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-a82bcf9d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a82bcf9d/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-a82bcf9d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a82bcf9d/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-a82bcf9d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a82bcf9d/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-a82bcf9d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a82bcf9d/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-a82bcf9d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a82bcf9d/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-a82bcf9d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a82bcf9d/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-a82bcf9d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a82bcf9d/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-a82bcf9d/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-a82bcf9d/inputs/seq.fa: 2
curr_seq: _AAAACCCCUUUU_
curr_seq: _AAAACCCCUUUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: AAAACCCCUUUU
chainId: B, chainSeq: AAAACCCCUUUU
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 12 nucleotides
chain B contains 12 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130
n_atoms_counter: 130
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((....((((_
chain: 2: _))))....))))_
nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13
nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14
nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15
nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16
nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 24.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -14.529339 (E_RNA)
where:
Base-Base interactions energy: -0.276
where: short stacking energy: -0.276
Base-Backbone interact. energy: -0.000
local terms energy: -89.902165
where:
bonds (distance) C4'-P energy: -23.318
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -17.621
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -5.545
Dist. restrs. and SS energy: 128.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -88.643385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.474920 (E_RNA)
where:
Base-Base interactions energy: -57.549
where: short stacking energy: -27.022
Base-Backbone interact. energy: -0.222
local terms energy: -53.333143
where:
bonds (distance) C4'-P energy: -10.455
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -12.198
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -6.014
Dist. restrs. and SS energy: 20.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -87.464413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.629622 (E_RNA)
where:
Base-Base interactions energy: -55.998
where: short stacking energy: -39.023
Base-Backbone interact. energy: -0.695
local terms energy: -74.971730
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -7.966
Dist. restrs. and SS energy: 44.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -79.649713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -79.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.477284 (E_RNA)
where:
Base-Base interactions energy: -56.406
where: short stacking energy: -29.251
Base-Backbone interact. energy: 0.196
local terms energy: -53.517652
where:
bonds (distance) C4'-P energy: -17.385
bonds (distance) P-C4' energy: -13.888
flat angles C4'-P-C4' energy: -10.761
flat angles P-C4'-P energy: -6.727
tors. eta vs tors. theta energy: -4.756
Dist. restrs. and SS energy: 29.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -99.811469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.811469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.139327 (E_RNA)
where:
Base-Base interactions energy: -60.869
where: short stacking energy: -25.823
Base-Backbone interact. energy: -1.005
local terms energy: -63.596912
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -5.297
tors. eta vs tors. theta energy: -6.150
Dist. restrs. and SS energy: 25.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -92.593341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.191898 (E_RNA)
where:
Base-Base interactions energy: -52.656
where: short stacking energy: -29.833
Base-Backbone interact. energy: -0.266
local terms energy: -58.518393
where:
bonds (distance) C4'-P energy: -14.206
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -7.010
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -7.677
Dist. restrs. and SS energy: 16.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -111.062643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.037249 (E_RNA)
where:
Base-Base interactions energy: -57.160
where: short stacking energy: -27.739
Base-Backbone interact. energy: -0.167
local terms energy: -61.987710
where:
bonds (distance) C4'-P energy: -11.247
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -10.434
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -5.760
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -51.502946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.848661 (E_RNA)
where:
Base-Base interactions energy: -34.682
where: short stacking energy: -33.506
Base-Backbone interact. energy: -0.032
local terms energy: -58.221630
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -17.601
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -2.800
Dist. restrs. and SS energy: 41.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -51.982757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -51.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.492599 (E_RNA)
where:
Base-Base interactions energy: -41.464
where: short stacking energy: -23.048
Base-Backbone interact. energy: 1.120
local terms energy: -45.848986
where:
bonds (distance) C4'-P energy: -14.414
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -10.441
flat angles P-C4'-P energy: -5.279
tors. eta vs tors. theta energy: -1.099
Dist. restrs. and SS energy: 32.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -125.145633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.715700 (E_RNA)
where:
Base-Base interactions energy: -81.264
where: short stacking energy: -26.382
Base-Backbone interact. energy: -0.056
local terms energy: -59.382889
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -11.642
flat angles P-C4'-P energy: -10.734
tors. eta vs tors. theta energy: -4.483
Dist. restrs. and SS energy: 8.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.987 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -82.278742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.278742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.385429 (E_RNA)
where:
Base-Base interactions energy: -51.597
where: short stacking energy: -30.593
Base-Backbone interact. energy: -0.355
local terms energy: -52.433543
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -17.999
flat angles C4'-P-C4' energy: -10.393
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: 1.559
Dist. restrs. and SS energy: 22.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -104.465247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.762899 (E_RNA)
where:
Base-Base interactions energy: -61.494
where: short stacking energy: -39.095
Base-Backbone interact. energy: -0.515
local terms energy: -64.753519
where:
bonds (distance) C4'-P energy: -14.727
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -13.198
flat angles P-C4'-P energy: -11.392
tors. eta vs tors. theta energy: -4.458
Dist. restrs. and SS energy: 22.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -121.402550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.402550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.411958 (E_RNA)
where:
Base-Base interactions energy: -82.756
where: short stacking energy: -26.671
Base-Backbone interact. energy: -0.065
local terms energy: -56.448826
where:
bonds (distance) C4'-P energy: -10.716
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -15.944
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -0.143
Dist. restrs. and SS energy: 14.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.858 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -96.617825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.818826 (E_RNA)
where:
Base-Base interactions energy: -55.809
where: short stacking energy: -20.855
Base-Backbone interact. energy: -1.006
local terms energy: -51.118688
where:
bonds (distance) C4'-P energy: -11.135
bonds (distance) P-C4' energy: -14.284
flat angles C4'-P-C4' energy: -11.601
flat angles P-C4'-P energy: -6.506
tors. eta vs tors. theta energy: -7.593
Dist. restrs. and SS energy: 8.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -109.020687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.020687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.249033 (E_RNA)
where:
Base-Base interactions energy: -59.345
where: short stacking energy: -20.410
Base-Backbone interact. energy: -0.434
local terms energy: -57.965417
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -18.462
flat angles C4'-P-C4' energy: -15.116
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: 2.365
Dist. restrs. and SS energy: 8.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -101.673419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.673419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.576354 (E_RNA)
where:
Base-Base interactions energy: -63.280
where: short stacking energy: -20.277
Base-Backbone interact. energy: -0.202
local terms energy: -47.331241
where:
bonds (distance) C4'-P energy: -9.533
bonds (distance) P-C4' energy: -11.152
flat angles C4'-P-C4' energy: -10.456
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -5.056
Dist. restrs. and SS energy: 8.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -62.146680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.445559 (E_RNA)
where:
Base-Base interactions energy: -41.292
where: short stacking energy: -20.953
Base-Backbone interact. energy: 1.463
local terms energy: -45.432598
where:
bonds (distance) C4'-P energy: -14.642
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -8.033
flat angles P-C4'-P energy: -6.193
tors. eta vs tors. theta energy: -0.155
Dist. restrs. and SS energy: 19.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -164.103321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.768404 (E_RNA)
where:
Base-Base interactions energy: -111.604
where: short stacking energy: -48.992
Base-Backbone interact. energy: -0.192
local terms energy: -69.686722
where:
bonds (distance) C4'-P energy: -11.876
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -11.364
Dist. restrs. and SS energy: 7.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.714 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 4
Temperature: 0.964286
Total energy: -133.779265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.779265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.704028 (E_RNA)
where:
Base-Base interactions energy: -82.744
where: short stacking energy: -39.448
Base-Backbone interact. energy: 0.128
local terms energy: -65.423589
where:
bonds (distance) C4'-P energy: -12.115
bonds (distance) P-C4' energy: -21.544
flat angles C4'-P-C4' energy: -11.567
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -11.242
Dist. restrs. and SS energy: 13.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -133.503254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.503254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.289369 (E_RNA)
where:
Base-Base interactions energy: -79.863
where: short stacking energy: -19.374
Base-Backbone interact. energy: -0.170
local terms energy: -66.397262
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -15.782
flat angles P-C4'-P energy: -10.634
tors. eta vs tors. theta energy: -4.053
Dist. restrs. and SS energy: 10.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -93.141759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.628920 (E_RNA)
where:
Base-Base interactions energy: -39.211
where: short stacking energy: -31.805
Base-Backbone interact. energy: -0.269
local terms energy: -67.617643
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -9.511
tors. eta vs tors. theta energy: -1.392
Dist. restrs. and SS energy: 13.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -152.250539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.250539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.691454 (E_RNA)
where:
Base-Base interactions energy: -101.168
where: short stacking energy: -33.453
Base-Backbone interact. energy: -0.960
local terms energy: -58.554207
where:
bonds (distance) C4'-P energy: -8.018
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -5.848
Dist. restrs. and SS energy: 7.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -101.173776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.173776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.295245 (E_RNA)
where:
Base-Base interactions energy: -64.434
where: short stacking energy: -23.517
Base-Backbone interact. energy: -0.315
local terms energy: -46.758037
where:
bonds (distance) C4'-P energy: -5.468
bonds (distance) P-C4' energy: -16.671
flat angles C4'-P-C4' energy: -11.623
flat angles P-C4'-P energy: -8.874
tors. eta vs tors. theta energy: -4.122
Dist. restrs. and SS energy: 8.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -82.864804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.864804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.922429 (E_RNA)
where:
Base-Base interactions energy: -43.856
where: short stacking energy: -20.902
Base-Backbone interact. energy: -0.430
local terms energy: -51.513578
where:
bonds (distance) C4'-P energy: -11.799
bonds (distance) P-C4' energy: -16.045
flat angles C4'-P-C4' energy: -11.725
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: 0.934
Dist. restrs. and SS energy: 12.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -90.932121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.932121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.367317 (E_RNA)
where:
Base-Base interactions energy: -44.371
where: short stacking energy: -12.175
Base-Backbone interact. energy: -0.356
local terms energy: -51.640580
where:
bonds (distance) C4'-P energy: -15.585
bonds (distance) P-C4' energy: -17.117
flat angles C4'-P-C4' energy: -13.944
flat angles P-C4'-P energy: -6.429
tors. eta vs tors. theta energy: 1.434
Dist. restrs. and SS energy: 5.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -175.725814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.959719 (E_RNA)
where:
Base-Base interactions energy: -110.929
where: short stacking energy: -38.294
Base-Backbone interact. energy: -0.189
local terms energy: -71.778878
where:
bonds (distance) C4'-P energy: -16.223
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -14.710
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -10.245
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.937 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -141.886847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.886847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.082719 (E_RNA)
where:
Base-Base interactions energy: -88.447
where: short stacking energy: -30.114
Base-Backbone interact. energy: -1.082
local terms energy: -58.682676
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -17.405
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -5.657
tors. eta vs tors. theta energy: -2.957
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -144.337024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.654083 (E_RNA)
where:
Base-Base interactions energy: -103.139
where: short stacking energy: -36.727
Base-Backbone interact. energy: -0.362
local terms energy: -52.252813
where:
bonds (distance) C4'-P energy: -8.973
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -6.753
tors. eta vs tors. theta energy: -3.581
Dist. restrs. and SS energy: 8.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -156.611268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.611268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.462113 (E_RNA)
where:
Base-Base interactions energy: -101.224
where: short stacking energy: -34.318
Base-Backbone interact. energy: -0.120
local terms energy: -60.118637
where:
bonds (distance) C4'-P energy: -17.037
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -11.061
flat angles P-C4'-P energy: -12.634
tors. eta vs tors. theta energy: -2.082
Dist. restrs. and SS energy: 4.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 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: 5
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -120.360921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.360921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.784638 (E_RNA)
where:
Base-Base interactions energy: -70.168
where: short stacking energy: -28.372
Base-Backbone interact. energy: -0.281
local terms energy: -60.337943
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -14.336
flat angles C4'-P-C4' energy: -16.265
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -2.303
Dist. restrs. and SS energy: 7.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.003 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -111.537418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.537418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.884086 (E_RNA)
where:
Base-Base interactions energy: -59.195
where: short stacking energy: -22.692
Base-Backbone interact. energy: -0.217
local terms energy: -61.318933
where:
bonds (distance) C4'-P energy: -15.587
bonds (distance) P-C4' energy: -16.666
flat angles C4'-P-C4' energy: -15.258
flat angles P-C4'-P energy: -6.736
tors. eta vs tors. theta energy: -7.072
Dist. restrs. and SS energy: 6.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -124.875449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.875449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.370591 (E_RNA)
where:
Base-Base interactions energy: -83.316
where: short stacking energy: -28.223
Base-Backbone interact. energy: -0.610
local terms energy: -45.704264
where:
bonds (distance) C4'-P energy: -7.802
bonds (distance) P-C4' energy: -15.987
flat angles C4'-P-C4' energy: -9.391
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -2.329
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -175.931940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.448592 (E_RNA)
where:
Base-Base interactions energy: -117.993
where: short stacking energy: -50.053
Base-Backbone interact. energy: -0.074
local terms energy: -63.052665
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -16.408
flat angles C4'-P-C4' energy: -13.988
flat angles P-C4'-P energy: -6.630
tors. eta vs tors. theta energy: -10.839
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -155.960063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.050305 (E_RNA)
where:
Base-Base interactions energy: -97.287
where: short stacking energy: -42.470
Base-Backbone interact. energy: -0.255
local terms energy: -61.873123
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -16.034
flat angles P-C4'-P energy: -4.067
tors. eta vs tors. theta energy: -6.059
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -172.152037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.152037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.572857 (E_RNA)
where:
Base-Base interactions energy: -115.039
where: short stacking energy: -46.565
Base-Backbone interact. energy: -0.352
local terms energy: -61.182514
where:
bonds (distance) C4'-P energy: -14.877
bonds (distance) P-C4' energy: -16.267
flat angles C4'-P-C4' energy: -10.866
flat angles P-C4'-P energy: -12.502
tors. eta vs tors. theta energy: -6.670
Dist. restrs. and SS energy: 4.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 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: 5
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -126.555047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.555047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.102140 (E_RNA)
where:
Base-Base interactions energy: -83.263
where: short stacking energy: -28.496
Base-Backbone interact. energy: 1.648
local terms energy: -53.609545
where:
bonds (distance) C4'-P energy: -12.630
bonds (distance) P-C4' energy: -14.586
flat angles C4'-P-C4' energy: -12.103
flat angles P-C4'-P energy: -5.671
tors. eta vs tors. theta energy: -8.620
Dist. restrs. and SS energy: 8.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (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: -126.940286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.940286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.682604 (E_RNA)
where:
Base-Base interactions energy: -86.425
where: short stacking energy: -30.315
Base-Backbone interact. energy: -0.330
local terms energy: -44.927304
where:
bonds (distance) C4'-P energy: -11.303
bonds (distance) P-C4' energy: -10.222
flat angles C4'-P-C4' energy: -8.367
flat angles P-C4'-P energy: -9.971
tors. eta vs tors. theta energy: -5.065
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: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -113.677554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.677554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.656866 (E_RNA)
where:
Base-Base interactions energy: -72.485
where: short stacking energy: -25.440
Base-Backbone interact. energy: 0.854
local terms energy: -49.862427
where:
bonds (distance) C4'-P energy: -6.316
bonds (distance) P-C4' energy: -17.568
flat angles C4'-P-C4' energy: -10.281
flat angles P-C4'-P energy: -7.922
tors. eta vs tors. theta energy: -7.776
Dist. restrs. and SS energy: 4.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.836 (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: 7
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -182.536564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.536564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.416466 (E_RNA)
where:
Base-Base interactions energy: -119.663
where: short stacking energy: -35.392
Base-Backbone interact. energy: 0.163
local terms energy: -65.916488
where:
bonds (distance) C4'-P energy: -17.697
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -14.904
flat angles P-C4'-P energy: -9.711
tors. eta vs tors. theta energy: -7.275
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -153.553433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.272246 (E_RNA)
where:
Base-Base interactions energy: -106.432
where: short stacking energy: -30.562
Base-Backbone interact. energy: -0.091
local terms energy: -50.013228
where:
bonds (distance) C4'-P energy: -12.679
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -8.279
flat angles P-C4'-P energy: -9.582
tors. eta vs tors. theta energy: -3.947
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -121.228835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.228835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.855994 (E_RNA)
where:
Base-Base interactions energy: -81.806
where: short stacking energy: -33.082
Base-Backbone interact. energy: 1.321
local terms energy: -52.408606
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -13.778
flat angles C4'-P-C4' energy: -12.323
flat angles P-C4'-P energy: -7.724
tors. eta vs tors. theta energy: -3.051
Dist. restrs. and SS energy: 11.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -142.753215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.753215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.126018 (E_RNA)
where:
Base-Base interactions energy: -89.065
where: short stacking energy: -36.086
Base-Backbone interact. energy: -0.194
local terms energy: -60.572777
where:
bonds (distance) C4'-P energy: -16.734
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -11.282
flat angles P-C4'-P energy: -8.025
tors. eta vs tors. theta energy: -7.770
Dist. restrs. and SS energy: 6.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -112.877301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.877301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.169043 (E_RNA)
where:
Base-Base interactions energy: -67.350
where: short stacking energy: -26.452
Base-Backbone interact. energy: -0.375
local terms energy: -54.695636
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -16.011
flat angles C4'-P-C4' energy: -12.509
flat angles P-C4'-P energy: -4.666
tors. eta vs tors. theta energy: -6.785
Dist. restrs. and SS energy: 9.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -110.060800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.060800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.177031 (E_RNA)
where:
Base-Base interactions energy: -71.308
where: short stacking energy: -24.888
Base-Backbone interact. energy: -0.585
local terms energy: -42.284110
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -16.202
flat angles C4'-P-C4' energy: -8.890
flat angles P-C4'-P energy: -2.707
tors. eta vs tors. theta energy: 2.036
Dist. restrs. and SS energy: 4.116 (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: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -145.540176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.540176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.179974 (E_RNA)
where:
Base-Base interactions energy: -96.269
where: short stacking energy: -31.762
Base-Backbone interact. energy: 0.755
local terms energy: -55.816993
where:
bonds (distance) C4'-P energy: -7.287
bonds (distance) P-C4' energy: -15.998
flat angles C4'-P-C4' energy: -14.189
flat angles P-C4'-P energy: -9.730
tors. eta vs tors. theta energy: -8.613
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (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: 7
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -159.988925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.988925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.804107 (E_RNA)
where:
Base-Base interactions energy: -100.098
where: short stacking energy: -26.269
Base-Backbone interact. energy: 1.162
local terms energy: -61.867809
where:
bonds (distance) C4'-P energy: -16.253
bonds (distance) P-C4' energy: -17.687
flat angles C4'-P-C4' energy: -14.867
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -1.385
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -158.898881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.898881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.426999 (E_RNA)
where:
Base-Base interactions energy: -98.948
where: short stacking energy: -39.034
Base-Backbone interact. energy: -0.109
local terms energy: -62.403122
where:
bonds (distance) C4'-P energy: -14.385
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -11.472
flat angles P-C4'-P energy: -10.100
tors. eta vs tors. theta energy: -6.669
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -146.076641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.076641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.058571 (E_RNA)
where:
Base-Base interactions energy: -98.249
where: short stacking energy: -35.778
Base-Backbone interact. energy: -1.001
local terms energy: -56.405126
where:
bonds (distance) C4'-P energy: -10.795
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -14.444
flat angles P-C4'-P energy: -7.091
tors. eta vs tors. theta energy: -5.974
Dist. restrs. and SS energy: 8.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -114.958622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.958622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.550240 (E_RNA)
where:
Base-Base interactions energy: -71.104
where: short stacking energy: -24.495
Base-Backbone interact. energy: -0.092
local terms energy: -63.488220
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -17.223
flat angles C4'-P-C4' energy: -16.937
flat angles P-C4'-P energy: -8.370
tors. eta vs tors. theta energy: -5.575
Dist. restrs. and SS energy: 17.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -143.632081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.632081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.762240 (E_RNA)
where:
Base-Base interactions energy: -89.928
where: short stacking energy: -38.240
Base-Backbone interact. energy: 0.393
local terms energy: -59.227026
where:
bonds (distance) C4'-P energy: -12.656
bonds (distance) P-C4' energy: -10.084
flat angles C4'-P-C4' energy: -18.895
flat angles P-C4'-P energy: -9.417
tors. eta vs tors. theta energy: -8.174
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -177.778207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.778207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.843175 (E_RNA)
where:
Base-Base interactions energy: -111.398
where: short stacking energy: -43.531
Base-Backbone interact. energy: -0.098
local terms energy: -68.106855
where:
bonds (distance) C4'-P energy: -12.791
bonds (distance) P-C4' energy: -15.015
flat angles C4'-P-C4' energy: -11.701
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -13.101
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -98.511215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.511215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.898445 (E_RNA)
where:
Base-Base interactions energy: -58.976
where: short stacking energy: -25.682
Base-Backbone interact. energy: 1.636
local terms energy: -49.902719
where:
bonds (distance) C4'-P energy: -11.677
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -6.457
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -3.236
Dist. restrs. and SS energy: 8.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (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: 4
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -189.026351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.026351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.925100 (E_RNA)
where:
Base-Base interactions energy: -122.265
where: short stacking energy: -45.452
Base-Backbone interact. energy: -0.035
local terms energy: -69.624887
where:
bonds (distance) C4'-P energy: -18.786
bonds (distance) P-C4' energy: -19.415
flat angles C4'-P-C4' energy: -8.797
flat angles P-C4'-P energy: -10.860
tors. eta vs tors. theta energy: -11.767
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -154.380328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.380328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.798948 (E_RNA)
where:
Base-Base interactions energy: -94.798
where: short stacking energy: -36.248
Base-Backbone interact. energy: -0.388
local terms energy: -63.612906
where:
bonds (distance) C4'-P energy: -15.705
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -14.983
flat angles P-C4'-P energy: -8.344
tors. eta vs tors. theta energy: -4.652
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -121.727989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.727989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.751509 (E_RNA)
where:
Base-Base interactions energy: -76.765
where: short stacking energy: -19.736
Base-Backbone interact. energy: -0.572
local terms energy: -58.529326
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -14.334
flat angles C4'-P-C4' energy: -16.568
flat angles P-C4'-P energy: -7.320
tors. eta vs tors. theta energy: -4.871
Dist. restrs. and SS energy: 12.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -130.262554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.262554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.409581 (E_RNA)
where:
Base-Base interactions energy: -93.177
where: short stacking energy: -29.626
Base-Backbone interact. energy: -0.185
local terms energy: -45.594476
where:
bonds (distance) C4'-P energy: -7.415
bonds (distance) P-C4' energy: -9.929
flat angles C4'-P-C4' energy: -17.674
flat angles P-C4'-P energy: -10.443
tors. eta vs tors. theta energy: -0.134
Dist. restrs. and SS energy: 8.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -177.364797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.364797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.253470 (E_RNA)
where:
Base-Base interactions energy: -116.518
where: short stacking energy: -46.376
Base-Backbone interact. energy: -0.110
local terms energy: -63.833545
where:
bonds (distance) C4'-P energy: -6.470
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: -11.026
tors. eta vs tors. theta energy: -14.217
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -135.491390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.491390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.437868 (E_RNA)
where:
Base-Base interactions energy: -86.661
where: short stacking energy: -32.810
Base-Backbone interact. energy: 1.352
local terms energy: -54.129262
where:
bonds (distance) C4'-P energy: -12.986
bonds (distance) P-C4' energy: -12.706
flat angles C4'-P-C4' energy: -14.404
flat angles P-C4'-P energy: -5.962
tors. eta vs tors. theta energy: -8.070
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -121.384299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.384299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.217244 (E_RNA)
where:
Base-Base interactions energy: -79.285
where: short stacking energy: -32.844
Base-Backbone interact. energy: -0.236
local terms energy: -52.846304
where:
bonds (distance) C4'-P energy: -18.275
bonds (distance) P-C4' energy: -10.423
flat angles C4'-P-C4' energy: -12.011
flat angles P-C4'-P energy: -10.834
tors. eta vs tors. theta energy: -1.303
Dist. restrs. and SS energy: 9.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -188.626796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.626796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.443152 (E_RNA)
where:
Base-Base interactions energy: -127.154
where: short stacking energy: -51.547
Base-Backbone interact. energy: -0.075
local terms energy: -63.240409
where:
bonds (distance) C4'-P energy: -17.449
bonds (distance) P-C4' energy: -12.073
flat angles C4'-P-C4' energy: -14.290
flat angles P-C4'-P energy: -5.221
tors. eta vs tors. theta energy: -14.208
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -195.813655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.656496 (E_RNA)
where:
Base-Base interactions energy: -131.503
where: short stacking energy: -56.088
Base-Backbone interact. energy: -0.132
local terms energy: -66.021638
where:
bonds (distance) C4'-P energy: -17.659
bonds (distance) P-C4' energy: -15.338
flat angles C4'-P-C4' energy: -10.007
flat angles P-C4'-P energy: -10.027
tors. eta vs tors. theta energy: -12.991
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -147.110523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.110523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.856925 (E_RNA)
where:
Base-Base interactions energy: -94.346
where: short stacking energy: -36.518
Base-Backbone interact. energy: -0.420
local terms energy: -62.090093
where:
bonds (distance) C4'-P energy: -10.753
bonds (distance) P-C4' energy: -17.549
flat angles C4'-P-C4' energy: -17.552
flat angles P-C4'-P energy: -9.906
tors. eta vs tors. theta energy: -6.329
Dist. restrs. and SS energy: 9.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -119.457223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.457223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.975651 (E_RNA)
where:
Base-Base interactions energy: -81.679
where: short stacking energy: -28.662
Base-Backbone interact. energy: -0.395
local terms energy: -49.901323
where:
bonds (distance) C4'-P energy: -11.955
bonds (distance) P-C4' energy: -16.641
flat angles C4'-P-C4' energy: -8.608
flat angles P-C4'-P energy: -6.440
tors. eta vs tors. theta energy: -6.259
Dist. restrs. and SS energy: 12.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -188.401470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.401470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.905315 (E_RNA)
where:
Base-Base interactions energy: -131.498
where: short stacking energy: -54.487
Base-Backbone interact. energy: -0.076
local terms energy: -58.631463
where:
bonds (distance) C4'-P energy: -9.714
bonds (distance) P-C4' energy: -14.690
flat angles C4'-P-C4' energy: -13.130
flat angles P-C4'-P energy: -10.280
tors. eta vs tors. theta energy: -10.818
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -139.937010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.937010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.081016 (E_RNA)
where:
Base-Base interactions energy: -101.465
where: short stacking energy: -42.088
Base-Backbone interact. energy: -0.231
local terms energy: -48.385614
where:
bonds (distance) C4'-P energy: -11.471
bonds (distance) P-C4' energy: -10.514
flat angles C4'-P-C4' energy: -6.023
flat angles P-C4'-P energy: -12.076
tors. eta vs tors. theta energy: -8.302
Dist. restrs. and SS energy: 10.144 (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: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -126.979819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.979819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.121394 (E_RNA)
where:
Base-Base interactions energy: -78.805
where: short stacking energy: -36.348
Base-Backbone interact. energy: -0.243
local terms energy: -54.256111
where:
bonds (distance) C4'-P energy: -13.553
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -15.285
flat angles P-C4'-P energy: -2.324
tors. eta vs tors. theta energy: -7.390
Dist. restrs. and SS energy: 6.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -123.165604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.165604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.628099 (E_RNA)
where:
Base-Base interactions energy: -90.200
where: short stacking energy: -40.168
Base-Backbone interact. energy: 2.203
local terms energy: -44.827689
where:
bonds (distance) C4'-P energy: -10.220
bonds (distance) P-C4' energy: -12.900
flat angles C4'-P-C4' energy: -8.122
flat angles P-C4'-P energy: -9.051
tors. eta vs tors. theta energy: -4.535
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.197 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -197.429041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.429041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.584081 (E_RNA)
where:
Base-Base interactions energy: -127.013
where: short stacking energy: -51.384
Base-Backbone interact. energy: -0.163
local terms energy: -73.458831
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -20.259
flat angles C4'-P-C4' energy: -11.724
flat angles P-C4'-P energy: -11.587
tors. eta vs tors. theta energy: -12.013
Dist. restrs. and SS energy: 3.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -158.096090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.096090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.081067 (E_RNA)
where:
Base-Base interactions energy: -108.260
where: short stacking energy: -46.706
Base-Backbone interact. energy: -0.232
local terms energy: -59.588696
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -14.150
flat angles P-C4'-P energy: -8.580
tors. eta vs tors. theta energy: -1.680
Dist. restrs. and SS energy: 9.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -195.522824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.522824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.533776 (E_RNA)
where:
Base-Base interactions energy: -129.340
where: short stacking energy: -50.474
Base-Backbone interact. energy: -0.077
local terms energy: -67.832856
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -15.939
flat angles P-C4'-P energy: -9.455
tors. eta vs tors. theta energy: -11.971
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -199.651148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.651148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.223289 (E_RNA)
where:
Base-Base interactions energy: -138.397
where: short stacking energy: -56.361
Base-Backbone interact. energy: 0.145
local terms energy: -68.505831
where:
bonds (distance) C4'-P energy: -11.291
bonds (distance) P-C4' energy: -17.355
flat angles C4'-P-C4' energy: -15.975
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -15.639
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.534 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -107.706187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.706187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.406399 (E_RNA)
where:
Base-Base interactions energy: -71.766
where: short stacking energy: -36.810
Base-Backbone interact. energy: -1.361
local terms energy: -48.279211
where:
bonds (distance) C4'-P energy: -11.805
bonds (distance) P-C4' energy: -14.850
flat angles C4'-P-C4' energy: -9.328
flat angles P-C4'-P energy: -8.094
tors. eta vs tors. theta energy: -4.203
Dist. restrs. and SS energy: 13.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -158.486236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.486236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.032202 (E_RNA)
where:
Base-Base interactions energy: -116.846
where: short stacking energy: -49.953
Base-Backbone interact. energy: -0.145
local terms energy: -50.040745
where:
bonds (distance) C4'-P energy: -11.772
bonds (distance) P-C4' energy: -8.755
flat angles C4'-P-C4' energy: -7.584
flat angles P-C4'-P energy: -9.276
tors. eta vs tors. theta energy: -12.653
Dist. restrs. and SS energy: 8.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -136.652884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.652884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.778413 (E_RNA)
where:
Base-Base interactions energy: -87.373
where: short stacking energy: -38.596
Base-Backbone interact. energy: 1.550
local terms energy: -58.800261
where:
bonds (distance) C4'-P energy: -16.352
bonds (distance) P-C4' energy: -14.303
flat angles C4'-P-C4' energy: -10.612
flat angles P-C4'-P energy: -5.763
tors. eta vs tors. theta energy: -11.770
Dist. restrs. and SS energy: 7.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -125.392188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.392188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.528804 (E_RNA)
where:
Base-Base interactions energy: -86.193
where: short stacking energy: -23.589
Base-Backbone interact. energy: -1.046
local terms energy: -49.570761
where:
bonds (distance) C4'-P energy: -12.202
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -8.028
flat angles P-C4'-P energy: -4.743
tors. eta vs tors. theta energy: -6.342
Dist. restrs. and SS energy: 9.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -197.842715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.842715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.704458 (E_RNA)
where:
Base-Base interactions energy: -124.806
where: short stacking energy: -45.523
Base-Backbone interact. energy: -0.260
local terms energy: -73.751139
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -16.317
flat angles P-C4'-P energy: -6.927
tors. eta vs tors. theta energy: -13.198
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -181.406567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.406567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.130730 (E_RNA)
where:
Base-Base interactions energy: -120.539
where: short stacking energy: -39.750
Base-Backbone interact. energy: -0.361
local terms energy: -63.231040
where:
bonds (distance) C4'-P energy: -15.067
bonds (distance) P-C4' energy: -17.577
flat angles C4'-P-C4' energy: -17.049
flat angles P-C4'-P energy: -9.717
tors. eta vs tors. theta energy: -3.821
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -202.719405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.719405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.397970 (E_RNA)
where:
Base-Base interactions energy: -139.873
where: short stacking energy: -58.208
Base-Backbone interact. energy: -0.310
local terms energy: -63.506699
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -12.153
flat angles C4'-P-C4' energy: -10.336
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -11.693
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -186.542610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.542610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.967596 (E_RNA)
where:
Base-Base interactions energy: -125.870
where: short stacking energy: -49.447
Base-Backbone interact. energy: -0.530
local terms energy: -63.379054
where:
bonds (distance) C4'-P energy: -12.265
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -13.152
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -157.512737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.512737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.166523 (E_RNA)
where:
Base-Base interactions energy: -107.607
where: short stacking energy: -39.041
Base-Backbone interact. energy: 1.308
local terms energy: -56.866963
where:
bonds (distance) C4'-P energy: -11.773
bonds (distance) P-C4' energy: -14.112
flat angles C4'-P-C4' energy: -14.084
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -4.144
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -112.796758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.796758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.973817 (E_RNA)
where:
Base-Base interactions energy: -73.099
where: short stacking energy: -16.003
Base-Backbone interact. energy: -0.446
local terms energy: -50.939206
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -11.772
flat angles P-C4'-P energy: -4.154
tors. eta vs tors. theta energy: 1.684
Dist. restrs. and SS energy: 11.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -131.354418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.354418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.632032 (E_RNA)
where:
Base-Base interactions energy: -82.030
where: short stacking energy: -29.720
Base-Backbone interact. energy: -0.275
local terms energy: -57.128055
where:
bonds (distance) C4'-P energy: -10.746
bonds (distance) P-C4' energy: -17.370
flat angles C4'-P-C4' energy: -12.302
flat angles P-C4'-P energy: -5.087
tors. eta vs tors. theta energy: -11.623
Dist. restrs. and SS energy: 7.278 (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: 5
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -121.024935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.024935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.677658 (E_RNA)
where:
Base-Base interactions energy: -86.092
where: short stacking energy: -28.961
Base-Backbone interact. energy: -0.582
local terms energy: -47.233477
where:
bonds (distance) C4'-P energy: -7.388
bonds (distance) P-C4' energy: -14.103
flat angles C4'-P-C4' energy: -11.303
flat angles P-C4'-P energy: -13.149
tors. eta vs tors. theta energy: -1.291
Dist. restrs. and SS energy: 11.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -185.496021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.496021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.467430 (E_RNA)
where:
Base-Base interactions energy: -119.234
where: short stacking energy: -46.965
Base-Backbone interact. energy: -0.062
local terms energy: -69.317569
where:
bonds (distance) C4'-P energy: -17.490
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -13.073
flat angles P-C4'-P energy: -9.016
tors. eta vs tors. theta energy: -12.811
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -219.496402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.496402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.781662 (E_RNA)
where:
Base-Base interactions energy: -144.177
where: short stacking energy: -57.787
Base-Backbone interact. energy: -0.136
local terms energy: -76.843893
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -19.580
flat angles C4'-P-C4' energy: -13.426
flat angles P-C4'-P energy: -12.457
tors. eta vs tors. theta energy: -12.570
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -167.440506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.440506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.093876 (E_RNA)
where:
Base-Base interactions energy: -114.366
where: short stacking energy: -36.523
Base-Backbone interact. energy: -0.317
local terms energy: -55.410518
where:
bonds (distance) C4'-P energy: -13.263
bonds (distance) P-C4' energy: -16.868
flat angles C4'-P-C4' energy: -15.162
flat angles P-C4'-P energy: -6.387
tors. eta vs tors. theta energy: -3.731
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -162.880234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.880234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.860205 (E_RNA)
where:
Base-Base interactions energy: -103.292
where: short stacking energy: -39.024
Base-Backbone interact. energy: -0.122
local terms energy: -65.758266
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -16.055
flat angles C4'-P-C4' energy: -16.168
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -5.181
Dist. restrs. and SS energy: 5.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -164.012027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.012027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.499225 (E_RNA)
where:
Base-Base interactions energy: -108.784
where: short stacking energy: -40.530
Base-Backbone interact. energy: 0.141
local terms energy: -57.855372
where:
bonds (distance) C4'-P energy: -8.187
bonds (distance) P-C4' energy: -17.926
flat angles C4'-P-C4' energy: -10.143
flat angles P-C4'-P energy: -8.825
tors. eta vs tors. theta energy: -12.775
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -126.089008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.089008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.333786 (E_RNA)
where:
Base-Base interactions energy: -83.735
where: short stacking energy: -30.318
Base-Backbone interact. energy: -0.489
local terms energy: -53.109932
where:
bonds (distance) C4'-P energy: -14.070
bonds (distance) P-C4' energy: -14.910
flat angles C4'-P-C4' energy: -10.830
flat angles P-C4'-P energy: -6.997
tors. eta vs tors. theta energy: -6.303
Dist. restrs. and SS energy: 11.245 (S_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: -98.075067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.075067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.892935 (E_RNA)
where:
Base-Base interactions energy: -57.471
where: short stacking energy: -24.730
Base-Backbone interact. energy: -0.223
local terms energy: -56.408064
where:
bonds (distance) C4'-P energy: -16.271
bonds (distance) P-C4' energy: -16.239
flat angles C4'-P-C4' energy: -11.477
flat angles P-C4'-P energy: -9.433
tors. eta vs tors. theta energy: -2.988
Dist. restrs. and SS energy: 14.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -115.885048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.885048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.841361 (E_RNA)
where:
Base-Base interactions energy: -72.681
where: short stacking energy: -29.252
Base-Backbone interact. energy: 0.536
local terms energy: -56.696413
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -13.259
flat angles C4'-P-C4' energy: -8.123
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -8.668
Dist. restrs. and SS energy: 12.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -219.622542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.622542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.889495 (E_RNA)
where:
Base-Base interactions energy: -142.473
where: short stacking energy: -58.736
Base-Backbone interact. energy: -0.063
local terms energy: -80.055555
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -16.763
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -13.904
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -188.890681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.890681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.275648 (E_RNA)
where:
Base-Base interactions energy: -122.988
where: short stacking energy: -49.034
Base-Backbone interact. energy: -0.099
local terms energy: -69.188540
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -13.185
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -8.240
tors. eta vs tors. theta energy: -13.431
Dist. restrs. and SS energy: 3.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -183.853665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.853665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.162917 (E_RNA)
where:
Base-Base interactions energy: -122.968
where: short stacking energy: -40.513
Base-Backbone interact. energy: -0.425
local terms energy: -62.769719
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -16.227
flat angles C4'-P-C4' energy: -15.442
flat angles P-C4'-P energy: -7.978
tors. eta vs tors. theta energy: -6.747
Dist. restrs. and SS energy: 2.309 (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: 3
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -160.472104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.472104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.575575 (E_RNA)
where:
Base-Base interactions energy: -106.365
where: short stacking energy: -33.138
Base-Backbone interact. energy: -0.114
local terms energy: -56.095838
where:
bonds (distance) C4'-P energy: -8.751
bonds (distance) P-C4' energy: -16.487
flat angles C4'-P-C4' energy: -16.071
flat angles P-C4'-P energy: -8.392
tors. eta vs tors. theta energy: -6.395
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -187.610010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.610010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.339461 (E_RNA)
where:
Base-Base interactions energy: -120.332
where: short stacking energy: -56.533
Base-Backbone interact. energy: -0.219
local terms energy: -74.302800
where:
bonds (distance) C4'-P energy: -14.881
bonds (distance) P-C4' energy: -15.281
flat angles C4'-P-C4' energy: -17.153
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -14.156
Dist. restrs. and SS energy: 6.729 (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: 6
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -155.948265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.948265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.511785 (E_RNA)
where:
Base-Base interactions energy: -97.285
where: short stacking energy: -37.024
Base-Backbone interact. energy: -0.411
local terms energy: -61.328419
where:
bonds (distance) C4'-P energy: -15.985
bonds (distance) P-C4' energy: -18.342
flat angles C4'-P-C4' energy: -9.353
flat angles P-C4'-P energy: -8.263
tors. eta vs tors. theta energy: -9.386
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -140.828502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.828502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.397814 (E_RNA)
where:
Base-Base interactions energy: -92.375
where: short stacking energy: -36.791
Base-Backbone interact. energy: -0.292
local terms energy: -57.234826
where:
bonds (distance) C4'-P energy: -11.482
bonds (distance) P-C4' energy: -17.880
flat angles C4'-P-C4' energy: -12.394
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -3.609
Dist. restrs. and SS energy: 6.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -102.203908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.203908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.142234 (E_RNA)
where:
Base-Base interactions energy: -61.924
where: short stacking energy: -31.209
Base-Backbone interact. energy: -0.723
local terms energy: -51.984298
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -12.112
flat angles C4'-P-C4' energy: -12.021
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -6.985
Dist. restrs. and SS energy: 11.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -216.451919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.451919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.049246 (E_RNA)
where:
Base-Base interactions energy: -138.434
where: short stacking energy: -53.836
Base-Backbone interact. energy: -0.007
local terms energy: -78.607907
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -15.885
flat angles C4'-P-C4' energy: -14.998
flat angles P-C4'-P energy: -13.061
tors. eta vs tors. theta energy: -16.430
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: 2, replica: 7
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -186.335222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.335222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.499144 (E_RNA)
where:
Base-Base interactions energy: -126.295
where: short stacking energy: -54.720
Base-Backbone interact. energy: -0.462
local terms energy: -61.742098
where:
bonds (distance) C4'-P energy: -17.568
bonds (distance) P-C4' energy: -19.678
flat angles C4'-P-C4' energy: -13.103
flat angles P-C4'-P energy: -7.576
tors. eta vs tors. theta energy: -3.817
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -191.818916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.818916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.134910 (E_RNA)
where:
Base-Base interactions energy: -125.972
where: short stacking energy: -51.273
Base-Backbone interact. energy: -0.034
local terms energy: -69.129859
where:
bonds (distance) C4'-P energy: -10.717
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -13.936
flat angles P-C4'-P energy: -10.867
tors. eta vs tors. theta energy: -13.850
Dist. restrs. and SS energy: 3.316 (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: 1
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -188.189274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.189274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.273300 (E_RNA)
where:
Base-Base interactions energy: -121.171
where: short stacking energy: -49.594
Base-Backbone interact. energy: 1.161
local terms energy: -69.263387
where:
bonds (distance) C4'-P energy: -14.913
bonds (distance) P-C4' energy: -15.657
flat angles C4'-P-C4' energy: -13.081
flat angles P-C4'-P energy: -12.240
tors. eta vs tors. theta energy: -13.372
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: 5, replica: 3
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -157.640005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.640005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.021124 (E_RNA)
where:
Base-Base interactions energy: -109.892
where: short stacking energy: -39.324
Base-Backbone interact. energy: -0.100
local terms energy: -57.029133
where:
bonds (distance) C4'-P energy: -13.280
bonds (distance) P-C4' energy: -16.692
flat angles C4'-P-C4' energy: -7.601
flat angles P-C4'-P energy: -8.782
tors. eta vs tors. theta energy: -10.674
Dist. restrs. and SS energy: 9.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -143.862165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.862165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.194538 (E_RNA)
where:
Base-Base interactions energy: -91.860
where: short stacking energy: -41.504
Base-Backbone interact. energy: 0.449
local terms energy: -55.783526
where:
bonds (distance) C4'-P energy: -12.202
bonds (distance) P-C4' energy: -14.383
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -8.818
tors. eta vs tors. theta energy: -8.020
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: 7, replica: 5
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -140.437051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.437051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.835593 (E_RNA)
where:
Base-Base interactions energy: -95.639
where: short stacking energy: -26.283
Base-Backbone interact. energy: -0.289
local terms energy: -48.907169
where:
bonds (distance) C4'-P energy: -12.660
bonds (distance) P-C4' energy: -12.460
flat angles C4'-P-C4' energy: -14.780
flat angles P-C4'-P energy: -7.668
tors. eta vs tors. theta energy: -1.339
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -77.673146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.673146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.444250 (E_RNA)
where:
Base-Base interactions energy: -41.956
where: short stacking energy: -22.252
Base-Backbone interact. energy: 1.217
local terms energy: -51.121330
where:
bonds (distance) C4'-P energy: -12.803
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -8.578
flat angles P-C4'-P energy: -9.041
tors. eta vs tors. theta energy: 0.131
Dist. restrs. and SS energy: 13.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -231.881747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.881747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.081057 (E_RNA)
where:
Base-Base interactions energy: -153.658
where: short stacking energy: -65.597
Base-Backbone interact. energy: -0.161
local terms energy: -78.411808
where:
bonds (distance) C4'-P energy: -13.926
bonds (distance) P-C4' energy: -18.606
flat angles C4'-P-C4' energy: -17.558
flat angles P-C4'-P energy: -11.215
tors. eta vs tors. theta energy: -17.108
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -184.925657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.925657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.805640 (E_RNA)
where:
Base-Base interactions energy: -124.561
where: short stacking energy: -50.331
Base-Backbone interact. energy: -0.386
local terms energy: -63.858702
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -14.078
flat angles C4'-P-C4' energy: -17.705
flat angles P-C4'-P energy: -9.586
tors. eta vs tors. theta energy: -7.302
Dist. restrs. and SS energy: 3.880 (S_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: 16
Temperature: 1.028571
Total energy: -188.359833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.359833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.529802 (E_RNA)
where:
Base-Base interactions energy: -125.408
where: short stacking energy: -47.808
Base-Backbone interact. energy: -0.291
local terms energy: -67.465844
where:
bonds (distance) C4'-P energy: -15.356
bonds (distance) P-C4' energy: -14.860
flat angles C4'-P-C4' energy: -15.286
flat angles P-C4'-P energy: -10.307
tors. eta vs tors. theta energy: -11.656
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -192.594481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.331157 (E_RNA)
where:
Base-Base interactions energy: -120.674
where: short stacking energy: -52.091
Base-Backbone interact. energy: 1.278
local terms energy: -75.298128
where:
bonds (distance) C4'-P energy: -16.017
bonds (distance) P-C4' energy: -17.670
flat angles C4'-P-C4' energy: -14.226
flat angles P-C4'-P energy: -10.605
tors. eta vs tors. theta energy: -16.780
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -177.182787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.182787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.282775 (E_RNA)
where:
Base-Base interactions energy: -125.626
where: short stacking energy: -48.527
Base-Backbone interact. energy: -0.031
local terms energy: -62.181717
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -8.751
flat angles P-C4'-P energy: -9.393
tors. eta vs tors. theta energy: -9.354
Dist. restrs. and SS energy: 9.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -143.848421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.848421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.197000 (E_RNA)
where:
Base-Base interactions energy: -98.656
where: short stacking energy: -22.393
Base-Backbone interact. energy: -0.207
local terms energy: -46.334035
where:
bonds (distance) C4'-P energy: -11.234
bonds (distance) P-C4' energy: -12.281
flat angles C4'-P-C4' energy: -11.599
flat angles P-C4'-P energy: -5.330
tors. eta vs tors. theta energy: -5.891
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -126.021908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.021908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.614875 (E_RNA)
where:
Base-Base interactions energy: -77.223
where: short stacking energy: -32.228
Base-Backbone interact. energy: -0.319
local terms energy: -56.754940
where:
bonds (distance) C4'-P energy: -15.457
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -13.000
flat angles P-C4'-P energy: -3.323
tors. eta vs tors. theta energy: -5.440
Dist. restrs. and SS energy: 7.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -58.096335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.096335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.725815 (E_RNA)
where:
Base-Base interactions energy: -29.063
where: short stacking energy: -9.463
Base-Backbone interact. energy: -0.794
local terms energy: -47.064483
where:
bonds (distance) C4'-P energy: -12.244
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -11.040
flat angles P-C4'-P energy: -4.442
tors. eta vs tors. theta energy: -1.768
Dist. restrs. and SS energy: 18.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -222.728314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.728314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.906489 (E_RNA)
where:
Base-Base interactions energy: -135.155
where: short stacking energy: -54.463
Base-Backbone interact. energy: -0.158
local terms energy: -87.594122
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -19.142
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -16.788
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -195.630001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.630001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.170676 (E_RNA)
where:
Base-Base interactions energy: -129.002
where: short stacking energy: -51.750
Base-Backbone interact. energy: -0.432
local terms energy: -68.736798
where:
bonds (distance) C4'-P energy: -14.290
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -14.743
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -9.711
Dist. restrs. and SS energy: 2.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -175.333594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.333594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.986466 (E_RNA)
where:
Base-Base interactions energy: -111.775
where: short stacking energy: -40.072
Base-Backbone interact. energy: -0.030
local terms energy: -69.308052
where:
bonds (distance) C4'-P energy: -16.616
bonds (distance) P-C4' energy: -16.929
flat angles C4'-P-C4' energy: -13.618
flat angles P-C4'-P energy: -12.291
tors. eta vs tors. theta energy: -9.854
Dist. restrs. and SS energy: 5.653 (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: 1
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -194.014977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.014977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.423351 (E_RNA)
where:
Base-Base interactions energy: -121.867
where: short stacking energy: -51.748
Base-Backbone interact. energy: -0.345
local terms energy: -74.211322
where:
bonds (distance) C4'-P energy: -14.070
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -16.393
flat angles P-C4'-P energy: -8.784
tors. eta vs tors. theta energy: -14.873
Dist. restrs. and SS energy: 2.408 (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: 17
Temperature: 1.157143
Total energy: -150.098488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.098488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.837972 (E_RNA)
where:
Base-Base interactions energy: -101.290
where: short stacking energy: -45.595
Base-Backbone interact. energy: -0.189
local terms energy: -60.007464
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -16.070
flat angles C4'-P-C4' energy: -15.576
flat angles P-C4'-P energy: -3.340
tors. eta vs tors. theta energy: -10.171
Dist. restrs. and SS energy: 10.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -157.516980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.516980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.815743 (E_RNA)
where:
Base-Base interactions energy: -99.974
where: short stacking energy: -26.625
Base-Backbone interact. energy: -0.308
local terms energy: -61.949963
where:
bonds (distance) C4'-P energy: -12.898
bonds (distance) P-C4' energy: -18.656
flat angles C4'-P-C4' energy: -15.646
flat angles P-C4'-P energy: -6.518
tors. eta vs tors. theta energy: -8.231
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -124.935889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.935889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.524130 (E_RNA)
where:
Base-Base interactions energy: -82.807
where: short stacking energy: -35.248
Base-Backbone interact. energy: -0.704
local terms energy: -50.012595
where:
bonds (distance) C4'-P energy: -11.346
bonds (distance) P-C4' energy: -13.748
flat angles C4'-P-C4' energy: -12.992
flat angles P-C4'-P energy: -7.683
tors. eta vs tors. theta energy: -4.244
Dist. restrs. and SS energy: 8.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -85.763588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.763588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.404507 (E_RNA)
where:
Base-Base interactions energy: -57.869
where: short stacking energy: -16.229
Base-Backbone interact. energy: 0.152
local terms energy: -41.809399
where:
bonds (distance) C4'-P energy: -10.008
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -9.303
flat angles P-C4'-P energy: -6.115
tors. eta vs tors. theta energy: 2.576
Dist. restrs. and SS energy: 13.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -229.573104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.573104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.003170 (E_RNA)
where:
Base-Base interactions energy: -143.265
where: short stacking energy: -63.648
Base-Backbone interact. energy: -0.095
local terms energy: -88.311814
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -19.687
flat angles C4'-P-C4' energy: -18.107
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -19.876
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -186.150171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.150171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.920094 (E_RNA)
where:
Base-Base interactions energy: -125.186
where: short stacking energy: -49.903
Base-Backbone interact. energy: 0.400
local terms energy: -67.271447
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -11.833
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -7.720
Dist. restrs. and SS energy: 5.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -211.218009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.218009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.484074 (E_RNA)
where:
Base-Base interactions energy: -140.874
where: short stacking energy: -58.978
Base-Backbone interact. energy: 1.523
local terms energy: -75.048491
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -16.501
flat angles C4'-P-C4' energy: -10.344
flat angles P-C4'-P energy: -9.318
tors. eta vs tors. theta energy: -22.795
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -169.000218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.139736 (E_RNA)
where:
Base-Base interactions energy: -111.248
where: short stacking energy: -42.310
Base-Backbone interact. energy: -0.272
local terms energy: -62.383892
where:
bonds (distance) C4'-P energy: -15.759
bonds (distance) P-C4' energy: -16.797
flat angles C4'-P-C4' energy: -12.591
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -8.099
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -165.638565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.672114 (E_RNA)
where:
Base-Base interactions energy: -105.200
where: short stacking energy: -42.753
Base-Backbone interact. energy: -0.071
local terms energy: -65.400969
where:
bonds (distance) C4'-P energy: -17.002
bonds (distance) P-C4' energy: -13.618
flat angles C4'-P-C4' energy: -17.213
flat angles P-C4'-P energy: -5.586
tors. eta vs tors. theta energy: -11.981
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -173.631259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.631259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.908698 (E_RNA)
where:
Base-Base interactions energy: -116.746
where: short stacking energy: -49.852
Base-Backbone interact. energy: -0.104
local terms energy: -62.058321
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -8.306
flat angles P-C4'-P energy: -8.699
tors. eta vs tors. theta energy: -10.461
Dist. restrs. and SS energy: 5.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -117.518107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.518107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.461140 (E_RNA)
where:
Base-Base interactions energy: -78.972
where: short stacking energy: -21.307
Base-Backbone interact. energy: -0.071
local terms energy: -47.846593
where:
bonds (distance) C4'-P energy: -17.399
bonds (distance) P-C4' energy: -10.612
flat angles C4'-P-C4' energy: -8.716
flat angles P-C4'-P energy: -11.130
tors. eta vs tors. theta energy: 0.009
Dist. restrs. and SS energy: 8.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -96.495255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.495255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.246849 (E_RNA)
where:
Base-Base interactions energy: -57.850
where: short stacking energy: -22.600
Base-Backbone interact. energy: 0.657
local terms energy: -49.053917
where:
bonds (distance) C4'-P energy: -9.267
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -13.252
flat angles P-C4'-P energy: -9.665
tors. eta vs tors. theta energy: -0.961
Dist. restrs. and SS energy: 9.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -237.063498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.063498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.389956 (E_RNA)
where:
Base-Base interactions energy: -156.097
where: short stacking energy: -69.980
Base-Backbone interact. energy: -0.134
local terms energy: -81.914785
where:
bonds (distance) C4'-P energy: -15.072
bonds (distance) P-C4' energy: -18.618
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -12.846
tors. eta vs tors. theta energy: -18.275
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -211.901867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.901867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.717563 (E_RNA)
where:
Base-Base interactions energy: -138.120
where: short stacking energy: -62.720
Base-Backbone interact. energy: -0.019
local terms energy: -74.578314
where:
bonds (distance) C4'-P energy: -10.006
bonds (distance) P-C4' energy: -15.984
flat angles C4'-P-C4' energy: -15.376
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -21.377
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: 3, replica: 7
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -178.107056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.107056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.052128 (E_RNA)
where:
Base-Base interactions energy: -111.870
where: short stacking energy: -46.018
Base-Backbone interact. energy: -0.224
local terms energy: -70.958355
where:
bonds (distance) C4'-P energy: -15.338
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -18.905
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -7.181
Dist. restrs. and SS energy: 4.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 19
Temperature: 1.092857
Total energy: -184.796313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.796313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.811936 (E_RNA)
where:
Base-Base interactions energy: -117.529
where: short stacking energy: -53.356
Base-Backbone interact. energy: -0.699
local terms energy: -68.584230
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -17.313
flat angles C4'-P-C4' energy: -16.549
flat angles P-C4'-P energy: -10.245
tors. eta vs tors. theta energy: -9.290
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -174.575416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.575416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.845164 (E_RNA)
where:
Base-Base interactions energy: -121.548
where: short stacking energy: -47.939
Base-Backbone interact. energy: -0.309
local terms energy: -59.744626
where:
bonds (distance) C4'-P energy: -15.584
bonds (distance) P-C4' energy: -15.031
flat angles C4'-P-C4' energy: -7.489
flat angles P-C4'-P energy: -8.875
tors. eta vs tors. theta energy: -12.765
Dist. restrs. and SS energy: 4.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -173.136673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.136673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.140942 (E_RNA)
where:
Base-Base interactions energy: -113.433
where: short stacking energy: -43.337
Base-Backbone interact. energy: -0.033
local terms energy: -65.935284
where:
bonds (distance) C4'-P energy: -11.820
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -13.791
flat angles P-C4'-P energy: -9.108
tors. eta vs tors. theta energy: -13.613
Dist. restrs. and SS energy: 5.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -148.768699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.768699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.915373 (E_RNA)
where:
Base-Base interactions energy: -93.795
where: short stacking energy: -30.859
Base-Backbone interact. energy: -0.944
local terms energy: -61.176733
where:
bonds (distance) C4'-P energy: -17.212
bonds (distance) P-C4' energy: -17.199
flat angles C4'-P-C4' energy: -12.364
flat angles P-C4'-P energy: -11.685
tors. eta vs tors. theta energy: -2.717
Dist. restrs. and SS energy: 7.147 (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: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -120.522448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.522448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.114941 (E_RNA)
where:
Base-Base interactions energy: -89.201
where: short stacking energy: -37.032
Base-Backbone interact. energy: 0.102
local terms energy: -41.016148
where:
bonds (distance) C4'-P energy: -8.315
bonds (distance) P-C4' energy: -16.302
flat angles C4'-P-C4' energy: -6.763
flat angles P-C4'-P energy: -4.159
tors. eta vs tors. theta energy: -5.477
Dist. restrs. and SS energy: 9.592 (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: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -231.491032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.491032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.188622 (E_RNA)
where:
Base-Base interactions energy: -152.134
where: short stacking energy: -70.741
Base-Backbone interact. energy: -0.162
local terms energy: -79.892561
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -16.872
flat angles P-C4'-P energy: -11.958
tors. eta vs tors. theta energy: -15.885
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -212.575710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.575710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.142839 (E_RNA)
where:
Base-Base interactions energy: -142.867
where: short stacking energy: -63.477
Base-Backbone interact. energy: -0.206
local terms energy: -74.897562
where:
bonds (distance) C4'-P energy: -14.777
bonds (distance) P-C4' energy: -16.613
flat angles C4'-P-C4' energy: -12.375
flat angles P-C4'-P energy: -11.041
tors. eta vs tors. theta energy: -20.091
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -190.821455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.953433 (E_RNA)
where:
Base-Base interactions energy: -123.808
where: short stacking energy: -37.254
Base-Backbone interact. energy: -0.210
local terms energy: -68.158462
where:
bonds (distance) C4'-P energy: -15.408
bonds (distance) P-C4' energy: -14.978
flat angles C4'-P-C4' energy: -18.298
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -6.633
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -174.244097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.244097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.245618 (E_RNA)
where:
Base-Base interactions energy: -114.494
where: short stacking energy: -47.271
Base-Backbone interact. energy: -0.228
local terms energy: -63.523845
where:
bonds (distance) C4'-P energy: -13.566
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -18.144
flat angles P-C4'-P energy: -9.893
tors. eta vs tors. theta energy: -5.853
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: 5, replica: 4
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -178.583922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.583922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.800999 (E_RNA)
where:
Base-Base interactions energy: -122.230
where: short stacking energy: -43.358
Base-Backbone interact. energy: -0.151
local terms energy: -63.903780
where:
bonds (distance) C4'-P energy: -10.017
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -13.777
flat angles P-C4'-P energy: -9.245
tors. eta vs tors. theta energy: -11.319
Dist. restrs. and SS energy: 6.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -165.087221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.087221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.942934 (E_RNA)
where:
Base-Base interactions energy: -110.458
where: short stacking energy: -45.724
Base-Backbone interact. energy: -0.055
local terms energy: -59.429457
where:
bonds (distance) C4'-P energy: -13.383
bonds (distance) P-C4' energy: -14.247
flat angles C4'-P-C4' energy: -12.688
flat angles P-C4'-P energy: -8.895
tors. eta vs tors. theta energy: -10.217
Dist. restrs. and SS energy: 4.856 (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: 5
=====================================
Write number: 20
Temperature: 1.285714
Total energy: -159.956422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.956422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.816783 (E_RNA)
where:
Base-Base interactions energy: -111.104
where: short stacking energy: -42.282
Base-Backbone interact. energy: -0.004
local terms energy: -55.884039
where:
bonds (distance) C4'-P energy: -13.872
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -12.918
flat angles P-C4'-P energy: -8.710
tors. eta vs tors. theta energy: -2.997
Dist. restrs. and SS energy: 6.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -130.418473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.418473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.189212 (E_RNA)
where:
Base-Base interactions energy: -85.751
where: short stacking energy: -35.846
Base-Backbone interact. energy: -0.324
local terms energy: -47.188593
where:
bonds (distance) C4'-P energy: -6.252
bonds (distance) P-C4' energy: -11.995
flat angles C4'-P-C4' energy: -10.690
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -9.112
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -237.113163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.113163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.175675 (E_RNA)
where:
Base-Base interactions energy: -153.772
where: short stacking energy: -66.373
Base-Backbone interact. energy: -0.178
local terms energy: -83.436179
where:
bonds (distance) C4'-P energy: -16.152
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -16.845
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -18.903
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -204.873837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.873837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.240034 (E_RNA)
where:
Base-Base interactions energy: -130.654
where: short stacking energy: -61.164
Base-Backbone interact. energy: 0.795
local terms energy: -80.722793
where:
bonds (distance) C4'-P energy: -19.153
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -14.510
flat angles P-C4'-P energy: -6.817
tors. eta vs tors. theta energy: -19.596
Dist. restrs. and SS energy: 5.366 (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: 6
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -190.581709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.581709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.817053 (E_RNA)
where:
Base-Base interactions energy: -121.940
where: short stacking energy: -47.575
Base-Backbone interact. energy: -0.180
local terms energy: -69.697104
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -17.340
flat angles C4'-P-C4' energy: -14.370
flat angles P-C4'-P energy: -11.328
tors. eta vs tors. theta energy: -11.132
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -180.755160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.755160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.024002 (E_RNA)
where:
Base-Base interactions energy: -114.805
where: short stacking energy: -40.821
Base-Backbone interact. energy: -0.115
local terms energy: -69.318242
where:
bonds (distance) C4'-P energy: -13.576
bonds (distance) P-C4' energy: -18.565
flat angles C4'-P-C4' energy: -15.742
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -10.849
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -171.545826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.545826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.220289 (E_RNA)
where:
Base-Base interactions energy: -119.168
where: short stacking energy: -45.589
Base-Backbone interact. energy: -0.477
local terms energy: -56.575733
where:
bonds (distance) C4'-P energy: -13.834
bonds (distance) P-C4' energy: -14.317
flat angles C4'-P-C4' energy: -14.465
flat angles P-C4'-P energy: -6.908
tors. eta vs tors. theta energy: -7.053
Dist. restrs. and SS energy: 4.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -158.221678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.221678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.573959 (E_RNA)
where:
Base-Base interactions energy: -105.243
where: short stacking energy: -32.061
Base-Backbone interact. energy: 0.479
local terms energy: -57.810056
where:
bonds (distance) C4'-P energy: -10.670
bonds (distance) P-C4' energy: -14.889
flat angles C4'-P-C4' energy: -16.782
flat angles P-C4'-P energy: -10.233
tors. eta vs tors. theta energy: -5.236
Dist. restrs. and SS energy: 4.352 (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: 3
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -134.838693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.838693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.461129 (E_RNA)
where:
Base-Base interactions energy: -92.748
where: short stacking energy: -29.916
Base-Backbone interact. energy: -0.265
local terms energy: -48.448226
where:
bonds (distance) C4'-P energy: -16.526
bonds (distance) P-C4' energy: -7.873
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -8.278
tors. eta vs tors. theta energy: -0.821
Dist. restrs. and SS energy: 6.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -132.856589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.061981 (E_RNA)
where:
Base-Base interactions energy: -82.794
where: short stacking energy: -27.339
Base-Backbone interact. energy: -1.080
local terms energy: -58.187252
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -13.125
flat angles C4'-P-C4' energy: -12.576
flat angles P-C4'-P energy: -9.003
tors. eta vs tors. theta energy: -6.329
Dist. restrs. and SS energy: 9.205 (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: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -221.201224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.201224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.384276 (E_RNA)
where:
Base-Base interactions energy: -138.752
where: short stacking energy: -54.319
Base-Backbone interact. energy: -0.160
local terms energy: -82.493883
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -17.004
flat angles P-C4'-P energy: -11.292
tors. eta vs tors. theta energy: -16.607
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -206.171312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.952657 (E_RNA)
where:
Base-Base interactions energy: -128.812
where: short stacking energy: -58.515
Base-Backbone interact. energy: -0.181
local terms energy: -82.959791
where:
bonds (distance) C4'-P energy: -13.723
bonds (distance) P-C4' energy: -16.885
flat angles C4'-P-C4' energy: -16.448
flat angles P-C4'-P energy: -15.590
tors. eta vs tors. theta energy: -20.314
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -192.003000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.003000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.172775 (E_RNA)
where:
Base-Base interactions energy: -125.661
where: short stacking energy: -39.207
Base-Backbone interact. energy: -0.738
local terms energy: -68.433276
where:
bonds (distance) C4'-P energy: -14.049
bonds (distance) P-C4' energy: -17.398
flat angles C4'-P-C4' energy: -14.938
flat angles P-C4'-P energy: -10.091
tors. eta vs tors. theta energy: -11.957
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -189.221178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.221178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.783439 (E_RNA)
where:
Base-Base interactions energy: -126.684
where: short stacking energy: -48.282
Base-Backbone interact. energy: -0.230
local terms energy: -65.869023
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -12.212
flat angles P-C4'-P energy: -11.190
tors. eta vs tors. theta energy: -10.105
Dist. restrs. and SS energy: 3.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 22
Temperature: 1.157143
Total energy: -159.544187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.544187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.458549 (E_RNA)
where:
Base-Base interactions energy: -116.486
where: short stacking energy: -30.811
Base-Backbone interact. energy: -0.390
local terms energy: -46.582656
where:
bonds (distance) C4'-P energy: -13.475
bonds (distance) P-C4' energy: -10.325
flat angles C4'-P-C4' energy: -9.816
flat angles P-C4'-P energy: -8.261
tors. eta vs tors. theta energy: -4.706
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -181.499681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.499681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.136298 (E_RNA)
where:
Base-Base interactions energy: -125.576
where: short stacking energy: -46.881
Base-Backbone interact. energy: 0.012
local terms energy: -56.572199
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -17.694
flat angles C4'-P-C4' energy: -8.723
flat angles P-C4'-P energy: -5.484
tors. eta vs tors. theta energy: -8.141
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: 7, replica: 2
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -131.595054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.595054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.794079 (E_RNA)
where:
Base-Base interactions energy: -83.069
where: short stacking energy: -38.390
Base-Backbone interact. energy: -0.497
local terms energy: -56.228302
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -15.131
flat angles P-C4'-P energy: -4.712
tors. eta vs tors. theta energy: -6.632
Dist. restrs. and SS energy: 8.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -171.867757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.867757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.698067 (E_RNA)
where:
Base-Base interactions energy: -106.485
where: short stacking energy: -42.582
Base-Backbone interact. energy: -0.477
local terms energy: -66.645714
where:
bonds (distance) C4'-P energy: -13.160
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -11.692
flat angles P-C4'-P energy: -8.424
tors. eta vs tors. theta energy: -13.222
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -226.654045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.654045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.705946 (E_RNA)
where:
Base-Base interactions energy: -149.489
where: short stacking energy: -65.600
Base-Backbone interact. energy: -0.211
local terms energy: -77.085905
where:
bonds (distance) C4'-P energy: -16.549
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -17.180
flat angles P-C4'-P energy: -9.819
tors. eta vs tors. theta energy: -17.172
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -190.035306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.035306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.358998 (E_RNA)
where:
Base-Base interactions energy: -119.519
where: short stacking energy: -49.519
Base-Backbone interact. energy: -0.632
local terms energy: -74.234833
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -17.822
flat angles C4'-P-C4' energy: -12.967
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -16.332
Dist. restrs. and SS energy: 3.324 (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: 1
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -192.686298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.686298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.033095 (E_RNA)
where:
Base-Base interactions energy: -118.248
where: short stacking energy: -60.152
Base-Backbone interact. energy: -0.149
local terms energy: -76.635994
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -15.929
flat angles C4'-P-C4' energy: -17.462
flat angles P-C4'-P energy: -12.330
tors. eta vs tors. theta energy: -17.314
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -170.596343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.596343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.872872 (E_RNA)
where:
Base-Base interactions energy: -113.380
where: short stacking energy: -30.233
Base-Backbone interact. energy: 0.465
local terms energy: -60.958401
where:
bonds (distance) C4'-P energy: -16.005
bonds (distance) P-C4' energy: -17.368
flat angles C4'-P-C4' energy: -15.454
flat angles P-C4'-P energy: -9.365
tors. eta vs tors. theta energy: -2.765
Dist. restrs. and SS energy: 3.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -188.157237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.157237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.142361 (E_RNA)
where:
Base-Base interactions energy: -123.976
where: short stacking energy: -53.454
Base-Backbone interact. energy: -0.039
local terms energy: -68.127242
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -15.503
flat angles C4'-P-C4' energy: -18.326
flat angles P-C4'-P energy: -8.234
tors. eta vs tors. theta energy: -13.540
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -131.044019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.044019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.235626 (E_RNA)
where:
Base-Base interactions energy: -81.027
where: short stacking energy: -36.438
Base-Backbone interact. energy: -0.059
local terms energy: -59.149392
where:
bonds (distance) C4'-P energy: -14.418
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -11.565
flat angles P-C4'-P energy: -8.418
tors. eta vs tors. theta energy: -5.176
Dist. restrs. and SS energy: 9.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -175.208476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.208476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.445105 (E_RNA)
where:
Base-Base interactions energy: -110.856
where: short stacking energy: -41.274
Base-Backbone interact. energy: -0.267
local terms energy: -67.830576
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -17.634
flat angles C4'-P-C4' energy: -14.073
flat angles P-C4'-P energy: -10.719
tors. eta vs tors. theta energy: -8.726
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -152.283333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.283333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.947222 (E_RNA)
where:
Base-Base interactions energy: -93.181
where: short stacking energy: -31.830
Base-Backbone interact. energy: -0.246
local terms energy: -64.519502
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -15.693
flat angles C4'-P-C4' energy: -16.378
flat angles P-C4'-P energy: -6.035
tors. eta vs tors. theta energy: -7.218
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -228.592761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.592761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.615082 (E_RNA)
where:
Base-Base interactions energy: -148.509
where: short stacking energy: -62.605
Base-Backbone interact. energy: -0.195
local terms energy: -80.393874
where:
bonds (distance) C4'-P energy: -16.456
bonds (distance) P-C4' energy: -18.777
flat angles C4'-P-C4' energy: -16.831
flat angles P-C4'-P energy: -10.862
tors. eta vs tors. theta energy: -17.468
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -199.840948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.840948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.416521 (E_RNA)
where:
Base-Base interactions energy: -133.449
where: short stacking energy: -52.760
Base-Backbone interact. energy: -0.255
local terms energy: -70.202620
where:
bonds (distance) C4'-P energy: -12.100
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -13.755
flat angles P-C4'-P energy: -10.027
tors. eta vs tors. theta energy: -16.759
Dist. restrs. and SS energy: 3.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -179.644299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.644299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.773989 (E_RNA)
where:
Base-Base interactions energy: -121.291
where: short stacking energy: -41.083
Base-Backbone interact. energy: 0.063
local terms energy: -63.546253
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -11.879
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -4.826
Dist. restrs. and SS energy: 5.130 (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: 1
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -181.655620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.655620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.238247 (E_RNA)
where:
Base-Base interactions energy: -113.702
where: short stacking energy: -48.780
Base-Backbone interact. energy: -0.279
local terms energy: -69.521803
where:
bonds (distance) C4'-P energy: -13.310
bonds (distance) P-C4' energy: -18.755
flat angles C4'-P-C4' energy: -11.003
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -13.710
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -150.710108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.710108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.368811 (E_RNA)
where:
Base-Base interactions energy: -97.759
where: short stacking energy: -42.775
Base-Backbone interact. energy: -0.940
local terms energy: -58.670551
where:
bonds (distance) C4'-P energy: -12.261
bonds (distance) P-C4' energy: -15.113
flat angles C4'-P-C4' energy: -11.835
flat angles P-C4'-P energy: -9.495
tors. eta vs tors. theta energy: -9.967
Dist. restrs. and SS energy: 6.659 (S_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: 24
Temperature: 1.221429
Total energy: -166.757025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.757025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.910539 (E_RNA)
where:
Base-Base interactions energy: -110.420
where: short stacking energy: -37.657
Base-Backbone interact. energy: -0.036
local terms energy: -59.454569
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -9.702
flat angles P-C4'-P energy: -9.253
tors. eta vs tors. theta energy: -6.749
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -150.457758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.457758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.040281 (E_RNA)
where:
Base-Base interactions energy: -95.333
where: short stacking energy: -30.435
Base-Backbone interact. energy: -0.390
local terms energy: -59.316902
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -17.399
flat angles C4'-P-C4' energy: -14.343
flat angles P-C4'-P energy: -10.902
tors. eta vs tors. theta energy: -4.375
Dist. restrs. and SS energy: 4.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -147.075510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.075510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.163003 (E_RNA)
where:
Base-Base interactions energy: -95.799
where: short stacking energy: -36.697
Base-Backbone interact. energy: -0.437
local terms energy: -54.989770
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -13.066
flat angles C4'-P-C4' energy: -16.347
flat angles P-C4'-P energy: -6.605
tors. eta vs tors. theta energy: -3.118
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -227.756599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.756599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.825364 (E_RNA)
where:
Base-Base interactions energy: -145.926
where: short stacking energy: -59.269
Base-Backbone interact. energy: -0.312
local terms energy: -81.881061
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -18.693
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -17.301
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -208.610038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.610038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.813907 (E_RNA)
where:
Base-Base interactions energy: -131.139
where: short stacking energy: -50.297
Base-Backbone interact. energy: -0.840
local terms energy: -79.943541
where:
bonds (distance) C4'-P energy: -16.425
bonds (distance) P-C4' energy: -15.188
flat angles C4'-P-C4' energy: -16.849
flat angles P-C4'-P energy: -13.158
tors. eta vs tors. theta energy: -18.323
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -188.698736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.698736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.886199 (E_RNA)
where:
Base-Base interactions energy: -137.914
where: short stacking energy: -47.409
Base-Backbone interact. energy: -0.551
local terms energy: -55.421014
where:
bonds (distance) C4'-P energy: -17.095
bonds (distance) P-C4' energy: -11.937
flat angles C4'-P-C4' energy: -15.114
flat angles P-C4'-P energy: -3.074
tors. eta vs tors. theta energy: -8.202
Dist. restrs. and SS energy: 5.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -180.973688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.973688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.991599 (E_RNA)
where:
Base-Base interactions energy: -120.317
where: short stacking energy: -52.377
Base-Backbone interact. energy: -0.294
local terms energy: -65.771272
where:
bonds (distance) C4'-P energy: -17.174
bonds (distance) P-C4' energy: -13.786
flat angles C4'-P-C4' energy: -15.046
flat angles P-C4'-P energy: -7.070
tors. eta vs tors. theta energy: -12.695
Dist. restrs. and SS energy: 5.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -159.881244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.881244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.906375 (E_RNA)
where:
Base-Base interactions energy: -106.291
where: short stacking energy: -35.222
Base-Backbone interact. energy: -0.520
local terms energy: -55.095521
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -12.794
flat angles C4'-P-C4' energy: -13.272
flat angles P-C4'-P energy: -4.846
tors. eta vs tors. theta energy: -6.578
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -175.980697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.980697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.765848 (E_RNA)
where:
Base-Base interactions energy: -122.643
where: short stacking energy: -53.974
Base-Backbone interact. energy: -0.236
local terms energy: -61.886822
where:
bonds (distance) C4'-P energy: -11.057
bonds (distance) P-C4' energy: -17.090
flat angles C4'-P-C4' energy: -9.207
flat angles P-C4'-P energy: -10.944
tors. eta vs tors. theta energy: -13.589
Dist. restrs. and SS energy: 8.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -143.310150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.310150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.606513 (E_RNA)
where:
Base-Base interactions energy: -95.774
where: short stacking energy: -34.176
Base-Backbone interact. energy: -0.235
local terms energy: -51.598067
where:
bonds (distance) C4'-P energy: -17.097
bonds (distance) P-C4' energy: -6.990
flat angles C4'-P-C4' energy: -14.138
flat angles P-C4'-P energy: -3.900
tors. eta vs tors. theta energy: -9.473
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -141.851130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.851130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.097010 (E_RNA)
where:
Base-Base interactions energy: -96.494
where: short stacking energy: -38.331
Base-Backbone interact. energy: -0.250
local terms energy: -48.716919
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -9.395
flat angles C4'-P-C4' energy: -11.490
flat angles P-C4'-P energy: -5.085
tors. eta vs tors. theta energy: -7.353
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -218.025583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.025583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.169805 (E_RNA)
where:
Base-Base interactions energy: -133.282
where: short stacking energy: -51.153
Base-Backbone interact. energy: -0.654
local terms energy: -87.422857
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -19.201
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -19.983
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -218.648778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.648778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.802042 (E_RNA)
where:
Base-Base interactions energy: -139.315
where: short stacking energy: -61.072
Base-Backbone interact. energy: -0.058
local terms energy: -79.700337
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -14.791
flat angles C4'-P-C4' energy: -19.063
flat angles P-C4'-P energy: -13.862
tors. eta vs tors. theta energy: -13.841
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -185.695248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.695248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.286781 (E_RNA)
where:
Base-Base interactions energy: -132.205
where: short stacking energy: -46.215
Base-Backbone interact. energy: -0.623
local terms energy: -57.459003
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -11.484
flat angles P-C4'-P energy: -7.901
tors. eta vs tors. theta energy: -6.823
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: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -182.820774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.820774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.532266 (E_RNA)
where:
Base-Base interactions energy: -117.758
where: short stacking energy: -49.175
Base-Backbone interact. energy: -0.158
local terms energy: -69.210064
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -17.612
flat angles C4'-P-C4' energy: -12.818
flat angles P-C4'-P energy: -9.357
tors. eta vs tors. theta energy: -12.940
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -168.376639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.376639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.106912 (E_RNA)
where:
Base-Base interactions energy: -111.625
where: short stacking energy: -57.537
Base-Backbone interact. energy: -0.165
local terms energy: -67.317060
where:
bonds (distance) C4'-P energy: -15.773
bonds (distance) P-C4' energy: -10.910
flat angles C4'-P-C4' energy: -14.752
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -13.908
Dist. restrs. and SS energy: 10.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -152.942961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.942961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.442929 (E_RNA)
where:
Base-Base interactions energy: -104.193
where: short stacking energy: -40.599
Base-Backbone interact. energy: -1.236
local terms energy: -53.014186
where:
bonds (distance) C4'-P energy: -11.142
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -7.867
flat angles P-C4'-P energy: -8.730
tors. eta vs tors. theta energy: -6.988
Dist. restrs. and SS energy: 5.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -129.955491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.955491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.208094 (E_RNA)
where:
Base-Base interactions energy: -92.864
where: short stacking energy: -46.659
Base-Backbone interact. energy: -0.359
local terms energy: -44.089672
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -4.618
flat angles C4'-P-C4' energy: -8.894
flat angles P-C4'-P energy: -4.694
tors. eta vs tors. theta energy: -8.535
Dist. restrs. and SS energy: 7.253 (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: 6
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -111.180511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.180511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.701479 (E_RNA)
where:
Base-Base interactions energy: -68.334
where: short stacking energy: -26.705
Base-Backbone interact. energy: -0.304
local terms energy: -54.063497
where:
bonds (distance) C4'-P energy: -13.403
bonds (distance) P-C4' energy: -15.035
flat angles C4'-P-C4' energy: -10.070
flat angles P-C4'-P energy: -10.863
tors. eta vs tors. theta energy: -4.693
Dist. restrs. and SS energy: 11.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -210.443351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.443351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.276780 (E_RNA)
where:
Base-Base interactions energy: -134.263
where: short stacking energy: -53.173
Base-Backbone interact. energy: -0.216
local terms energy: -80.797617
where:
bonds (distance) C4'-P energy: -17.511
bonds (distance) P-C4' energy: -18.067
flat angles C4'-P-C4' energy: -16.308
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: -16.232
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: 2, replica: 8
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -212.805960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.805960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.144001 (E_RNA)
where:
Base-Base interactions energy: -143.485
where: short stacking energy: -55.780
Base-Backbone interact. energy: -0.277
local terms energy: -72.792351
where:
bonds (distance) C4'-P energy: -14.820
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -8.927
tors. eta vs tors. theta energy: -12.974
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -175.945108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.945108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.130707 (E_RNA)
where:
Base-Base interactions energy: -122.450
where: short stacking energy: -42.307
Base-Backbone interact. energy: -0.754
local terms energy: -58.926271
where:
bonds (distance) C4'-P energy: -13.069
bonds (distance) P-C4' energy: -15.007
flat angles C4'-P-C4' energy: -10.705
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -7.814
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: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -185.797699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.797699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.956895 (E_RNA)
where:
Base-Base interactions energy: -125.860
where: short stacking energy: -51.171
Base-Backbone interact. energy: -0.901
local terms energy: -67.195913
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -11.127
Dist. restrs. and SS energy: 8.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -195.224212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.224212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.050576 (E_RNA)
where:
Base-Base interactions energy: -120.080
where: short stacking energy: -53.709
Base-Backbone interact. energy: -0.353
local terms energy: -76.817171
where:
bonds (distance) C4'-P energy: -14.837
bonds (distance) P-C4' energy: -15.872
flat angles C4'-P-C4' energy: -19.282
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -15.776
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -164.082472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.082472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.011326 (E_RNA)
where:
Base-Base interactions energy: -108.548
where: short stacking energy: -42.780
Base-Backbone interact. energy: -0.446
local terms energy: -57.017901
where:
bonds (distance) C4'-P energy: -12.071
bonds (distance) P-C4' energy: -15.717
flat angles C4'-P-C4' energy: -11.479
flat angles P-C4'-P energy: -10.239
tors. eta vs tors. theta energy: -7.512
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -129.462263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.462263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.590607 (E_RNA)
where:
Base-Base interactions energy: -83.623
where: short stacking energy: -46.296
Base-Backbone interact. energy: 1.478
local terms energy: -59.505534
where:
bonds (distance) C4'-P energy: -12.422
bonds (distance) P-C4' energy: -16.206
flat angles C4'-P-C4' energy: -11.016
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -8.833
Dist. restrs. and SS energy: 10.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -110.864962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.864962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.458649 (E_RNA)
where:
Base-Base interactions energy: -70.844
where: short stacking energy: -21.753
Base-Backbone interact. energy: -0.339
local terms energy: -47.275698
where:
bonds (distance) C4'-P energy: -14.195
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -1.364
flat angles P-C4'-P energy: -9.701
tors. eta vs tors. theta energy: -3.876
Dist. restrs. and SS energy: 7.594 (S_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: -224.694012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.694012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.115803 (E_RNA)
where:
Base-Base interactions energy: -145.587
where: short stacking energy: -65.678
Base-Backbone interact. energy: -0.200
local terms energy: -79.690678
where:
bonds (distance) C4'-P energy: -13.673
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -17.622
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -194.440492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.440492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.261531 (E_RNA)
where:
Base-Base interactions energy: -124.991
where: short stacking energy: -47.015
Base-Backbone interact. energy: -0.158
local terms energy: -71.315620
where:
bonds (distance) C4'-P energy: -19.488
bonds (distance) P-C4' energy: -16.574
flat angles C4'-P-C4' energy: -11.240
flat angles P-C4'-P energy: -9.217
tors. eta vs tors. theta energy: -14.797
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -177.116053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.116053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.235703 (E_RNA)
where:
Base-Base interactions energy: -121.443
where: short stacking energy: -44.705
Base-Backbone interact. energy: 1.073
local terms energy: -61.865741
where:
bonds (distance) C4'-P energy: -13.722
bonds (distance) P-C4' energy: -16.739
flat angles C4'-P-C4' energy: -13.453
flat angles P-C4'-P energy: -9.048
tors. eta vs tors. theta energy: -8.903
Dist. restrs. and SS energy: 5.120 (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: 28
Temperature: 1.092857
Total energy: -176.138064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.533609 (E_RNA)
where:
Base-Base interactions energy: -115.201
where: short stacking energy: -51.314
Base-Backbone interact. energy: 0.098
local terms energy: -68.429855
where:
bonds (distance) C4'-P energy: -14.968
bonds (distance) P-C4' energy: -15.855
flat angles C4'-P-C4' energy: -14.986
flat angles P-C4'-P energy: -10.797
tors. eta vs tors. theta energy: -11.824
Dist. restrs. and SS energy: 7.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -189.297585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.297585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.349860 (E_RNA)
where:
Base-Base interactions energy: -122.796
where: short stacking energy: -44.386
Base-Backbone interact. energy: -1.021
local terms energy: -66.532931
where:
bonds (distance) C4'-P energy: -13.547
bonds (distance) P-C4' energy: -15.919
flat angles C4'-P-C4' energy: -12.151
flat angles P-C4'-P energy: -10.514
tors. eta vs tors. theta energy: -14.401
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: 6, replica: 2
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -154.800925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.800925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.667926 (E_RNA)
where:
Base-Base interactions energy: -92.970
where: short stacking energy: -39.252
Base-Backbone interact. energy: -0.533
local terms energy: -63.165446
where:
bonds (distance) C4'-P energy: -12.103
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -16.045
flat angles P-C4'-P energy: -5.964
tors. eta vs tors. theta energy: -9.058
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -112.602740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.602740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.044048 (E_RNA)
where:
Base-Base interactions energy: -63.625
where: short stacking energy: -21.858
Base-Backbone interact. energy: -0.303
local terms energy: -55.821994
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -19.929
flat angles C4'-P-C4' energy: -10.056
flat angles P-C4'-P energy: -6.819
tors. eta vs tors. theta energy: -2.556
Dist. restrs. and SS energy: 5.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -127.535906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.535906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.026432 (E_RNA)
where:
Base-Base interactions energy: -87.070
where: short stacking energy: -38.645
Base-Backbone interact. energy: -0.554
local terms energy: -45.402052
where:
bonds (distance) C4'-P energy: -2.738
bonds (distance) P-C4' energy: -13.356
flat angles C4'-P-C4' energy: -14.421
flat angles P-C4'-P energy: -5.248
tors. eta vs tors. theta energy: -9.639
Dist. restrs. and SS energy: 5.491 (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: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -230.525605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.525605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.761189 (E_RNA)
where:
Base-Base interactions energy: -153.092
where: short stacking energy: -65.280
Base-Backbone interact. energy: -0.209
local terms energy: -78.225086
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -13.375
flat angles C4'-P-C4' energy: -20.880
flat angles P-C4'-P energy: -12.521
tors. eta vs tors. theta energy: -16.875
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -196.573055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.573055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.936063 (E_RNA)
where:
Base-Base interactions energy: -133.592
where: short stacking energy: -54.863
Base-Backbone interact. energy: -0.297
local terms energy: -66.046637
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -12.511
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -9.637
tors. eta vs tors. theta energy: -10.882
Dist. restrs. and SS energy: 3.363 (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: 3
=====================================
Write number: 29
Temperature: 1.028571
Total energy: -181.085226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.085226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.223243 (E_RNA)
where:
Base-Base interactions energy: -125.778
where: short stacking energy: -45.154
Base-Backbone interact. energy: -0.329
local terms energy: -61.116305
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -10.618
flat angles C4'-P-C4' energy: -11.480
flat angles P-C4'-P energy: -10.753
tors. eta vs tors. theta energy: -10.465
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -178.790533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.790533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.262416 (E_RNA)
where:
Base-Base interactions energy: -132.949
where: short stacking energy: -48.769
Base-Backbone interact. energy: -0.564
local terms energy: -51.749579
where:
bonds (distance) C4'-P energy: -11.897
bonds (distance) P-C4' energy: -4.774
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -8.517
tors. eta vs tors. theta energy: -7.879
Dist. restrs. and SS energy: 6.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -187.352341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.352341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.923626 (E_RNA)
where:
Base-Base interactions energy: -123.816
where: short stacking energy: -52.074
Base-Backbone interact. energy: -0.386
local terms energy: -65.202593
where:
bonds (distance) C4'-P energy: -16.582
bonds (distance) P-C4' energy: -12.592
flat angles C4'-P-C4' energy: -14.311
flat angles P-C4'-P energy: -10.166
tors. eta vs tors. theta energy: -11.552
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -157.216038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.216038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.924992 (E_RNA)
where:
Base-Base interactions energy: -107.623
where: short stacking energy: -35.261
Base-Backbone interact. energy: -0.543
local terms energy: -51.793863
where:
bonds (distance) C4'-P energy: -15.650
bonds (distance) P-C4' energy: -16.804
flat angles C4'-P-C4' energy: -6.830
flat angles P-C4'-P energy: -6.898
tors. eta vs tors. theta energy: -5.611
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -116.241484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.241484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.183380 (E_RNA)
where:
Base-Base interactions energy: -67.691
where: short stacking energy: -32.953
Base-Backbone interact. energy: -0.413
local terms energy: -59.174130
where:
bonds (distance) C4'-P energy: -12.696
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -12.954
flat angles P-C4'-P energy: -11.059
tors. eta vs tors. theta energy: -4.903
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.094 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -145.978561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.978561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.896041 (E_RNA)
where:
Base-Base interactions energy: -97.834
where: short stacking energy: -34.723
Base-Backbone interact. energy: -0.314
local terms energy: -54.748074
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -17.990
flat angles C4'-P-C4' energy: -10.641
flat angles P-C4'-P energy: -8.549
tors. eta vs tors. theta energy: -3.903
Dist. restrs. and SS energy: 6.917 (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: 8
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -234.175842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.175842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.214064 (E_RNA)
where:
Base-Base interactions energy: -154.511
where: short stacking energy: -72.059
Base-Backbone interact. energy: -0.453
local terms energy: -79.352855
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -11.906
tors. eta vs tors. theta energy: -16.515
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -205.206119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.206119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.925607 (E_RNA)
where:
Base-Base interactions energy: -129.804
where: short stacking energy: -52.767
Base-Backbone interact. energy: -0.082
local terms energy: -78.038776
where:
bonds (distance) C4'-P energy: -18.078
bonds (distance) P-C4' energy: -19.700
flat angles C4'-P-C4' energy: -16.588
flat angles P-C4'-P energy: -9.504
tors. eta vs tors. theta energy: -14.170
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -193.744734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.744734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.701144 (E_RNA)
where:
Base-Base interactions energy: -124.590
where: short stacking energy: -53.856
Base-Backbone interact. energy: -0.352
local terms energy: -73.760021
where:
bonds (distance) C4'-P energy: -16.348
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -14.853
flat angles P-C4'-P energy: -12.008
tors. eta vs tors. theta energy: -12.304
Dist. restrs. and SS energy: 4.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -178.239291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.239291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.831648 (E_RNA)
where:
Base-Base interactions energy: -121.003
where: short stacking energy: -44.104
Base-Backbone interact. energy: -0.047
local terms energy: -61.781593
where:
bonds (distance) C4'-P energy: -14.277
bonds (distance) P-C4' energy: -12.838
flat angles C4'-P-C4' energy: -16.314
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -7.415
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: 5, replica: 1
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -173.010160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.010160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.451465 (E_RNA)
where:
Base-Base interactions energy: -124.294
where: short stacking energy: -53.548
Base-Backbone interact. energy: -0.039
local terms energy: -56.118665
where:
bonds (distance) C4'-P energy: -4.863
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -16.716
flat angles P-C4'-P energy: -6.254
tors. eta vs tors. theta energy: -9.623
Dist. restrs. and SS energy: 7.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -143.091417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.091417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.617285 (E_RNA)
where:
Base-Base interactions energy: -101.078
where: short stacking energy: -39.189
Base-Backbone interact. energy: -0.777
local terms energy: -46.773239
where:
bonds (distance) C4'-P energy: -14.045
bonds (distance) P-C4' energy: -15.686
flat angles C4'-P-C4' energy: -7.175
flat angles P-C4'-P energy: -7.041
tors. eta vs tors. theta energy: -2.825
Dist. restrs. and SS energy: 4.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -162.170238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.170238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.630719 (E_RNA)
where:
Base-Base interactions energy: -105.354
where: short stacking energy: -41.034
Base-Backbone interact. energy: -0.022
local terms energy: -62.255213
where:
bonds (distance) C4'-P energy: -14.186
bonds (distance) P-C4' energy: -19.298
flat angles C4'-P-C4' energy: -11.108
flat angles P-C4'-P energy: -8.076
tors. eta vs tors. theta energy: -9.587
Dist. restrs. and SS energy: 5.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -117.917467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.917467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.724431 (E_RNA)
where:
Base-Base interactions energy: -70.867
where: short stacking energy: -32.540
Base-Backbone interact. energy: -0.147
local terms energy: -55.264754
where:
bonds (distance) C4'-P energy: -10.348
bonds (distance) P-C4' energy: -12.586
flat angles C4'-P-C4' energy: -14.285
flat angles P-C4'-P energy: -13.305
tors. eta vs tors. theta energy: -4.741
Dist. restrs. and SS energy: 7.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -237.984769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.984769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.027604 (E_RNA)
where:
Base-Base interactions energy: -154.713
where: short stacking energy: -68.036
Base-Backbone interact. energy: -0.565
local terms energy: -84.322877
where:
bonds (distance) C4'-P energy: -16.735
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -17.752
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -16.144
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -211.497136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.497136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.593979 (E_RNA)
where:
Base-Base interactions energy: -137.166
where: short stacking energy: -66.839
Base-Backbone interact. energy: -0.014
local terms energy: -77.413292
where:
bonds (distance) C4'-P energy: -13.445
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -17.939
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -13.457
Dist. restrs. and SS energy: 3.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -199.646593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.646593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.695254 (E_RNA)
where:
Base-Base interactions energy: -130.349
where: short stacking energy: -54.268
Base-Backbone interact. energy: -0.341
local terms energy: -75.005379
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -16.452
flat angles P-C4'-P energy: -8.927
tors. eta vs tors. theta energy: -9.507
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: 4, replica: 1
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -179.868851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.868851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.929901 (E_RNA)
where:
Base-Base interactions energy: -110.421
where: short stacking energy: -48.214
Base-Backbone interact. energy: -0.039
local terms energy: -75.470420
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -16.668
flat angles C4'-P-C4' energy: -14.992
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -17.399
Dist. restrs. and SS energy: 6.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -158.713684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.713684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.845927 (E_RNA)
where:
Base-Base interactions energy: -100.636
where: short stacking energy: -42.094
Base-Backbone interact. energy: -0.057
local terms energy: -64.152239
where:
bonds (distance) C4'-P energy: -18.387
bonds (distance) P-C4' energy: -18.425
flat angles C4'-P-C4' energy: -13.128
flat angles P-C4'-P energy: -6.700
tors. eta vs tors. theta energy: -7.512
Dist. restrs. and SS energy: 6.132 (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: 6
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -174.881644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.881644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.738816 (E_RNA)
where:
Base-Base interactions energy: -114.516
where: short stacking energy: -51.903
Base-Backbone interact. energy: -0.389
local terms energy: -64.834160
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -11.041
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -11.723
Dist. restrs. and SS energy: 4.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -120.474576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.474576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.582292 (E_RNA)
where:
Base-Base interactions energy: -69.350
where: short stacking energy: -35.954
Base-Backbone interact. energy: -0.736
local terms energy: -59.410907
where:
bonds (distance) C4'-P energy: -13.940
bonds (distance) P-C4' energy: -17.264
flat angles C4'-P-C4' energy: -15.696
flat angles P-C4'-P energy: -5.244
tors. eta vs tors. theta energy: -7.267
Dist. restrs. and SS energy: 7.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -142.319022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.319022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.277878 (E_RNA)
where:
Base-Base interactions energy: -90.822
where: short stacking energy: -34.691
Base-Backbone interact. energy: -0.181
local terms energy: -56.631947
where:
bonds (distance) C4'-P energy: -10.240
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -8.189
tors. eta vs tors. theta energy: -5.050
Dist. restrs. and SS energy: 4.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -231.164913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.164913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.866978 (E_RNA)
where:
Base-Base interactions energy: -152.568
where: short stacking energy: -65.424
Base-Backbone interact. energy: -0.591
local terms energy: -78.708129
where:
bonds (distance) C4'-P energy: -17.829
bonds (distance) P-C4' energy: -16.286
flat angles C4'-P-C4' energy: -15.975
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -16.746
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -179.673542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.673542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.685602 (E_RNA)
where:
Base-Base interactions energy: -118.864
where: short stacking energy: -43.218
Base-Backbone interact. energy: -0.268
local terms energy: -63.553277
where:
bonds (distance) C4'-P energy: -11.654
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -13.739
flat angles P-C4'-P energy: -5.825
tors. eta vs tors. theta energy: -15.494
Dist. restrs. and SS energy: 3.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -185.355306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.355306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.504147 (E_RNA)
where:
Base-Base interactions energy: -115.516
where: short stacking energy: -49.805
Base-Backbone interact. energy: -0.016
local terms energy: -73.972200
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -11.696
flat angles C4'-P-C4' energy: -16.110
flat angles P-C4'-P energy: -11.614
tors. eta vs tors. theta energy: -16.517
Dist. restrs. and SS energy: 4.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -174.948724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.948724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.683975 (E_RNA)
where:
Base-Base interactions energy: -117.376
where: short stacking energy: -47.819
Base-Backbone interact. energy: -0.278
local terms energy: -64.029963
where:
bonds (distance) C4'-P energy: -14.297
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -7.849
tors. eta vs tors. theta energy: -7.802
Dist. restrs. and SS energy: 6.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -168.968193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.968193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.027011 (E_RNA)
where:
Base-Base interactions energy: -115.353
where: short stacking energy: -43.806
Base-Backbone interact. energy: -1.363
local terms energy: -59.310556
where:
bonds (distance) C4'-P energy: -16.360
bonds (distance) P-C4' energy: -11.788
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -8.197
tors. eta vs tors. theta energy: -6.627
Dist. restrs. and SS energy: 7.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -153.338007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.338007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.350721 (E_RNA)
where:
Base-Base interactions energy: -100.606
where: short stacking energy: -32.570
Base-Backbone interact. energy: -0.170
local terms energy: -57.574752
where:
bonds (distance) C4'-P energy: -13.975
bonds (distance) P-C4' energy: -12.069
flat angles C4'-P-C4' energy: -13.777
flat angles P-C4'-P energy: -9.273
tors. eta vs tors. theta energy: -8.482
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: 7, replica: 2
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -154.974571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.974571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.842711 (E_RNA)
where:
Base-Base interactions energy: -111.199
where: short stacking energy: -27.531
Base-Backbone interact. energy: -0.384
local terms energy: -48.260277
where:
bonds (distance) C4'-P energy: -8.814
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -9.470
flat angles P-C4'-P energy: -11.207
tors. eta vs tors. theta energy: -2.367
Dist. restrs. and SS energy: 4.868 (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: 7
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -129.965252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.219148 (E_RNA)
where:
Base-Base interactions energy: -78.441
where: short stacking energy: -26.252
Base-Backbone interact. energy: -0.422
local terms energy: -56.717366
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -17.106
flat angles P-C4'-P energy: -3.863
tors. eta vs tors. theta energy: -2.759
Dist. restrs. and SS energy: 4.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -234.349019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.349019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.359952 (E_RNA)
where:
Base-Base interactions energy: -151.943
where: short stacking energy: -62.011
Base-Backbone interact. energy: 0.377
local terms energy: -82.794194
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -12.345
flat angles P-C4'-P energy: -11.386
tors. eta vs tors. theta energy: -18.457
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -201.952608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.952608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.137177 (E_RNA)
where:
Base-Base interactions energy: -131.238
where: short stacking energy: -51.658
Base-Backbone interact. energy: -0.202
local terms energy: -71.697146
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -20.250
flat angles C4'-P-C4' energy: -14.876
flat angles P-C4'-P energy: -6.748
tors. eta vs tors. theta energy: -12.230
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: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -191.088538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.088538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.329642 (E_RNA)
where:
Base-Base interactions energy: -126.702
where: short stacking energy: -55.513
Base-Backbone interact. energy: -0.305
local terms energy: -67.322082
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -12.989
flat angles C4'-P-C4' energy: -13.710
flat angles P-C4'-P energy: -7.471
tors. eta vs tors. theta energy: -17.297
Dist. restrs. and SS energy: 3.241 (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: 3
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -171.748866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.748866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.250176 (E_RNA)
where:
Base-Base interactions energy: -113.923
where: short stacking energy: -44.470
Base-Backbone interact. energy: 0.471
local terms energy: -66.798280
where:
bonds (distance) C4'-P energy: -14.096
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -12.731
flat angles P-C4'-P energy: -13.453
tors. eta vs tors. theta energy: -12.061
Dist. restrs. and SS energy: 8.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -174.132581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.132581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.625860 (E_RNA)
where:
Base-Base interactions energy: -119.328
where: short stacking energy: -42.054
Base-Backbone interact. energy: -0.235
local terms energy: -61.063311
where:
bonds (distance) C4'-P energy: -13.640
bonds (distance) P-C4' energy: -14.368
flat angles C4'-P-C4' energy: -14.136
flat angles P-C4'-P energy: -12.227
tors. eta vs tors. theta energy: -6.693
Dist. restrs. and SS energy: 6.493 (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: 6
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -157.452831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.480447 (E_RNA)
where:
Base-Base interactions energy: -113.309
where: short stacking energy: -43.520
Base-Backbone interact. energy: -0.134
local terms energy: -50.036960
where:
bonds (distance) C4'-P energy: -10.572
bonds (distance) P-C4' energy: -10.838
flat angles C4'-P-C4' energy: -13.075
flat angles P-C4'-P energy: -6.228
tors. eta vs tors. theta energy: -9.324
Dist. restrs. and SS energy: 6.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -161.552365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.552365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.346083 (E_RNA)
where:
Base-Base interactions energy: -107.120
where: short stacking energy: -43.195
Base-Backbone interact. energy: -0.105
local terms energy: -59.939742
where:
bonds (distance) C4'-P energy: -11.135
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -11.728
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -9.763
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -129.877722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.877722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.364317 (E_RNA)
where:
Base-Base interactions energy: -83.530
where: short stacking energy: -27.756
Base-Backbone interact. energy: -0.374
local terms energy: -53.294171
where:
bonds (distance) C4'-P energy: -13.441
bonds (distance) P-C4' energy: -17.326
flat angles C4'-P-C4' energy: -12.987
flat angles P-C4'-P energy: -3.947
tors. eta vs tors. theta energy: -5.593
Dist. restrs. and SS energy: 5.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -209.699897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.699897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.703689 (E_RNA)
where:
Base-Base interactions energy: -136.566
where: short stacking energy: -57.070
Base-Backbone interact. energy: -0.130
local terms energy: -76.007778
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -17.648
flat angles C4'-P-C4' energy: -16.913
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -10.819
Dist. restrs. and SS energy: 3.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -226.874727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.874727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.208321 (E_RNA)
where:
Base-Base interactions energy: -154.237
where: short stacking energy: -69.650
Base-Backbone interact. energy: 1.507
local terms energy: -74.856465
where:
bonds (distance) C4'-P energy: -10.651
bonds (distance) P-C4' energy: -16.970
flat angles C4'-P-C4' energy: -17.985
flat angles P-C4'-P energy: -9.241
tors. eta vs tors. theta energy: -20.009
Dist. restrs. and SS energy: 0.334 (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: 4
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -202.502519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.502519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.869172 (E_RNA)
where:
Base-Base interactions energy: -130.324
where: short stacking energy: -47.783
Base-Backbone interact. energy: -0.208
local terms energy: -73.337333
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -14.711
flat angles P-C4'-P energy: -10.451
tors. eta vs tors. theta energy: -13.622
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -183.541593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.541593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.491453 (E_RNA)
where:
Base-Base interactions energy: -121.598
where: short stacking energy: -39.119
Base-Backbone interact. energy: -0.207
local terms energy: -66.687105
where:
bonds (distance) C4'-P energy: -14.007
bonds (distance) P-C4' energy: -14.666
flat angles C4'-P-C4' energy: -15.569
flat angles P-C4'-P energy: -13.371
tors. eta vs tors. theta energy: -9.074
Dist. restrs. and SS energy: 4.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -176.778994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.778994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.701310 (E_RNA)
where:
Base-Base interactions energy: -124.390
where: short stacking energy: -42.237
Base-Backbone interact. energy: -0.194
local terms energy: -58.117213
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -15.905
flat angles C4'-P-C4' energy: -15.427
flat angles P-C4'-P energy: -9.294
tors. eta vs tors. theta energy: -5.422
Dist. restrs. and SS energy: 5.922 (S_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: -169.953144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.953144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.668042 (E_RNA)
where:
Base-Base interactions energy: -108.809
where: short stacking energy: -41.916
Base-Backbone interact. energy: -0.575
local terms energy: -64.283985
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -12.797
flat angles C4'-P-C4' energy: -13.980
flat angles P-C4'-P energy: -11.131
tors. eta vs tors. theta energy: -9.566
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -169.398884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.398884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.616340 (E_RNA)
where:
Base-Base interactions energy: -114.413
where: short stacking energy: -49.807
Base-Backbone interact. energy: -0.016
local terms energy: -59.448744
where:
bonds (distance) C4'-P energy: -13.083
bonds (distance) P-C4' energy: -9.728
flat angles C4'-P-C4' energy: -15.745
flat angles P-C4'-P energy: -9.784
tors. eta vs tors. theta energy: -11.109
Dist. restrs. and SS energy: 4.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -135.754607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.754607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.664234 (E_RNA)
where:
Base-Base interactions energy: -95.532
where: short stacking energy: -34.074
Base-Backbone interact. energy: 0.024
local terms energy: -46.416460
where:
bonds (distance) C4'-P energy: -5.499
bonds (distance) P-C4' energy: -18.369
flat angles C4'-P-C4' energy: -7.053
flat angles P-C4'-P energy: -6.426
tors. eta vs tors. theta energy: -9.068
Dist. restrs. and SS energy: 4.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -210.750390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.750390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.773360 (E_RNA)
where:
Base-Base interactions energy: -140.171
where: short stacking energy: -52.421
Base-Backbone interact. energy: 0.386
local terms energy: -72.987889
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -13.796
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: -12.727
tors. eta vs tors. theta energy: -15.137
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -204.656035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.656035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.807707 (E_RNA)
where:
Base-Base interactions energy: -137.821
where: short stacking energy: -49.094
Base-Backbone interact. energy: -0.311
local terms energy: -68.675229
where:
bonds (distance) C4'-P energy: -14.786
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -12.235
flat angles P-C4'-P energy: -6.896
tors. eta vs tors. theta energy: -15.696
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -217.207507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.207507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.519473 (E_RNA)
where:
Base-Base interactions energy: -149.982
where: short stacking energy: -67.765
Base-Backbone interact. energy: -0.703
local terms energy: -67.834415
where:
bonds (distance) C4'-P energy: -11.827
bonds (distance) P-C4' energy: -12.494
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -11.330
tors. eta vs tors. theta energy: -17.885
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -180.911050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.911050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.315339 (E_RNA)
where:
Base-Base interactions energy: -120.442
where: short stacking energy: -44.804
Base-Backbone interact. energy: -0.117
local terms energy: -65.755630
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -14.538
flat angles C4'-P-C4' energy: -12.451
flat angles P-C4'-P energy: -11.523
tors. eta vs tors. theta energy: -11.820
Dist. restrs. and SS energy: 5.404 (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: 3
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -184.852252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.852252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.897675 (E_RNA)
where:
Base-Base interactions energy: -121.287
where: short stacking energy: -45.572
Base-Backbone interact. energy: -0.126
local terms energy: -68.484004
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -16.467
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -9.938
tors. eta vs tors. theta energy: -5.259
Dist. restrs. and SS energy: 5.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -172.646919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.646919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.014172 (E_RNA)
where:
Base-Base interactions energy: -116.074
where: short stacking energy: -52.386
Base-Backbone interact. energy: -0.093
local terms energy: -58.847118
where:
bonds (distance) C4'-P energy: -8.208
bonds (distance) P-C4' energy: -14.258
flat angles C4'-P-C4' energy: -11.169
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -14.113
Dist. restrs. and SS energy: 2.367 (S_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: -150.495477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.495477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.435965 (E_RNA)
where:
Base-Base interactions energy: -85.073
where: short stacking energy: -35.756
Base-Backbone interact. energy: -0.159
local terms energy: -71.401115
where:
bonds (distance) C4'-P energy: -17.394
bonds (distance) P-C4' energy: -18.682
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -11.275
tors. eta vs tors. theta energy: -6.359
Dist. restrs. and SS energy: 4.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -132.837677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.837677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.191414 (E_RNA)
where:
Base-Base interactions energy: -82.719
where: short stacking energy: -26.577
Base-Backbone interact. energy: -1.032
local terms energy: -53.837381
where:
bonds (distance) C4'-P energy: -10.832
bonds (distance) P-C4' energy: -11.987
flat angles C4'-P-C4' energy: -11.528
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -6.563
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -207.360545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.132307 (E_RNA)
where:
Base-Base interactions energy: -136.823
where: short stacking energy: -56.339
Base-Backbone interact. energy: -0.101
local terms energy: -71.208671
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -14.445
flat angles C4'-P-C4' energy: -17.741
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -12.608
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: 4
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -199.111335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.111335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.649284 (E_RNA)
where:
Base-Base interactions energy: -133.619
where: short stacking energy: -57.007
Base-Backbone interact. energy: -0.379
local terms energy: -68.651830
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -20.269
flat angles C4'-P-C4' energy: -9.742
flat angles P-C4'-P energy: -8.662
tors. eta vs tors. theta energy: -13.095
Dist. restrs. and SS energy: 3.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -215.827387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.827387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.646174 (E_RNA)
where:
Base-Base interactions energy: -134.398
where: short stacking energy: -56.377
Base-Backbone interact. energy: -0.180
local terms energy: -83.068437
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -18.038
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -18.650
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -188.743112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.743112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.241185 (E_RNA)
where:
Base-Base interactions energy: -139.202
where: short stacking energy: -53.168
Base-Backbone interact. energy: -0.269
local terms energy: -54.770298
where:
bonds (distance) C4'-P energy: -13.948
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -5.947
flat angles P-C4'-P energy: -4.213
tors. eta vs tors. theta energy: -11.457
Dist. restrs. and SS energy: 5.498 (S_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: 36
Temperature: 1.157143
Total energy: -162.971975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.971975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.516771 (E_RNA)
where:
Base-Base interactions energy: -110.927
where: short stacking energy: -35.476
Base-Backbone interact. energy: 0.528
local terms energy: -55.117969
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -16.007
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -8.339
tors. eta vs tors. theta energy: -2.622
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -172.721806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.721806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.616345 (E_RNA)
where:
Base-Base interactions energy: -122.131
where: short stacking energy: -43.529
Base-Backbone interact. energy: -0.243
local terms energy: -56.242318
where:
bonds (distance) C4'-P energy: -4.916
bonds (distance) P-C4' energy: -15.910
flat angles C4'-P-C4' energy: -13.566
flat angles P-C4'-P energy: -9.355
tors. eta vs tors. theta energy: -12.496
Dist. restrs. and SS energy: 5.895 (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: 6
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -146.465759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.465759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.154577 (E_RNA)
where:
Base-Base interactions energy: -104.136
where: short stacking energy: -45.264
Base-Backbone interact. energy: 0.082
local terms energy: -46.100394
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -6.515
flat angles C4'-P-C4' energy: -12.861
flat angles P-C4'-P energy: -4.396
tors. eta vs tors. theta energy: -6.360
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -163.726304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.726304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.290105 (E_RNA)
where:
Base-Base interactions energy: -98.431
where: short stacking energy: -39.852
Base-Backbone interact. energy: -0.091
local terms energy: -67.839057
where:
bonds (distance) C4'-P energy: -13.270
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -14.119
flat angles P-C4'-P energy: -10.488
tors. eta vs tors. theta energy: -11.136
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -215.916936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.721835 (E_RNA)
where:
Base-Base interactions energy: -139.627
where: short stacking energy: -56.874
Base-Backbone interact. energy: -0.062
local terms energy: -78.033438
where:
bonds (distance) C4'-P energy: -13.950
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -17.204
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: 2, replica: 8
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -216.226253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.226253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.630994 (E_RNA)
where:
Base-Base interactions energy: -133.580
where: short stacking energy: -62.535
Base-Backbone interact. energy: -0.247
local terms energy: -82.804343
where:
bonds (distance) C4'-P energy: -16.687
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -12.165
tors. eta vs tors. theta energy: -17.722
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -195.383541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.383541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.894864 (E_RNA)
where:
Base-Base interactions energy: -126.969
where: short stacking energy: -56.921
Base-Backbone interact. energy: -0.279
local terms energy: -70.646639
where:
bonds (distance) C4'-P energy: -10.617
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -13.710
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -185.114799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.114799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.664739 (E_RNA)
where:
Base-Base interactions energy: -123.660
where: short stacking energy: -45.721
Base-Backbone interact. energy: -0.311
local terms energy: -66.860009
where:
bonds (distance) C4'-P energy: -15.971
bonds (distance) P-C4' energy: -12.323
flat angles C4'-P-C4' energy: -16.433
flat angles P-C4'-P energy: -11.821
tors. eta vs tors. theta energy: -10.312
Dist. restrs. and SS energy: 5.550 (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: 2
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -181.414821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.414821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.093891 (E_RNA)
where:
Base-Base interactions energy: -122.007
where: short stacking energy: -51.973
Base-Backbone interact. energy: -0.018
local terms energy: -63.069256
where:
bonds (distance) C4'-P energy: -18.178
bonds (distance) P-C4' energy: -11.590
flat angles C4'-P-C4' energy: -17.152
flat angles P-C4'-P energy: -4.339
tors. eta vs tors. theta energy: -11.811
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -168.687144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.687144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.366555 (E_RNA)
where:
Base-Base interactions energy: -113.943
where: short stacking energy: -47.513
Base-Backbone interact. energy: -0.164
local terms energy: -61.259860
where:
bonds (distance) C4'-P energy: -9.610
bonds (distance) P-C4' energy: -18.625
flat angles C4'-P-C4' energy: -11.449
flat angles P-C4'-P energy: -10.896
tors. eta vs tors. theta energy: -10.680
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -151.380619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.380619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.202727 (E_RNA)
where:
Base-Base interactions energy: -95.061
where: short stacking energy: -44.933
Base-Backbone interact. energy: -0.755
local terms energy: -63.229498
where:
bonds (distance) C4'-P energy: -11.947
bonds (distance) P-C4' energy: -19.696
flat angles C4'-P-C4' energy: -11.438
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -12.715
Dist. restrs. and SS energy: 6.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -168.078265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.078265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.683573 (E_RNA)
where:
Base-Base interactions energy: -125.361
where: short stacking energy: -42.712
Base-Backbone interact. energy: -0.123
local terms energy: -43.379437
where:
bonds (distance) C4'-P energy: -4.635
bonds (distance) P-C4' energy: -14.999
flat angles C4'-P-C4' energy: -6.483
flat angles P-C4'-P energy: -3.934
tors. eta vs tors. theta energy: -13.329
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -223.176284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.176284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.742543 (E_RNA)
where:
Base-Base interactions energy: -141.894
where: short stacking energy: -60.569
Base-Backbone interact. energy: -0.240
local terms energy: -81.609074
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -18.429
flat angles P-C4'-P energy: -11.299
tors. eta vs tors. theta energy: -17.970
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -208.070000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.070000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.951445 (E_RNA)
where:
Base-Base interactions energy: -141.056
where: short stacking energy: -56.180
Base-Backbone interact. energy: -0.123
local terms energy: -68.772143
where:
bonds (distance) C4'-P energy: -15.499
bonds (distance) P-C4' energy: -10.681
flat angles C4'-P-C4' energy: -16.586
flat angles P-C4'-P energy: -11.711
tors. eta vs tors. theta energy: -14.295
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -198.700868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.700868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.598117 (E_RNA)
where:
Base-Base interactions energy: -137.114
where: short stacking energy: -56.019
Base-Backbone interact. energy: -0.273
local terms energy: -67.210987
where:
bonds (distance) C4'-P energy: -12.949
bonds (distance) P-C4' energy: -14.840
flat angles C4'-P-C4' energy: -13.323
flat angles P-C4'-P energy: -13.234
tors. eta vs tors. theta energy: -12.865
Dist. restrs. and SS energy: 5.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -174.450429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.621320 (E_RNA)
where:
Base-Base interactions energy: -108.639
where: short stacking energy: -50.819
Base-Backbone interact. energy: -0.251
local terms energy: -69.732154
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -17.598
flat angles P-C4'-P energy: -9.934
tors. eta vs tors. theta energy: -10.500
Dist. restrs. and SS energy: 4.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -178.450256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.450256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.865144 (E_RNA)
where:
Base-Base interactions energy: -126.258
where: short stacking energy: -49.662
Base-Backbone interact. energy: -0.306
local terms energy: -55.302094
where:
bonds (distance) C4'-P energy: -12.425
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -12.805
flat angles P-C4'-P energy: -4.700
tors. eta vs tors. theta energy: -11.991
Dist. restrs. and SS energy: 3.415 (S_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: 38
Temperature: 1.221429
Total energy: -166.052410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.052410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.930654 (E_RNA)
where:
Base-Base interactions energy: -101.057
where: short stacking energy: -44.978
Base-Backbone interact. energy: -0.283
local terms energy: -70.591254
where:
bonds (distance) C4'-P energy: -18.930
bonds (distance) P-C4' energy: -16.092
flat angles C4'-P-C4' energy: -15.120
flat angles P-C4'-P energy: -6.127
tors. eta vs tors. theta energy: -14.323
Dist. restrs. and SS energy: 5.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -191.703444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.703444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.094339 (E_RNA)
where:
Base-Base interactions energy: -131.347
where: short stacking energy: -51.850
Base-Backbone interact. energy: 0.861
local terms energy: -61.613452
where:
bonds (distance) C4'-P energy: -6.516
bonds (distance) P-C4' energy: -14.203
flat angles C4'-P-C4' energy: -16.691
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -12.821
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -132.803780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.803780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.617087 (E_RNA)
where:
Base-Base interactions energy: -102.037
where: short stacking energy: -34.231
Base-Backbone interact. energy: -0.280
local terms energy: -35.941578
where:
bonds (distance) C4'-P energy: -12.782
bonds (distance) P-C4' energy: -8.250
flat angles C4'-P-C4' energy: -5.612
flat angles P-C4'-P energy: -5.952
tors. eta vs tors. theta energy: -3.346
Dist. restrs. and SS energy: 4.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -233.762634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.762634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.158580 (E_RNA)
where:
Base-Base interactions energy: -149.361
where: short stacking energy: -63.772
Base-Backbone interact. energy: 0.158
local terms energy: -85.577560
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -18.237
flat angles C4'-P-C4' energy: -17.564
flat angles P-C4'-P energy: -12.504
tors. eta vs tors. theta energy: -17.568
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -210.575012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.575012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.062773 (E_RNA)
where:
Base-Base interactions energy: -141.072
where: short stacking energy: -64.599
Base-Backbone interact. energy: 0.411
local terms energy: -75.402158
where:
bonds (distance) C4'-P energy: -12.310
bonds (distance) P-C4' energy: -18.079
flat angles C4'-P-C4' energy: -16.472
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: -15.637
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: 3, replica: 1
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -184.198586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.198586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.560435 (E_RNA)
where:
Base-Base interactions energy: -120.460
where: short stacking energy: -39.434
Base-Backbone interact. energy: -0.221
local terms energy: -64.879608
where:
bonds (distance) C4'-P energy: -15.884
bonds (distance) P-C4' energy: -19.420
flat angles C4'-P-C4' energy: -8.583
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -6.755
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -203.556607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.556607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.441216 (E_RNA)
where:
Base-Base interactions energy: -131.439
where: short stacking energy: -49.800
Base-Backbone interact. energy: 2.112
local terms energy: -77.114536
where:
bonds (distance) C4'-P energy: -15.130
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -16.738
flat angles P-C4'-P energy: -12.883
tors. eta vs tors. theta energy: -16.678
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: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -166.671004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.671004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.588522 (E_RNA)
where:
Base-Base interactions energy: -108.863
where: short stacking energy: -45.617
Base-Backbone interact. energy: -0.599
local terms energy: -62.125930
where:
bonds (distance) C4'-P energy: -12.555
bonds (distance) P-C4' energy: -13.044
flat angles C4'-P-C4' energy: -15.383
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -10.596
Dist. restrs. and SS energy: 4.918 (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: 7
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -197.451328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.451328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.526722 (E_RNA)
where:
Base-Base interactions energy: -137.101
where: short stacking energy: -56.602
Base-Backbone interact. energy: -0.514
local terms energy: -60.604421
where:
bonds (distance) C4'-P energy: -12.899
bonds (distance) P-C4' energy: -8.676
flat angles C4'-P-C4' energy: -13.761
flat angles P-C4'-P energy: -7.828
tors. eta vs tors. theta energy: -17.441
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -141.907421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.907421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.523892 (E_RNA)
where:
Base-Base interactions energy: -83.865
where: short stacking energy: -24.508
Base-Backbone interact. energy: -0.256
local terms energy: -65.402782
where:
bonds (distance) C4'-P energy: -15.307
bonds (distance) P-C4' energy: -16.501
flat angles C4'-P-C4' energy: -15.135
flat angles P-C4'-P energy: -4.712
tors. eta vs tors. theta energy: -13.747
Dist. restrs. and SS energy: 7.616 (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: 6
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -94.768366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.768366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.369909 (E_RNA)
where:
Base-Base interactions energy: -66.759
where: short stacking energy: -16.785
Base-Backbone interact. energy: -0.192
local terms energy: -30.418771
where:
bonds (distance) C4'-P energy: -6.090
bonds (distance) P-C4' energy: -13.852
flat angles C4'-P-C4' energy: -1.433
flat angles P-C4'-P energy: -10.848
tors. eta vs tors. theta energy: 1.804
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -232.190281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.190281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.292743 (E_RNA)
where:
Base-Base interactions energy: -149.713
where: short stacking energy: -61.322
Base-Backbone interact. energy: -0.344
local terms energy: -82.235814
where:
bonds (distance) C4'-P energy: -12.915
bonds (distance) P-C4' energy: -19.488
flat angles C4'-P-C4' energy: -20.260
flat angles P-C4'-P energy: -15.138
tors. eta vs tors. theta energy: -14.434
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -217.010869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.010869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.349544 (E_RNA)
where:
Base-Base interactions energy: -147.790
where: short stacking energy: -62.412
Base-Backbone interact. energy: -0.357
local terms energy: -75.202180
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -13.273
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -9.901
tors. eta vs tors. theta energy: -15.296
Dist. restrs. and SS energy: 6.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -210.010046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.010046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.022601 (E_RNA)
where:
Base-Base interactions energy: -138.834
where: short stacking energy: -56.633
Base-Backbone interact. energy: -0.088
local terms energy: -72.100893
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -17.771
flat angles C4'-P-C4' energy: -13.631
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -16.850
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -189.680278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.680278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.271595 (E_RNA)
where:
Base-Base interactions energy: -128.147
where: short stacking energy: -55.853
Base-Backbone interact. energy: -0.428
local terms energy: -62.696324
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -12.175
flat angles P-C4'-P energy: -5.399
tors. eta vs tors. theta energy: -11.592
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -209.181431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.181431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.463355 (E_RNA)
where:
Base-Base interactions energy: -141.451
where: short stacking energy: -58.909
Base-Backbone interact. energy: -0.280
local terms energy: -68.207954
where:
bonds (distance) C4'-P energy: -13.205
bonds (distance) P-C4' energy: -18.312
flat angles C4'-P-C4' energy: -12.893
flat angles P-C4'-P energy: -6.520
tors. eta vs tors. theta energy: -17.278
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -171.989943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.950934 (E_RNA)
where:
Base-Base interactions energy: -113.600
where: short stacking energy: -41.890
Base-Backbone interact. energy: -0.286
local terms energy: -63.065043
where:
bonds (distance) C4'-P energy: -14.053
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -9.114
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -12.267
Dist. restrs. and SS energy: 4.961 (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: 6
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -119.498392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.498392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.863641 (E_RNA)
where:
Base-Base interactions energy: -81.826
where: short stacking energy: -21.963
Base-Backbone interact. energy: 0.692
local terms energy: -44.729397
where:
bonds (distance) C4'-P energy: -9.325
bonds (distance) P-C4' energy: -14.715
flat angles C4'-P-C4' energy: -11.265
flat angles P-C4'-P energy: -7.302
tors. eta vs tors. theta energy: -2.122
Dist. restrs. and SS energy: 6.365 (S_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: 40
Temperature: 1.350000
Total energy: -142.483586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.483586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.525492 (E_RNA)
where:
Base-Base interactions energy: -95.603
where: short stacking energy: -34.401
Base-Backbone interact. energy: -0.190
local terms energy: -51.732369
where:
bonds (distance) C4'-P energy: -10.083
bonds (distance) P-C4' energy: -11.369
flat angles C4'-P-C4' energy: -10.926
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -8.262
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -237.559183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.559183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.800062 (E_RNA)
where:
Base-Base interactions energy: -155.012
where: short stacking energy: -70.617
Base-Backbone interact. energy: -0.528
local terms energy: -82.267283
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -16.780
flat angles C4'-P-C4' energy: -17.306
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -19.602
Dist. restrs. and SS energy: 0.241 (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: 2
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -211.605608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.436083 (E_RNA)
where:
Base-Base interactions energy: -134.408
where: short stacking energy: -56.560
Base-Backbone interact. energy: -0.113
local terms energy: -78.915510
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -17.442
flat angles P-C4'-P energy: -9.383
tors. eta vs tors. theta energy: -18.749
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -190.634924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.634924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.946900 (E_RNA)
where:
Base-Base interactions energy: -129.393
where: short stacking energy: -47.825
Base-Backbone interact. energy: -0.164
local terms energy: -65.389724
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -9.074
flat angles P-C4'-P energy: -12.842
tors. eta vs tors. theta energy: -10.793
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -206.691630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.691630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.039534 (E_RNA)
where:
Base-Base interactions energy: -127.422
where: short stacking energy: -50.071
Base-Backbone interact. energy: -0.253
local terms energy: -79.739408
where:
bonds (distance) C4'-P energy: -15.794
bonds (distance) P-C4' energy: -19.864
flat angles C4'-P-C4' energy: -14.786
flat angles P-C4'-P energy: -11.090
tors. eta vs tors. theta energy: -18.205
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 41
Temperature: 1.157143
Total energy: -187.362098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.362098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.910963 (E_RNA)
where:
Base-Base interactions energy: -117.324
where: short stacking energy: -46.170
Base-Backbone interact. energy: -0.425
local terms energy: -72.161988
where:
bonds (distance) C4'-P energy: -17.324
bonds (distance) P-C4' energy: -17.539
flat angles C4'-P-C4' energy: -15.546
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: -10.749
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -160.703949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.703949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.097946 (E_RNA)
where:
Base-Base interactions energy: -90.766
where: short stacking energy: -42.273
Base-Backbone interact. energy: -0.042
local terms energy: -72.289889
where:
bonds (distance) C4'-P energy: -16.360
bonds (distance) P-C4' energy: -19.257
flat angles C4'-P-C4' energy: -16.454
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -10.968
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -118.828088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.828088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.794653 (E_RNA)
where:
Base-Base interactions energy: -80.601
where: short stacking energy: -25.399
Base-Backbone interact. energy: -0.195
local terms energy: -49.681703
where:
bonds (distance) C4'-P energy: -7.713
bonds (distance) P-C4' energy: -16.285
flat angles C4'-P-C4' energy: -13.360
flat angles P-C4'-P energy: -9.053
tors. eta vs tors. theta energy: -3.271
Dist. restrs. and SS energy: 10.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -136.904422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.904422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.736994 (E_RNA)
where:
Base-Base interactions energy: -82.286
where: short stacking energy: -18.570
Base-Backbone interact. energy: -0.707
local terms energy: -60.942611
where:
bonds (distance) C4'-P energy: -16.621
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -15.021
flat angles P-C4'-P energy: -8.735
tors. eta vs tors. theta energy: -0.876
Dist. restrs. and SS energy: 6.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -233.300570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.300570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.460428 (E_RNA)
where:
Base-Base interactions energy: -154.938
where: short stacking energy: -62.761
Base-Backbone interact. energy: -0.454
local terms energy: -78.979227
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -17.026
flat angles C4'-P-C4' energy: -12.381
flat angles P-C4'-P energy: -12.986
tors. eta vs tors. theta energy: -17.909
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 42
Temperature: 0.964286
Total energy: -225.011149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.011149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.465528 (E_RNA)
where:
Base-Base interactions energy: -148.338
where: short stacking energy: -60.633
Base-Backbone interact. energy: -0.027
local terms energy: -78.100680
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -16.569
flat angles P-C4'-P energy: -8.866
tors. eta vs tors. theta energy: -20.150
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -198.302972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.302972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.130149 (E_RNA)
where:
Base-Base interactions energy: -128.863
where: short stacking energy: -54.804
Base-Backbone interact. energy: -0.255
local terms energy: -74.012232
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -19.303
flat angles C4'-P-C4' energy: -13.944
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -15.351
Dist. restrs. and SS energy: 4.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -206.205192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.205192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.431791 (E_RNA)
where:
Base-Base interactions energy: -136.805
where: short stacking energy: -64.760
Base-Backbone interact. energy: -0.258
local terms energy: -69.368692
where:
bonds (distance) C4'-P energy: -13.221
bonds (distance) P-C4' energy: -16.199
flat angles C4'-P-C4' energy: -13.506
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -15.128
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -176.305688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.305688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.037306 (E_RNA)
where:
Base-Base interactions energy: -119.191
where: short stacking energy: -47.864
Base-Backbone interact. energy: -0.045
local terms energy: -58.802034
where:
bonds (distance) C4'-P energy: -10.211
bonds (distance) P-C4' energy: -13.620
flat angles C4'-P-C4' energy: -18.049
flat angles P-C4'-P energy: -4.055
tors. eta vs tors. theta energy: -12.867
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: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -168.098305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.098305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.867241 (E_RNA)
where:
Base-Base interactions energy: -106.188
where: short stacking energy: -45.305
Base-Backbone interact. energy: -0.202
local terms energy: -64.477260
where:
bonds (distance) C4'-P energy: -12.090
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -13.009
flat angles P-C4'-P energy: -9.963
tors. eta vs tors. theta energy: -10.642
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -126.911830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.911830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.213432 (E_RNA)
where:
Base-Base interactions energy: -90.986
where: short stacking energy: -38.702
Base-Backbone interact. energy: 2.582
local terms energy: -41.809476
where:
bonds (distance) C4'-P energy: -4.332
bonds (distance) P-C4' energy: -13.070
flat angles C4'-P-C4' energy: -9.475
flat angles P-C4'-P energy: -6.076
tors. eta vs tors. theta energy: -8.856
Dist. restrs. and SS energy: 3.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -103.925474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.925474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.102303 (E_RNA)
where:
Base-Base interactions energy: -67.216
where: short stacking energy: -27.552
Base-Backbone interact. energy: 0.130
local terms energy: -49.131783
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -14.382
flat angles C4'-P-C4' energy: -9.445
flat angles P-C4'-P energy: -9.795
tors. eta vs tors. theta energy: -1.896
Dist. restrs. and SS energy: 12.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -233.436041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.436041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.804638 (E_RNA)
where:
Base-Base interactions energy: -145.958
where: short stacking energy: -64.244
Base-Backbone interact. energy: -0.723
local terms energy: -88.519052
where:
bonds (distance) C4'-P energy: -18.682
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -17.325
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -20.331
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -202.332872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.332872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.115990 (E_RNA)
where:
Base-Base interactions energy: -137.206
where: short stacking energy: -50.067
Base-Backbone interact. energy: -0.067
local terms energy: -69.842876
where:
bonds (distance) C4'-P energy: -14.812
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -16.279
flat angles P-C4'-P energy: -8.555
tors. eta vs tors. theta energy: -14.709
Dist. restrs. and SS energy: 4.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -196.274594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.274594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.322806 (E_RNA)
where:
Base-Base interactions energy: -121.799
where: short stacking energy: -47.761
Base-Backbone interact. energy: -0.202
local terms energy: -76.321958
where:
bonds (distance) C4'-P energy: -14.992
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -15.249
Dist. restrs. and SS energy: 2.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -209.840577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.840577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.119819 (E_RNA)
where:
Base-Base interactions energy: -145.973
where: short stacking energy: -61.430
Base-Backbone interact. energy: -0.327
local terms energy: -63.819702
where:
bonds (distance) C4'-P energy: -10.629
bonds (distance) P-C4' energy: -16.409
flat angles C4'-P-C4' energy: -14.323
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -11.792
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -172.491783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.491783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.829143 (E_RNA)
where:
Base-Base interactions energy: -116.975
where: short stacking energy: -47.270
Base-Backbone interact. energy: -0.101
local terms energy: -57.752498
where:
bonds (distance) C4'-P energy: -14.658
bonds (distance) P-C4' energy: -7.963
flat angles C4'-P-C4' energy: -14.106
flat angles P-C4'-P energy: -11.845
tors. eta vs tors. theta energy: -9.181
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -122.697020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.246403 (E_RNA)
where:
Base-Base interactions energy: -72.940
where: short stacking energy: -29.864
Base-Backbone interact. energy: -0.123
local terms energy: -57.045224
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -18.074
flat angles C4'-P-C4' energy: -14.069
flat angles P-C4'-P energy: -8.192
tors. eta vs tors. theta energy: -2.335
Dist. restrs. and SS energy: 6.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -154.789474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.789474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.222015 (E_RNA)
where:
Base-Base interactions energy: -99.369
where: short stacking energy: -38.320
Base-Backbone interact. energy: -0.139
local terms energy: -57.714860
where:
bonds (distance) C4'-P energy: -12.814
bonds (distance) P-C4' energy: -12.607
flat angles C4'-P-C4' energy: -12.690
flat angles P-C4'-P energy: -8.220
tors. eta vs tors. theta energy: -11.384
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -122.698146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.698146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.450510 (E_RNA)
where:
Base-Base interactions energy: -72.452
where: short stacking energy: -30.402
Base-Backbone interact. energy: 0.019
local terms energy: -56.185266
where:
bonds (distance) C4'-P energy: -8.945
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -12.386
flat angles P-C4'-P energy: -11.471
tors. eta vs tors. theta energy: -5.844
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -226.934892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.934892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.035133 (E_RNA)
where:
Base-Base interactions energy: -151.257
where: short stacking energy: -64.384
Base-Backbone interact. energy: -0.666
local terms energy: -76.903978
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -21.179
flat angles C4'-P-C4' energy: -10.528
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -15.971
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -206.942583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.942583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.672046 (E_RNA)
where:
Base-Base interactions energy: -134.101
where: short stacking energy: -54.556
Base-Backbone interact. energy: -0.127
local terms energy: -77.443750
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -14.038
flat angles C4'-P-C4' energy: -15.088
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -16.690
Dist. restrs. and SS energy: 4.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -205.388720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.388720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.232686 (E_RNA)
where:
Base-Base interactions energy: -136.157
where: short stacking energy: -51.758
Base-Backbone interact. energy: 0.657
local terms energy: -70.733040
where:
bonds (distance) C4'-P energy: -14.003
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -18.243
flat angles P-C4'-P energy: -8.971
tors. eta vs tors. theta energy: -13.949
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -185.859226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.859226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.872617 (E_RNA)
where:
Base-Base interactions energy: -128.438
where: short stacking energy: -48.379
Base-Backbone interact. energy: -0.118
local terms energy: -60.316482
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -9.133
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -8.620
tors. eta vs tors. theta energy: -9.701
Dist. restrs. and SS energy: 3.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -178.355923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.355923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.703296 (E_RNA)
where:
Base-Base interactions energy: -119.430
where: short stacking energy: -46.485
Base-Backbone interact. energy: 0.263
local terms energy: -63.398076
where:
bonds (distance) C4'-P energy: -11.909
bonds (distance) P-C4' energy: -16.441
flat angles C4'-P-C4' energy: -14.919
flat angles P-C4'-P energy: -10.210
tors. eta vs tors. theta energy: -9.919
Dist. restrs. and SS energy: 3.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.221429
Total energy: -147.053790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.053790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.893494 (E_RNA)
where:
Base-Base interactions energy: -92.163
where: short stacking energy: -35.421
Base-Backbone interact. energy: -0.265
local terms energy: -57.465414
where:
bonds (distance) C4'-P energy: -15.031
bonds (distance) P-C4' energy: -13.609
flat angles C4'-P-C4' energy: -11.679
flat angles P-C4'-P energy: -9.781
tors. eta vs tors. theta energy: -7.367
Dist. restrs. and SS energy: 2.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -146.263359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.263359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.021058 (E_RNA)
where:
Base-Base interactions energy: -91.814
where: short stacking energy: -27.870
Base-Backbone interact. energy: -0.300
local terms energy: -59.697948
where:
bonds (distance) C4'-P energy: -12.517
bonds (distance) P-C4' energy: -13.805
flat angles C4'-P-C4' energy: -15.540
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -8.056
Dist. restrs. and SS energy: 4.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -156.895478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.895478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.062823 (E_RNA)
where:
Base-Base interactions energy: -96.135
where: short stacking energy: -35.550
Base-Backbone interact. energy: -0.441
local terms energy: -64.486557
where:
bonds (distance) C4'-P energy: -16.756
bonds (distance) P-C4' energy: -16.230
flat angles C4'-P-C4' energy: -12.856
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -6.923
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: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -223.105993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.105993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.262568 (E_RNA)
where:
Base-Base interactions energy: -155.193
where: short stacking energy: -63.077
Base-Backbone interact. energy: 1.403
local terms energy: -69.472528
where:
bonds (distance) C4'-P energy: -14.661
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -7.480
flat angles P-C4'-P energy: -11.540
tors. eta vs tors. theta energy: -17.912
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: 45
Temperature: 0.964286
Total energy: -213.533423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.533423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.926139 (E_RNA)
where:
Base-Base interactions energy: -138.205
where: short stacking energy: -53.724
Base-Backbone interact. energy: -0.446
local terms energy: -75.274859
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -19.523
flat angles C4'-P-C4' energy: -13.815
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -12.474
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: 3, replica: 5
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -207.692770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.692770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.885301 (E_RNA)
where:
Base-Base interactions energy: -145.798
where: short stacking energy: -55.513
Base-Backbone interact. energy: -0.190
local terms energy: -65.897340
where:
bonds (distance) C4'-P energy: -8.245
bonds (distance) P-C4' energy: -14.066
flat angles C4'-P-C4' energy: -17.138
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -14.047
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: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -187.814402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.814402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.954216 (E_RNA)
where:
Base-Base interactions energy: -123.572
where: short stacking energy: -43.802
Base-Backbone interact. energy: -0.176
local terms energy: -67.247376
where:
bonds (distance) C4'-P energy: -15.900
bonds (distance) P-C4' energy: -13.310
flat angles C4'-P-C4' energy: -16.724
flat angles P-C4'-P energy: -8.448
tors. eta vs tors. theta energy: -12.865
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -197.136095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.136095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.842782 (E_RNA)
where:
Base-Base interactions energy: -136.916
where: short stacking energy: -59.633
Base-Backbone interact. energy: -0.024
local terms energy: -65.901953
where:
bonds (distance) C4'-P energy: -7.498
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -14.588
flat angles P-C4'-P energy: -4.847
tors. eta vs tors. theta energy: -22.121
Dist. restrs. and SS energy: 5.707 (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: 6
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -166.650944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.650944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.782483 (E_RNA)
where:
Base-Base interactions energy: -110.113
where: short stacking energy: -43.166
Base-Backbone interact. energy: -0.057
local terms energy: -61.030130
where:
bonds (distance) C4'-P energy: -12.802
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -14.192
flat angles P-C4'-P energy: -9.995
tors. eta vs tors. theta energy: -7.202
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -144.567662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.567662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.047350 (E_RNA)
where:
Base-Base interactions energy: -89.214
where: short stacking energy: -29.866
Base-Backbone interact. energy: -0.072
local terms energy: -59.761121
where:
bonds (distance) C4'-P energy: -14.812
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -17.131
flat angles P-C4'-P energy: -9.299
tors. eta vs tors. theta energy: -0.813
Dist. restrs. and SS energy: 4.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -132.861416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.861416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.964873 (E_RNA)
where:
Base-Base interactions energy: -93.118
where: short stacking energy: -30.338
Base-Backbone interact. energy: -0.432
local terms energy: -44.441741
where:
bonds (distance) C4'-P energy: -11.814
bonds (distance) P-C4' energy: -15.545
flat angles C4'-P-C4' energy: -9.160
flat angles P-C4'-P energy: -1.267
tors. eta vs tors. theta energy: -6.655
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -233.229601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.229601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.343599 (E_RNA)
where:
Base-Base interactions energy: -150.794
where: short stacking energy: -59.462
Base-Backbone interact. energy: -0.754
local terms energy: -81.795873
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -17.250
flat angles C4'-P-C4' energy: -18.719
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: -15.313
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: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -209.268082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.268082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.360136 (E_RNA)
where:
Base-Base interactions energy: -140.935
where: short stacking energy: -56.242
Base-Backbone interact. energy: -0.145
local terms energy: -68.280967
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -17.625
flat angles C4'-P-C4' energy: -11.820
flat angles P-C4'-P energy: -10.098
tors. eta vs tors. theta energy: -12.971
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: 3, replica: 1
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -179.946426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.946426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.289069 (E_RNA)
where:
Base-Base interactions energy: -114.737
where: short stacking energy: -49.694
Base-Backbone interact. energy: -0.034
local terms energy: -69.517587
where:
bonds (distance) C4'-P energy: -10.857
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -16.121
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: -14.523
Dist. restrs. and SS energy: 4.343 (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: 5
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -189.116596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.116596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.889228 (E_RNA)
where:
Base-Base interactions energy: -123.250
where: short stacking energy: -42.978
Base-Backbone interact. energy: -0.208
local terms energy: -70.431506
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -18.558
flat angles C4'-P-C4' energy: -15.212
flat angles P-C4'-P energy: -12.448
tors. eta vs tors. theta energy: -9.155
Dist. restrs. and SS energy: 4.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -182.863498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.863498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.827523 (E_RNA)
where:
Base-Base interactions energy: -119.569
where: short stacking energy: -55.693
Base-Backbone interact. energy: -0.386
local terms energy: -70.873315
where:
bonds (distance) C4'-P energy: -11.295
bonds (distance) P-C4' energy: -17.981
flat angles C4'-P-C4' energy: -15.351
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -17.964
Dist. restrs. and SS energy: 7.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -157.780377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.780377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.664723 (E_RNA)
where:
Base-Base interactions energy: -103.037
where: short stacking energy: -37.281
Base-Backbone interact. energy: -0.582
local terms energy: -58.536967
where:
bonds (distance) C4'-P energy: -10.215
bonds (distance) P-C4' energy: -13.482
flat angles C4'-P-C4' energy: -12.798
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -9.976
Dist. restrs. and SS energy: 3.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -132.331693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.331693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.351027 (E_RNA)
where:
Base-Base interactions energy: -88.565
where: short stacking energy: -38.442
Base-Backbone interact. energy: -0.449
local terms energy: -47.337607
where:
bonds (distance) C4'-P energy: -4.020
bonds (distance) P-C4' energy: -16.196
flat angles C4'-P-C4' energy: -11.499
flat angles P-C4'-P energy: -8.655
tors. eta vs tors. theta energy: -6.968
Dist. restrs. and SS energy: 4.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -100.797909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.797909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.562129 (E_RNA)
where:
Base-Base interactions energy: -68.804
where: short stacking energy: -22.583
Base-Backbone interact. energy: -0.331
local terms energy: -42.408974
where:
bonds (distance) C4'-P energy: -10.663
bonds (distance) P-C4' energy: -11.023
flat angles C4'-P-C4' energy: -10.512
flat angles P-C4'-P energy: -7.682
tors. eta vs tors. theta energy: -2.529
Dist. restrs. and SS energy: 9.764 (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: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -224.820806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.820806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.052270 (E_RNA)
where:
Base-Base interactions energy: -152.805
where: short stacking energy: -64.893
Base-Backbone interact. energy: -0.538
local terms energy: -71.861215
where:
bonds (distance) C4'-P energy: -15.898
bonds (distance) P-C4' energy: -11.489
flat angles C4'-P-C4' energy: -16.411
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -16.143
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -216.986659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.986659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.125801 (E_RNA)
where:
Base-Base interactions energy: -139.992
where: short stacking energy: -58.871
Base-Backbone interact. energy: -0.368
local terms energy: -76.766125
where:
bonds (distance) C4'-P energy: -14.426
bonds (distance) P-C4' energy: -16.264
flat angles C4'-P-C4' energy: -19.002
flat angles P-C4'-P energy: -13.712
tors. eta vs tors. theta energy: -13.362
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -184.905596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.905596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.837494 (E_RNA)
where:
Base-Base interactions energy: -115.436
where: short stacking energy: -44.593
Base-Backbone interact. energy: -0.085
local terms energy: -72.316075
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -18.252
flat angles C4'-P-C4' energy: -15.005
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -12.731
Dist. restrs. and SS energy: 2.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -183.104499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.104499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.733649 (E_RNA)
where:
Base-Base interactions energy: -128.510
where: short stacking energy: -42.894
Base-Backbone interact. energy: -0.904
local terms energy: -57.319456
where:
bonds (distance) C4'-P energy: -11.950
bonds (distance) P-C4' energy: -12.544
flat angles C4'-P-C4' energy: -15.572
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -6.843
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -187.915406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.915406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.057588 (E_RNA)
where:
Base-Base interactions energy: -125.301
where: short stacking energy: -54.795
Base-Backbone interact. energy: -0.419
local terms energy: -71.338070
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -15.281
flat angles C4'-P-C4' energy: -15.215
flat angles P-C4'-P energy: -8.941
tors. eta vs tors. theta energy: -16.747
Dist. restrs. and SS energy: 9.142 (S_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: 47
Temperature: 1.221429
Total energy: -159.557288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.557288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.138821 (E_RNA)
where:
Base-Base interactions energy: -108.817
where: short stacking energy: -40.752
Base-Backbone interact. energy: 0.852
local terms energy: -53.755683
where:
bonds (distance) C4'-P energy: -10.513
bonds (distance) P-C4' energy: -14.450
flat angles C4'-P-C4' energy: -14.988
flat angles P-C4'-P energy: -6.308
tors. eta vs tors. theta energy: -7.497
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 47
Temperature: 1.285714
Total energy: -140.613782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.613782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.244801 (E_RNA)
where:
Base-Base interactions energy: -102.129
where: short stacking energy: -36.568
Base-Backbone interact. energy: -0.258
local terms energy: -41.857824
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -10.099
flat angles C4'-P-C4' energy: -9.679
flat angles P-C4'-P energy: 0.049
tors. eta vs tors. theta energy: -8.556
Dist. restrs. and SS energy: 3.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -102.061612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.061612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.740308 (E_RNA)
where:
Base-Base interactions energy: -70.393
where: short stacking energy: -32.774
Base-Backbone interact. energy: -0.438
local terms energy: -39.909581
where:
bonds (distance) C4'-P energy: -7.942
bonds (distance) P-C4' energy: -15.009
flat angles C4'-P-C4' energy: -10.900
flat angles P-C4'-P energy: -2.681
tors. eta vs tors. theta energy: -3.379
Dist. restrs. and SS energy: 8.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -221.924016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.924016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.076915 (E_RNA)
where:
Base-Base interactions energy: -146.236
where: short stacking energy: -57.004
Base-Backbone interact. energy: -0.066
local terms energy: -75.774236
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -14.779
flat angles C4'-P-C4' energy: -16.578
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -14.871
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -223.829048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.829048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.885531 (E_RNA)
where:
Base-Base interactions energy: -153.422
where: short stacking energy: -66.903
Base-Backbone interact. energy: 0.178
local terms energy: -70.828605
where:
bonds (distance) C4'-P energy: -16.331
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -15.065
flat angles P-C4'-P energy: -7.952
tors. eta vs tors. theta energy: -14.455
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -199.679671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.679671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.677239 (E_RNA)
where:
Base-Base interactions energy: -126.801
where: short stacking energy: -41.100
Base-Backbone interact. energy: -0.562
local terms energy: -75.314381
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -20.677
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -12.656
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: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -177.786955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.786955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.909423 (E_RNA)
where:
Base-Base interactions energy: -111.786
where: short stacking energy: -41.799
Base-Backbone interact. energy: -0.260
local terms energy: -66.863452
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -17.909
flat angles C4'-P-C4' energy: -13.579
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -12.087
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: 5, replica: 2
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -192.197293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.197293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.952615 (E_RNA)
where:
Base-Base interactions energy: -127.616
where: short stacking energy: -55.456
Base-Backbone interact. energy: -0.434
local terms energy: -68.903048
where:
bonds (distance) C4'-P energy: -13.172
bonds (distance) P-C4' energy: -14.930
flat angles C4'-P-C4' energy: -15.074
flat angles P-C4'-P energy: -10.052
tors. eta vs tors. theta energy: -15.675
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -171.564353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.564353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.949721 (E_RNA)
where:
Base-Base interactions energy: -116.069
where: short stacking energy: -40.570
Base-Backbone interact. energy: -0.689
local terms energy: -57.384598
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -9.308
flat angles C4'-P-C4' energy: -13.509
flat angles P-C4'-P energy: -14.063
tors. eta vs tors. theta energy: -7.507
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -158.219837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.219837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.166521 (E_RNA)
where:
Base-Base interactions energy: -103.680
where: short stacking energy: -46.826
Base-Backbone interact. energy: -0.334
local terms energy: -57.291600
where:
bonds (distance) C4'-P energy: -10.594
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -16.698
flat angles P-C4'-P energy: 0.649
tors. eta vs tors. theta energy: -11.082
Dist. restrs. and SS energy: 2.947 (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: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -113.118127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.118127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.580533 (E_RNA)
where:
Base-Base interactions energy: -74.613
where: short stacking energy: -20.545
Base-Backbone interact. energy: 0.108
local terms energy: -45.366820
where:
bonds (distance) C4'-P energy: -12.617
bonds (distance) P-C4' energy: -16.420
flat angles C4'-P-C4' energy: -7.202
flat angles P-C4'-P energy: -7.794
tors. eta vs tors. theta energy: -1.333
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -225.043264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.043264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.256559 (E_RNA)
where:
Base-Base interactions energy: -148.089
where: short stacking energy: -61.275
Base-Backbone interact. energy: -0.312
local terms energy: -76.856350
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -15.506
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -13.564
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: 8
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -212.838707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.838707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.019524 (E_RNA)
where:
Base-Base interactions energy: -139.501
where: short stacking energy: -55.880
Base-Backbone interact. energy: -0.258
local terms energy: -73.260144
where:
bonds (distance) C4'-P energy: -15.443
bonds (distance) P-C4' energy: -16.912
flat angles C4'-P-C4' energy: -12.842
flat angles P-C4'-P energy: -11.657
tors. eta vs tors. theta energy: -16.406
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -195.605856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.605856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.465567 (E_RNA)
where:
Base-Base interactions energy: -129.674
where: short stacking energy: -38.464
Base-Backbone interact. energy: -0.120
local terms energy: -69.671085
where:
bonds (distance) C4'-P energy: -16.821
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -16.529
flat angles P-C4'-P energy: -10.027
tors. eta vs tors. theta energy: -8.124
Dist. restrs. and SS energy: 3.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -201.120545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.120545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.013914 (E_RNA)
where:
Base-Base interactions energy: -125.183
where: short stacking energy: -51.935
Base-Backbone interact. energy: -0.285
local terms energy: -79.771555
where:
bonds (distance) C4'-P energy: -18.359
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -17.176
flat angles P-C4'-P energy: -8.546
tors. eta vs tors. theta energy: -18.283
Dist. restrs. and SS energy: 3.893 (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: 1
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -165.759626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.759626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.849461 (E_RNA)
where:
Base-Base interactions energy: -111.543
where: short stacking energy: -39.026
Base-Backbone interact. energy: -0.289
local terms energy: -62.671044
where:
bonds (distance) C4'-P energy: -13.589
bonds (distance) P-C4' energy: -13.669
flat angles C4'-P-C4' energy: -11.223
flat angles P-C4'-P energy: -11.505
tors. eta vs tors. theta energy: -12.684
Dist. restrs. and SS energy: 8.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -153.754465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.754465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.880448 (E_RNA)
where:
Base-Base interactions energy: -104.724
where: short stacking energy: -44.025
Base-Backbone interact. energy: 0.039
local terms energy: -52.442407
where:
bonds (distance) C4'-P energy: -8.423
bonds (distance) P-C4' energy: -13.214
flat angles C4'-P-C4' energy: -6.343
flat angles P-C4'-P energy: -9.716
tors. eta vs tors. theta energy: -14.748
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -174.921541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.921541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.887667 (E_RNA)
where:
Base-Base interactions energy: -108.752
where: short stacking energy: -36.050
Base-Backbone interact. energy: -0.123
local terms energy: -67.168345
where:
bonds (distance) C4'-P energy: -20.019
bonds (distance) P-C4' energy: -19.140
flat angles C4'-P-C4' energy: -11.611
flat angles P-C4'-P energy: -10.570
tors. eta vs tors. theta energy: -5.828
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -153.922613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.922613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.888792 (E_RNA)
where:
Base-Base interactions energy: -103.274
where: short stacking energy: -26.356
Base-Backbone interact. energy: -0.225
local terms energy: -56.452246
where:
bonds (distance) C4'-P energy: -12.532
bonds (distance) P-C4' energy: -19.602
flat angles C4'-P-C4' energy: -7.389
flat angles P-C4'-P energy: -13.370
tors. eta vs tors. theta energy: -3.560
Dist. restrs. and SS energy: 4.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -217.337074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.337074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.454859 (E_RNA)
where:
Base-Base interactions energy: -141.436
where: short stacking energy: -59.754
Base-Backbone interact. energy: -0.099
local terms energy: -75.919910
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -15.393
flat angles C4'-P-C4' energy: -17.091
flat angles P-C4'-P energy: -9.885
tors. eta vs tors. theta energy: -16.661
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.964286
Total energy: -226.003003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.003003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.186193 (E_RNA)
where:
Base-Base interactions energy: -151.095
where: short stacking energy: -64.741
Base-Backbone interact. energy: -0.363
local terms energy: -74.728574
where:
bonds (distance) C4'-P energy: -13.667
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -14.875
flat angles P-C4'-P energy: -10.020
tors. eta vs tors. theta energy: -18.332
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: 3, replica: 2
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -203.932381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.932381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.132783 (E_RNA)
where:
Base-Base interactions energy: -138.905
where: short stacking energy: -62.337
Base-Backbone interact. energy: -0.565
local terms energy: -68.991861
where:
bonds (distance) C4'-P energy: -16.345
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -12.703
flat angles P-C4'-P energy: -9.961
tors. eta vs tors. theta energy: -15.508
Dist. restrs. and SS energy: 4.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -196.006854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.006854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.072809 (E_RNA)
where:
Base-Base interactions energy: -139.891
where: short stacking energy: -47.994
Base-Backbone interact. energy: 0.005
local terms energy: -59.186785
where:
bonds (distance) C4'-P energy: -15.412
bonds (distance) P-C4' energy: -7.516
flat angles C4'-P-C4' energy: -14.366
flat angles P-C4'-P energy: -9.101
tors. eta vs tors. theta energy: -12.792
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: 5, replica: 3
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -145.294182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.294182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.763677 (E_RNA)
where:
Base-Base interactions energy: -88.254
where: short stacking energy: -41.377
Base-Backbone interact. energy: -0.086
local terms energy: -65.423387
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -13.188
flat angles P-C4'-P energy: -9.001
tors. eta vs tors. theta energy: -8.154
Dist. restrs. and SS energy: 8.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -156.238012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.238012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.050788 (E_RNA)
where:
Base-Base interactions energy: -100.430
where: short stacking energy: -39.587
Base-Backbone interact. energy: -0.495
local terms energy: -59.125890
where:
bonds (distance) C4'-P energy: -12.199
bonds (distance) P-C4' energy: -17.295
flat angles C4'-P-C4' energy: -14.134
flat angles P-C4'-P energy: -7.181
tors. eta vs tors. theta energy: -8.317
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -141.157208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.157208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.565303 (E_RNA)
where:
Base-Base interactions energy: -93.505
where: short stacking energy: -28.709
Base-Backbone interact. energy: -0.285
local terms energy: -53.736848
where:
bonds (distance) C4'-P energy: -12.456
bonds (distance) P-C4' energy: -16.835
flat angles C4'-P-C4' energy: -10.332
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -3.991
Dist. restrs. and SS energy: 5.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -158.633984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.633984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.280009 (E_RNA)
where:
Base-Base interactions energy: -101.880
where: short stacking energy: -31.935
Base-Backbone interact. energy: -0.034
local terms energy: -59.798714
where:
bonds (distance) C4'-P energy: -10.791
bonds (distance) P-C4' energy: -11.569
flat angles C4'-P-C4' energy: -17.741
flat angles P-C4'-P energy: -13.553
tors. eta vs tors. theta energy: -6.145
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -220.093008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.093008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.107433 (E_RNA)
where:
Base-Base interactions energy: -142.987
where: short stacking energy: -53.860
Base-Backbone interact. energy: -0.255
local terms energy: -76.865995
where:
bonds (distance) C4'-P energy: -14.562
bonds (distance) P-C4' energy: -15.386
flat angles C4'-P-C4' energy: -18.971
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -13.081
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -214.857159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.857159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.442631 (E_RNA)
where:
Base-Base interactions energy: -136.896
where: short stacking energy: -62.470
Base-Backbone interact. energy: -0.711
local terms energy: -77.836007
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -14.690
flat angles C4'-P-C4' energy: -17.639
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -16.266
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -205.310932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.310932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.427324 (E_RNA)
where:
Base-Base interactions energy: -131.495
where: short stacking energy: -63.005
Base-Backbone interact. energy: 0.164
local terms energy: -77.096609
where:
bonds (distance) C4'-P energy: -14.787
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -12.944
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -19.332
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -192.499687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.499687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.206123 (E_RNA)
where:
Base-Base interactions energy: -131.615
where: short stacking energy: -53.183
Base-Backbone interact. energy: -0.367
local terms energy: -64.223566
where:
bonds (distance) C4'-P energy: -15.925
bonds (distance) P-C4' energy: -10.251
flat angles C4'-P-C4' energy: -15.531
flat angles P-C4'-P energy: -12.547
tors. eta vs tors. theta energy: -9.970
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -142.093306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.093306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.346570 (E_RNA)
where:
Base-Base interactions energy: -90.057
where: short stacking energy: -26.134
Base-Backbone interact. energy: -0.591
local terms energy: -56.056164
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -14.035
flat angles C4'-P-C4' energy: -11.845
flat angles P-C4'-P energy: -4.723
tors. eta vs tors. theta energy: -8.026
Dist. restrs. and SS energy: 4.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -180.096052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.268718 (E_RNA)
where:
Base-Base interactions energy: -118.526
where: short stacking energy: -47.500
Base-Backbone interact. energy: -0.613
local terms energy: -63.129897
where:
bonds (distance) C4'-P energy: -11.358
bonds (distance) P-C4' energy: -15.653
flat angles C4'-P-C4' energy: -9.322
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -11.991
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -127.234495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.234495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.528372 (E_RNA)
where:
Base-Base interactions energy: -92.775
where: short stacking energy: -19.979
Base-Backbone interact. energy: 1.389
local terms energy: -40.068976
where:
bonds (distance) C4'-P energy: -13.470
bonds (distance) P-C4' energy: -7.446
flat angles C4'-P-C4' energy: -11.403
flat angles P-C4'-P energy: -7.961
tors. eta vs tors. theta energy: 0.211
Dist. restrs. and SS energy: 3.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -153.272880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.272880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.718230 (E_RNA)
where:
Base-Base interactions energy: -102.829
where: short stacking energy: -40.599
Base-Backbone interact. energy: 0.196
local terms energy: -56.049722
where:
bonds (distance) C4'-P energy: -12.967
bonds (distance) P-C4' energy: -12.878
flat angles C4'-P-C4' energy: -18.094
flat angles P-C4'-P energy: -6.004
tors. eta vs tors. theta energy: -6.107
Dist. restrs. and SS energy: 4.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -224.451977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.451977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.616571 (E_RNA)
where:
Base-Base interactions energy: -150.973
where: short stacking energy: -63.895
Base-Backbone interact. energy: 0.301
local terms energy: -73.944466
where:
bonds (distance) C4'-P energy: -12.977
bonds (distance) P-C4' energy: -14.818
flat angles C4'-P-C4' energy: -15.716
flat angles P-C4'-P energy: -14.034
tors. eta vs tors. theta energy: -16.400
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -221.543369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.543369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.607529 (E_RNA)
where:
Base-Base interactions energy: -150.248
where: short stacking energy: -58.691
Base-Backbone interact. energy: -0.117
local terms energy: -71.591611
where:
bonds (distance) C4'-P energy: -12.584
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -14.604
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -13.368
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -195.466824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.466824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.165808 (E_RNA)
where:
Base-Base interactions energy: -131.923
where: short stacking energy: -60.714
Base-Backbone interact. energy: -0.372
local terms energy: -66.870922
where:
bonds (distance) C4'-P energy: -14.553
bonds (distance) P-C4' energy: -13.342
flat angles C4'-P-C4' energy: -13.239
flat angles P-C4'-P energy: -13.698
tors. eta vs tors. theta energy: -12.038
Dist. restrs. and SS energy: 3.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -186.057931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.057931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.780206 (E_RNA)
where:
Base-Base interactions energy: -130.720
where: short stacking energy: -43.872
Base-Backbone interact. energy: -0.234
local terms energy: -60.513235
where:
bonds (distance) C4'-P energy: -11.358
bonds (distance) P-C4' energy: -13.929
flat angles C4'-P-C4' energy: -15.109
flat angles P-C4'-P energy: -7.890
tors. eta vs tors. theta energy: -12.227
Dist. restrs. and SS energy: 4.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -166.359357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.359357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.708199 (E_RNA)
where:
Base-Base interactions energy: -108.747
where: short stacking energy: -37.458
Base-Backbone interact. energy: -0.293
local terms energy: -60.668126
where:
bonds (distance) C4'-P energy: -12.893
bonds (distance) P-C4' energy: -19.074
flat angles C4'-P-C4' energy: -11.368
flat angles P-C4'-P energy: -9.229
tors. eta vs tors. theta energy: -8.104
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: 6, replica: 3
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -135.180530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.180530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.662159 (E_RNA)
where:
Base-Base interactions energy: -80.727
where: short stacking energy: -31.012
Base-Backbone interact. energy: -0.060
local terms energy: -60.874527
where:
bonds (distance) C4'-P energy: -16.439
bonds (distance) P-C4' energy: -14.755
flat angles C4'-P-C4' energy: -15.229
flat angles P-C4'-P energy: -5.707
tors. eta vs tors. theta energy: -8.744
Dist. restrs. and SS energy: 6.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -152.363474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.363474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.509378 (E_RNA)
where:
Base-Base interactions energy: -93.582
where: short stacking energy: -37.890
Base-Backbone interact. energy: -0.140
local terms energy: -62.289503
where:
bonds (distance) C4'-P energy: -16.235
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -16.524
flat angles P-C4'-P energy: -5.241
tors. eta vs tors. theta energy: -7.745
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -130.144815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.144815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.362112 (E_RNA)
where:
Base-Base interactions energy: -85.317
where: short stacking energy: -36.274
Base-Backbone interact. energy: 1.966
local terms energy: -53.847804
where:
bonds (distance) C4'-P energy: -12.906
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -14.333
flat angles P-C4'-P energy: -4.324
tors. eta vs tors. theta energy: -4.302
Dist. restrs. and SS energy: 5.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -224.132456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.132456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.148773 (E_RNA)
where:
Base-Base interactions energy: -144.416
where: short stacking energy: -56.928
Base-Backbone interact. energy: -0.536
local terms energy: -79.195983
where:
bonds (distance) C4'-P energy: -12.139
bonds (distance) P-C4' energy: -17.434
flat angles C4'-P-C4' energy: -18.371
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -19.352
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -214.476076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.476076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.565830 (E_RNA)
where:
Base-Base interactions energy: -139.994
where: short stacking energy: -62.090
Base-Backbone interact. energy: -0.441
local terms energy: -77.130744
where:
bonds (distance) C4'-P energy: -11.189
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -20.790
flat angles P-C4'-P energy: -10.884
tors. eta vs tors. theta energy: -16.902
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -205.422096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.422096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.766374 (E_RNA)
where:
Base-Base interactions energy: -128.933
where: short stacking energy: -50.625
Base-Backbone interact. energy: -0.271
local terms energy: -76.562532
where:
bonds (distance) C4'-P energy: -19.009
bonds (distance) P-C4' energy: -17.516
flat angles C4'-P-C4' energy: -16.203
flat angles P-C4'-P energy: -7.129
tors. eta vs tors. theta energy: -16.704
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: 5
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -188.502644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.502644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.715257 (E_RNA)
where:
Base-Base interactions energy: -125.457
where: short stacking energy: -39.410
Base-Backbone interact. energy: -0.046
local terms energy: -67.212425
where:
bonds (distance) C4'-P energy: -14.578
bonds (distance) P-C4' energy: -19.057
flat angles C4'-P-C4' energy: -15.129
flat angles P-C4'-P energy: -10.752
tors. eta vs tors. theta energy: -7.697
Dist. restrs. and SS energy: 4.213 (S_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: 53
Temperature: 1.157143
Total energy: -152.711304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.711304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.755593 (E_RNA)
where:
Base-Base interactions energy: -102.975
where: short stacking energy: -35.588
Base-Backbone interact. energy: -0.069
local terms energy: -54.711083
where:
bonds (distance) C4'-P energy: -11.726
bonds (distance) P-C4' energy: -16.976
flat angles C4'-P-C4' energy: -11.441
flat angles P-C4'-P energy: -4.109
tors. eta vs tors. theta energy: -10.459
Dist. restrs. and SS energy: 5.044 (S_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: 53
Temperature: 1.221429
Total energy: -166.236652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.236652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.013471 (E_RNA)
where:
Base-Base interactions energy: -112.550
where: short stacking energy: -41.706
Base-Backbone interact. energy: 1.618
local terms energy: -56.903123
where:
bonds (distance) C4'-P energy: -7.796
bonds (distance) P-C4' energy: -17.829
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -3.679
tors. eta vs tors. theta energy: -10.481
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -131.834580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.834580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.830483 (E_RNA)
where:
Base-Base interactions energy: -78.680
where: short stacking energy: -38.480
Base-Backbone interact. energy: -0.672
local terms energy: -58.478982
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -14.543
flat angles C4'-P-C4' energy: -11.931
flat angles P-C4'-P energy: -8.338
tors. eta vs tors. theta energy: -8.137
Dist. restrs. and SS energy: 5.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -115.947905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.947905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.998755 (E_RNA)
where:
Base-Base interactions energy: -78.238
where: short stacking energy: -17.177
Base-Backbone interact. energy: -0.417
local terms energy: -45.343413
where:
bonds (distance) C4'-P energy: -11.167
bonds (distance) P-C4' energy: -14.887
flat angles C4'-P-C4' energy: -14.116
flat angles P-C4'-P energy: -2.810
tors. eta vs tors. theta energy: -2.364
Dist. restrs. and SS energy: 8.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -232.193668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.193668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.347369 (E_RNA)
where:
Base-Base interactions energy: -157.031
where: short stacking energy: -69.482
Base-Backbone interact. energy: 1.881
local terms energy: -77.196484
where:
bonds (distance) C4'-P energy: -16.123
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -12.676
flat angles P-C4'-P energy: -10.128
tors. eta vs tors. theta energy: -18.433
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: 2
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -202.320231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.320231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.893146 (E_RNA)
where:
Base-Base interactions energy: -136.011
where: short stacking energy: -53.008
Base-Backbone interact. energy: -0.210
local terms energy: -68.892681
where:
bonds (distance) C4'-P energy: -15.463
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -11.578
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: -16.737
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -193.891758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.891758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.266709 (E_RNA)
where:
Base-Base interactions energy: -131.533
where: short stacking energy: -45.825
Base-Backbone interact. energy: -0.220
local terms energy: -67.514204
where:
bonds (distance) C4'-P energy: -13.438
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -14.330
flat angles P-C4'-P energy: -11.849
tors. eta vs tors. theta energy: -10.962
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -201.572049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.572049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.644826 (E_RNA)
where:
Base-Base interactions energy: -132.781
where: short stacking energy: -53.774
Base-Backbone interact. energy: -0.199
local terms energy: -69.272409
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -16.930
flat angles C4'-P-C4' energy: -15.380
flat angles P-C4'-P energy: -6.841
tors. eta vs tors. theta energy: -16.234
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -177.826043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.826043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.734078 (E_RNA)
where:
Base-Base interactions energy: -127.276
where: short stacking energy: -52.622
Base-Backbone interact. energy: -0.071
local terms energy: -52.387419
where:
bonds (distance) C4'-P energy: -10.307
bonds (distance) P-C4' energy: -7.113
flat angles C4'-P-C4' energy: -13.661
flat angles P-C4'-P energy: -9.589
tors. eta vs tors. theta energy: -11.717
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -119.885570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.885570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.407335 (E_RNA)
where:
Base-Base interactions energy: -72.754
where: short stacking energy: -31.933
Base-Backbone interact. energy: -1.000
local terms energy: -55.652917
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -16.461
flat angles C4'-P-C4' energy: -12.524
flat angles P-C4'-P energy: -9.275
tors. eta vs tors. theta energy: -2.888
Dist. restrs. and SS energy: 9.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -148.880771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.880771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.132922 (E_RNA)
where:
Base-Base interactions energy: -98.569
where: short stacking energy: -36.625
Base-Backbone interact. energy: -0.152
local terms energy: -53.411231
where:
bonds (distance) C4'-P energy: -12.160
bonds (distance) P-C4' energy: -15.283
flat angles C4'-P-C4' energy: -11.989
flat angles P-C4'-P energy: -8.625
tors. eta vs tors. theta energy: -5.354
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -87.738230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.738230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.576461 (E_RNA)
where:
Base-Base interactions energy: -53.664
where: short stacking energy: -14.669
Base-Backbone interact. energy: -0.240
local terms energy: -47.672469
where:
bonds (distance) C4'-P energy: -12.054
bonds (distance) P-C4' energy: -14.447
flat angles C4'-P-C4' energy: -10.581
flat angles P-C4'-P energy: -9.388
tors. eta vs tors. theta energy: -1.203
Dist. restrs. and SS energy: 13.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -240.986752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.986752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.239578 (E_RNA)
where:
Base-Base interactions energy: -156.049
where: short stacking energy: -72.182
Base-Backbone interact. energy: -0.520
local terms energy: -84.670048
where:
bonds (distance) C4'-P energy: -15.432
bonds (distance) P-C4' energy: -18.160
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -15.012
tors. eta vs tors. theta energy: -16.004
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -204.840829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.840829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.275668 (E_RNA)
where:
Base-Base interactions energy: -138.250
where: short stacking energy: -50.351
Base-Backbone interact. energy: -0.497
local terms energy: -70.528438
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -18.757
flat angles C4'-P-C4' energy: -13.776
flat angles P-C4'-P energy: -10.687
tors. eta vs tors. theta energy: -11.488
Dist. restrs. and SS energy: 4.435 (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: 2
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -202.488877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.488877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.887356 (E_RNA)
where:
Base-Base interactions energy: -130.914
where: short stacking energy: -60.670
Base-Backbone interact. energy: -0.242
local terms energy: -74.787026
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -16.096
flat angles C4'-P-C4' energy: -14.306
flat angles P-C4'-P energy: -10.365
tors. eta vs tors. theta energy: -18.361
Dist. restrs. and SS energy: 3.398 (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: 7
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -192.325698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.325698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.651643 (E_RNA)
where:
Base-Base interactions energy: -126.397
where: short stacking energy: -61.697
Base-Backbone interact. energy: 0.473
local terms energy: -69.097668
where:
bonds (distance) C4'-P energy: -16.837
bonds (distance) P-C4' energy: -15.434
flat angles C4'-P-C4' energy: -15.005
flat angles P-C4'-P energy: -5.296
tors. eta vs tors. theta energy: -16.526
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -156.419983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.419983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.744516 (E_RNA)
where:
Base-Base interactions energy: -95.990
where: short stacking energy: -42.131
Base-Backbone interact. energy: -0.113
local terms energy: -62.746556
where:
bonds (distance) C4'-P energy: -14.778
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -14.131
flat angles P-C4'-P energy: -9.005
tors. eta vs tors. theta energy: -8.006
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -174.040419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.040419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.341119 (E_RNA)
where:
Base-Base interactions energy: -121.402
where: short stacking energy: -38.559
Base-Backbone interact. energy: -0.242
local terms energy: -56.474184
where:
bonds (distance) C4'-P energy: -14.869
bonds (distance) P-C4' energy: -11.710
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -8.591
tors. eta vs tors. theta energy: -5.892
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -133.269855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.269855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.776091 (E_RNA)
where:
Base-Base interactions energy: -83.036
where: short stacking energy: -24.578
Base-Backbone interact. energy: -0.060
local terms energy: -53.680239
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -13.410
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -3.444
tors. eta vs tors. theta energy: -4.697
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -119.646806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.646806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.779212 (E_RNA)
where:
Base-Base interactions energy: -75.068
where: short stacking energy: -22.841
Base-Backbone interact. energy: -0.267
local terms energy: -54.837440
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -11.104
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: 2.029
Dist. restrs. and SS energy: 8.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -234.077849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.077849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.195578 (E_RNA)
where:
Base-Base interactions energy: -153.591
where: short stacking energy: -65.554
Base-Backbone interact. energy: -0.548
local terms energy: -80.057202
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -15.492
flat angles C4'-P-C4' energy: -17.092
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -19.967
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -212.131220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.131220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.550843 (E_RNA)
where:
Base-Base interactions energy: -145.395
where: short stacking energy: -52.663
Base-Backbone interact. energy: 1.095
local terms energy: -72.250272
where:
bonds (distance) C4'-P energy: -16.477
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -9.381
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -14.862
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -207.463397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.463397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.008616 (E_RNA)
where:
Base-Base interactions energy: -133.385
where: short stacking energy: -63.343
Base-Backbone interact. energy: -0.412
local terms energy: -78.404986
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -15.979
flat angles C4'-P-C4' energy: -17.304
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -16.249
Dist. restrs. and SS energy: 4.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -189.027802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.027802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.285866 (E_RNA)
where:
Base-Base interactions energy: -123.924
where: short stacking energy: -51.197
Base-Backbone interact. energy: -0.244
local terms energy: -65.628837
where:
bonds (distance) C4'-P energy: -17.465
bonds (distance) P-C4' energy: -13.816
flat angles C4'-P-C4' energy: -14.295
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -9.930
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -179.368688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.368688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.910412 (E_RNA)
where:
Base-Base interactions energy: -122.114
where: short stacking energy: -47.762
Base-Backbone interact. energy: 2.073
local terms energy: -61.868600
where:
bonds (distance) C4'-P energy: -17.584
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -10.514
flat angles P-C4'-P energy: -9.994
tors. eta vs tors. theta energy: -9.254
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -174.657011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.657011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.261536 (E_RNA)
where:
Base-Base interactions energy: -122.196
where: short stacking energy: -45.879
Base-Backbone interact. energy: -0.488
local terms energy: -53.737262
where:
bonds (distance) C4'-P energy: -12.373
bonds (distance) P-C4' energy: -14.405
flat angles C4'-P-C4' energy: -12.235
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -7.815
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -147.001232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.001232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.505159 (E_RNA)
where:
Base-Base interactions energy: -98.826
where: short stacking energy: -27.036
Base-Backbone interact. energy: 1.088
local terms energy: -51.766692
where:
bonds (distance) C4'-P energy: -10.330
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -12.475
flat angles P-C4'-P energy: -6.925
tors. eta vs tors. theta energy: -2.921
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -132.982244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.982244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.858433 (E_RNA)
where:
Base-Base interactions energy: -89.446
where: short stacking energy: -31.968
Base-Backbone interact. energy: -0.143
local terms energy: -49.269360
where:
bonds (distance) C4'-P energy: -16.141
bonds (distance) P-C4' energy: -13.621
flat angles C4'-P-C4' energy: -13.169
flat angles P-C4'-P energy: -8.702
tors. eta vs tors. theta energy: 2.364
Dist. restrs. and SS energy: 5.876 (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: 8
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -219.580067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.580067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.632834 (E_RNA)
where:
Base-Base interactions energy: -148.340
where: short stacking energy: -57.544
Base-Backbone interact. energy: -0.384
local terms energy: -70.908994
where:
bonds (distance) C4'-P energy: -12.242
bonds (distance) P-C4' energy: -19.738
flat angles C4'-P-C4' energy: -18.564
flat angles P-C4'-P energy: -9.815
tors. eta vs tors. theta energy: -10.550
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -213.635375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.635375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.721151 (E_RNA)
where:
Base-Base interactions energy: -140.290
where: short stacking energy: -51.088
Base-Backbone interact. energy: 0.199
local terms energy: -77.630125
where:
bonds (distance) C4'-P energy: -18.611
bonds (distance) P-C4' energy: -19.548
flat angles C4'-P-C4' energy: -13.783
flat angles P-C4'-P energy: -11.391
tors. eta vs tors. theta energy: -14.297
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -200.255318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.255318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.419173 (E_RNA)
where:
Base-Base interactions energy: -136.108
where: short stacking energy: -67.181
Base-Backbone interact. energy: -0.639
local terms energy: -68.827552
where:
bonds (distance) C4'-P energy: -13.726
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -11.273
flat angles P-C4'-P energy: -7.326
tors. eta vs tors. theta energy: -16.302
Dist. restrs. and SS energy: 5.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -191.538569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.538569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.779734 (E_RNA)
where:
Base-Base interactions energy: -125.262
where: short stacking energy: -49.838
Base-Backbone interact. energy: -0.239
local terms energy: -67.726179
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -17.871
flat angles C4'-P-C4' energy: -15.698
flat angles P-C4'-P energy: -8.672
tors. eta vs tors. theta energy: -9.808
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -183.822138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.822138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.374379 (E_RNA)
where:
Base-Base interactions energy: -123.738
where: short stacking energy: -42.719
Base-Backbone interact. energy: 0.280
local terms energy: -60.916296
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -13.456
flat angles C4'-P-C4' energy: -15.540
flat angles P-C4'-P energy: -4.646
tors. eta vs tors. theta energy: -9.337
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -171.824514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.824514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.137504 (E_RNA)
where:
Base-Base interactions energy: -113.395
where: short stacking energy: -39.488
Base-Backbone interact. energy: -0.491
local terms energy: -58.589930
where:
bonds (distance) C4'-P energy: -14.476
bonds (distance) P-C4' energy: -18.493
flat angles C4'-P-C4' energy: -12.964
flat angles P-C4'-P energy: -7.821
tors. eta vs tors. theta energy: -4.835
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -150.356665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.356665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.602723 (E_RNA)
where:
Base-Base interactions energy: -97.959
where: short stacking energy: -44.058
Base-Backbone interact. energy: 0.302
local terms energy: -58.946352
where:
bonds (distance) C4'-P energy: -11.138
bonds (distance) P-C4' energy: -13.684
flat angles C4'-P-C4' energy: -15.754
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -8.080
Dist. restrs. and SS energy: 6.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -120.290373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.290373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.492327 (E_RNA)
where:
Base-Base interactions energy: -78.335
where: short stacking energy: -25.192
Base-Backbone interact. energy: 2.317
local terms energy: -51.474999
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -12.387
flat angles P-C4'-P energy: -8.964
tors. eta vs tors. theta energy: -0.381
Dist. restrs. and SS energy: 7.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -225.424496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.424496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.492056 (E_RNA)
where:
Base-Base interactions energy: -139.226
where: short stacking energy: -54.637
Base-Backbone interact. energy: -0.436
local terms energy: -85.829978
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -19.433
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -16.140
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -215.791484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.791484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.513332 (E_RNA)
where:
Base-Base interactions energy: -137.201
where: short stacking energy: -56.420
Base-Backbone interact. energy: -0.095
local terms energy: -84.217127
where:
bonds (distance) C4'-P energy: -17.336
bonds (distance) P-C4' energy: -20.280
flat angles C4'-P-C4' energy: -16.141
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -14.989
Dist. restrs. and SS energy: 5.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -202.330918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.330918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.809207 (E_RNA)
where:
Base-Base interactions energy: -137.120
where: short stacking energy: -59.301
Base-Backbone interact. energy: -0.495
local terms energy: -68.620024
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -18.680
flat angles C4'-P-C4' energy: -14.349
flat angles P-C4'-P energy: -4.833
tors. eta vs tors. theta energy: -16.300
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -191.780164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.780164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.891458 (E_RNA)
where:
Base-Base interactions energy: -137.387
where: short stacking energy: -57.584
Base-Backbone interact. energy: -0.057
local terms energy: -56.447918
where:
bonds (distance) C4'-P energy: -8.432
bonds (distance) P-C4' energy: -19.506
flat angles C4'-P-C4' energy: -15.874
flat angles P-C4'-P energy: 2.022
tors. eta vs tors. theta energy: -14.658
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -198.876452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.876452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.574815 (E_RNA)
where:
Base-Base interactions energy: -131.586
where: short stacking energy: -45.168
Base-Backbone interact. energy: -0.167
local terms energy: -67.822086
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -14.744
flat angles C4'-P-C4' energy: -13.352
flat angles P-C4'-P energy: -8.009
tors. eta vs tors. theta energy: -14.072
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -165.183600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.183600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.948067 (E_RNA)
where:
Base-Base interactions energy: -113.753
where: short stacking energy: -41.231
Base-Backbone interact. energy: -0.322
local terms energy: -54.873233
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -8.878
flat angles C4'-P-C4' energy: -18.023
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -5.882
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: 3
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -163.461340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.461340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.078470 (E_RNA)
where:
Base-Base interactions energy: -111.174
where: short stacking energy: -53.382
Base-Backbone interact. energy: -0.230
local terms energy: -55.334553
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -9.254
flat angles C4'-P-C4' energy: -10.769
flat angles P-C4'-P energy: -9.000
tors. eta vs tors. theta energy: -10.681
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -137.017017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.017017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.099774 (E_RNA)
where:
Base-Base interactions energy: -88.604
where: short stacking energy: -35.481
Base-Backbone interact. energy: -0.118
local terms energy: -56.534334
where:
bonds (distance) C4'-P energy: -5.605
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -14.320
flat angles P-C4'-P energy: -10.012
tors. eta vs tors. theta energy: -5.946
Dist. restrs. and SS energy: 8.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -219.084002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.084002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.133341 (E_RNA)
where:
Base-Base interactions energy: -141.460
where: short stacking energy: -54.040
Base-Backbone interact. energy: -0.302
local terms energy: -77.371161
where:
bonds (distance) C4'-P energy: -17.296
bonds (distance) P-C4' energy: -20.193
flat angles C4'-P-C4' energy: -15.158
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -14.947
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -205.542655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.542655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.916372 (E_RNA)
where:
Base-Base interactions energy: -134.983
where: short stacking energy: -53.573
Base-Backbone interact. energy: -0.251
local terms energy: -74.682598
where:
bonds (distance) C4'-P energy: -16.822
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -14.377
flat angles P-C4'-P energy: -12.238
tors. eta vs tors. theta energy: -13.215
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -210.468418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.468418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.273856 (E_RNA)
where:
Base-Base interactions energy: -147.244
where: short stacking energy: -65.441
Base-Backbone interact. energy: -0.340
local terms energy: -66.776465
where:
bonds (distance) C4'-P energy: -12.659
bonds (distance) P-C4' energy: -13.513
flat angles C4'-P-C4' energy: -9.908
flat angles P-C4'-P energy: -10.776
tors. eta vs tors. theta energy: -19.921
Dist. restrs. and SS energy: 2.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -201.342798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.342798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.705037 (E_RNA)
where:
Base-Base interactions energy: -142.823
where: short stacking energy: -61.007
Base-Backbone interact. energy: -0.121
local terms energy: -60.159897
where:
bonds (distance) C4'-P energy: -9.781
bonds (distance) P-C4' energy: -14.236
flat angles C4'-P-C4' energy: -17.887
flat angles P-C4'-P energy: -6.783
tors. eta vs tors. theta energy: -11.472
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -186.124135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.124135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.831024 (E_RNA)
where:
Base-Base interactions energy: -125.633
where: short stacking energy: -49.705
Base-Backbone interact. energy: 0.867
local terms energy: -62.064901
where:
bonds (distance) C4'-P energy: -12.782
bonds (distance) P-C4' energy: -16.501
flat angles C4'-P-C4' energy: -12.154
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -10.862
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -187.710599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.710599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.872294 (E_RNA)
where:
Base-Base interactions energy: -130.159
where: short stacking energy: -47.846
Base-Backbone interact. energy: -0.325
local terms energy: -58.257249
where:
bonds (distance) C4'-P energy: -18.251
bonds (distance) P-C4' energy: -16.650
flat angles C4'-P-C4' energy: -2.105
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -9.509
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -158.971991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.971991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.470507 (E_RNA)
where:
Base-Base interactions energy: -112.905
where: short stacking energy: -40.963
Base-Backbone interact. energy: -0.303
local terms energy: -48.263100
where:
bonds (distance) C4'-P energy: -8.393
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -10.286
flat angles P-C4'-P energy: -10.012
tors. eta vs tors. theta energy: -5.670
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -140.349178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.349178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.196951 (E_RNA)
where:
Base-Base interactions energy: -100.839
where: short stacking energy: -38.286
Base-Backbone interact. energy: -0.243
local terms energy: -44.115503
where:
bonds (distance) C4'-P energy: -6.846
bonds (distance) P-C4' energy: -13.282
flat angles C4'-P-C4' energy: -13.028
flat angles P-C4'-P energy: -8.872
tors. eta vs tors. theta energy: -2.087
Dist. restrs. and SS energy: 4.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -225.221392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.221392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.520866 (E_RNA)
where:
Base-Base interactions energy: -146.894
where: short stacking energy: -59.796
Base-Backbone interact. energy: 0.685
local terms energy: -79.312600
where:
bonds (distance) C4'-P energy: -17.060
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -10.904
tors. eta vs tors. theta energy: -16.797
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: 5
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -195.055634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.055634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.167350 (E_RNA)
where:
Base-Base interactions energy: -132.092
where: short stacking energy: -39.941
Base-Backbone interact. energy: -1.041
local terms energy: -65.256202
where:
bonds (distance) C4'-P energy: -13.419
bonds (distance) P-C4' energy: -17.214
flat angles C4'-P-C4' energy: -14.055
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -9.837
Dist. restrs. and SS energy: 3.112 (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: 60
Temperature: 1.028571
Total energy: -203.966443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.966443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.406854 (E_RNA)
where:
Base-Base interactions energy: -126.765
where: short stacking energy: -46.629
Base-Backbone interact. energy: -0.247
local terms energy: -78.822829
where:
bonds (distance) C4'-P energy: -16.421
bonds (distance) P-C4' energy: -16.751
flat angles C4'-P-C4' energy: -15.646
flat angles P-C4'-P energy: -13.489
tors. eta vs tors. theta energy: -16.516
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -208.462704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.462704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.566193 (E_RNA)
where:
Base-Base interactions energy: -145.060
where: short stacking energy: -68.923
Base-Backbone interact. energy: -0.370
local terms energy: -68.524324
where:
bonds (distance) C4'-P energy: -15.196
bonds (distance) P-C4' energy: -13.594
flat angles C4'-P-C4' energy: -10.338
flat angles P-C4'-P energy: -8.582
tors. eta vs tors. theta energy: -20.814
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -188.189948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.189948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.969919 (E_RNA)
where:
Base-Base interactions energy: -123.258
where: short stacking energy: -49.953
Base-Backbone interact. energy: -0.416
local terms energy: -65.720934
where:
bonds (distance) C4'-P energy: -18.529
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -10.533
flat angles P-C4'-P energy: -7.519
tors. eta vs tors. theta energy: -11.677
Dist. restrs. and SS energy: 0.780 (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: 6
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -173.083386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.083386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.768479 (E_RNA)
where:
Base-Base interactions energy: -107.865
where: short stacking energy: -43.297
Base-Backbone interact. energy: 0.280
local terms energy: -67.413510
where:
bonds (distance) C4'-P energy: -15.185
bonds (distance) P-C4' energy: -16.096
flat angles C4'-P-C4' energy: -16.795
flat angles P-C4'-P energy: -8.914
tors. eta vs tors. theta energy: -10.423
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -135.144834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.144834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.892147 (E_RNA)
where:
Base-Base interactions energy: -87.105
where: short stacking energy: -31.822
Base-Backbone interact. energy: -0.337
local terms energy: -55.449593
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -10.381
flat angles P-C4'-P energy: -10.223
tors. eta vs tors. theta energy: -2.786
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: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -114.744480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.744480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.559838 (E_RNA)
where:
Base-Base interactions energy: -73.172
where: short stacking energy: -25.859
Base-Backbone interact. energy: -0.623
local terms energy: -47.591657
where:
bonds (distance) C4'-P energy: -15.912
bonds (distance) P-C4' energy: -13.859
flat angles C4'-P-C4' energy: -12.025
flat angles P-C4'-P energy: 0.026
tors. eta vs tors. theta energy: -5.821
Dist. restrs. and SS energy: 5.815 (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: 8
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -221.526897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.526897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.428152 (E_RNA)
where:
Base-Base interactions energy: -149.215
where: short stacking energy: -59.271
Base-Backbone interact. energy: -0.548
local terms energy: -72.665466
where:
bonds (distance) C4'-P energy: -11.477
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -17.580
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -16.965
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: 2, replica: 7
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -209.920933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.920933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.522723 (E_RNA)
where:
Base-Base interactions energy: -141.511
where: short stacking energy: -54.245
Base-Backbone interact. energy: -0.215
local terms energy: -68.796883
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -15.738
flat angles C4'-P-C4' energy: -16.055
flat angles P-C4'-P energy: -5.101
tors. eta vs tors. theta energy: -15.756
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -197.955214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.955214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.142030 (E_RNA)
where:
Base-Base interactions energy: -127.513
where: short stacking energy: -46.354
Base-Backbone interact. energy: -0.526
local terms energy: -71.102745
where:
bonds (distance) C4'-P energy: -15.404
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -20.529
flat angles P-C4'-P energy: -5.284
tors. eta vs tors. theta energy: -11.173
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -183.726147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.726147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.521497 (E_RNA)
where:
Base-Base interactions energy: -133.189
where: short stacking energy: -51.490
Base-Backbone interact. energy: -0.321
local terms energy: -54.668555
where:
bonds (distance) C4'-P energy: -10.149
bonds (distance) P-C4' energy: -12.694
flat angles C4'-P-C4' energy: -10.801
flat angles P-C4'-P energy: -8.082
tors. eta vs tors. theta energy: -12.942
Dist. restrs. and SS energy: 3.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -192.292136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.292136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.628588 (E_RNA)
where:
Base-Base interactions energy: -128.915
where: short stacking energy: -55.220
Base-Backbone interact. energy: -0.406
local terms energy: -63.925757
where:
bonds (distance) C4'-P energy: -10.016
bonds (distance) P-C4' energy: -17.752
flat angles C4'-P-C4' energy: -13.479
flat angles P-C4'-P energy: -10.716
tors. eta vs tors. theta energy: -11.963
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -177.596344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.596344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.565777 (E_RNA)
where:
Base-Base interactions energy: -118.400
where: short stacking energy: -41.868
Base-Backbone interact. energy: -0.399
local terms energy: -63.233091
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -8.219
flat angles P-C4'-P energy: -11.945
tors. eta vs tors. theta energy: -11.075
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -158.117227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.117227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.480909 (E_RNA)
where:
Base-Base interactions energy: -99.646
where: short stacking energy: -27.260
Base-Backbone interact. energy: 0.309
local terms energy: -64.144362
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -8.062
flat angles P-C4'-P energy: -8.390
tors. eta vs tors. theta energy: -8.641
Dist. restrs. and SS energy: 5.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -160.558723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.558723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.531154 (E_RNA)
where:
Base-Base interactions energy: -107.199
where: short stacking energy: -37.120
Base-Backbone interact. energy: -0.359
local terms energy: -55.782724
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -14.431
flat angles C4'-P-C4' energy: -5.543
flat angles P-C4'-P energy: -7.452
tors. eta vs tors. theta energy: -9.687
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -220.985103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.985103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.009376 (E_RNA)
where:
Base-Base interactions energy: -142.435
where: short stacking energy: -56.176
Base-Backbone interact. energy: -0.330
local terms energy: -78.468420
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -16.329
flat angles C4'-P-C4' energy: -17.314
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -18.977
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -222.783297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.783297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.922998 (E_RNA)
where:
Base-Base interactions energy: -145.436
where: short stacking energy: -64.597
Base-Backbone interact. energy: -0.146
local terms energy: -78.340949
where:
bonds (distance) C4'-P energy: -16.670
bonds (distance) P-C4' energy: -16.859
flat angles C4'-P-C4' energy: -17.437
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -12.633
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: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -191.960703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.960703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.010826 (E_RNA)
where:
Base-Base interactions energy: -123.541
where: short stacking energy: -57.813
Base-Backbone interact. energy: -0.209
local terms energy: -76.260296
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -15.504
flat angles P-C4'-P energy: -7.241
tors. eta vs tors. theta energy: -18.433
Dist. restrs. and SS energy: 8.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -184.380244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.380244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.166068 (E_RNA)
where:
Base-Base interactions energy: -117.493
where: short stacking energy: -41.671
Base-Backbone interact. energy: -0.547
local terms energy: -70.125971
where:
bonds (distance) C4'-P energy: -17.349
bonds (distance) P-C4' energy: -15.776
flat angles C4'-P-C4' energy: -18.493
flat angles P-C4'-P energy: -9.267
tors. eta vs tors. theta energy: -9.240
Dist. restrs. and SS energy: 3.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -198.650909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.650909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.150382 (E_RNA)
where:
Base-Base interactions energy: -141.259
where: short stacking energy: -57.016
Base-Backbone interact. energy: -0.585
local terms energy: -57.425087
where:
bonds (distance) C4'-P energy: -5.864
bonds (distance) P-C4' energy: -14.870
flat angles C4'-P-C4' energy: -13.592
flat angles P-C4'-P energy: -10.431
tors. eta vs tors. theta energy: -12.669
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -167.664476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.664476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.819277 (E_RNA)
where:
Base-Base interactions energy: -110.543
where: short stacking energy: -40.328
Base-Backbone interact. energy: -0.565
local terms energy: -61.083596
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -14.332
flat angles C4'-P-C4' energy: -14.721
flat angles P-C4'-P energy: -7.478
tors. eta vs tors. theta energy: -10.395
Dist. restrs. and SS energy: 3.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -167.549236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.549236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.691242 (E_RNA)
where:
Base-Base interactions energy: -106.805
where: short stacking energy: -33.277
Base-Backbone interact. energy: 4.703
local terms energy: -65.666581
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -16.147
flat angles P-C4'-P energy: -9.219
tors. eta vs tors. theta energy: -7.535
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -148.009696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.009696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.192753 (E_RNA)
where:
Base-Base interactions energy: -106.884
where: short stacking energy: -36.736
Base-Backbone interact. energy: -0.263
local terms energy: -44.045990
where:
bonds (distance) C4'-P energy: -8.580
bonds (distance) P-C4' energy: -13.348
flat angles C4'-P-C4' energy: -4.567
flat angles P-C4'-P energy: -9.291
tors. eta vs tors. theta energy: -8.260
Dist. restrs. and SS energy: 3.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -221.038371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.038371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.215572 (E_RNA)
where:
Base-Base interactions energy: -137.273
where: short stacking energy: -56.638
Base-Backbone interact. energy: -0.403
local terms energy: -83.539574
where:
bonds (distance) C4'-P energy: -16.387
bonds (distance) P-C4' energy: -19.936
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: -18.592
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -219.010663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.010663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.274560 (E_RNA)
where:
Base-Base interactions energy: -145.159
where: short stacking energy: -56.503
Base-Backbone interact. energy: -0.153
local terms energy: -73.962217
where:
bonds (distance) C4'-P energy: -12.144
bonds (distance) P-C4' energy: -16.913
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -16.628
tors. eta vs tors. theta energy: -10.927
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: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -192.027341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.027341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.522408 (E_RNA)
where:
Base-Base interactions energy: -126.530
where: short stacking energy: -59.534
Base-Backbone interact. energy: -0.390
local terms energy: -72.601984
where:
bonds (distance) C4'-P energy: -18.997
bonds (distance) P-C4' energy: -15.261
flat angles C4'-P-C4' energy: -12.361
flat angles P-C4'-P energy: -7.183
tors. eta vs tors. theta energy: -18.801
Dist. restrs. and SS energy: 7.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -195.740395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.740395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.955122 (E_RNA)
where:
Base-Base interactions energy: -130.798
where: short stacking energy: -53.970
Base-Backbone interact. energy: -0.386
local terms energy: -65.986401
where:
bonds (distance) C4'-P energy: -17.419
bonds (distance) P-C4' energy: -14.287
flat angles C4'-P-C4' energy: -13.502
flat angles P-C4'-P energy: -11.212
tors. eta vs tors. theta energy: -9.567
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -183.457272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.457272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.087727 (E_RNA)
where:
Base-Base interactions energy: -129.571
where: short stacking energy: -41.226
Base-Backbone interact. energy: -0.564
local terms energy: -56.953515
where:
bonds (distance) C4'-P energy: -12.097
bonds (distance) P-C4' energy: -9.403
flat angles C4'-P-C4' energy: -13.761
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -9.486
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -179.096281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.096281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.395019 (E_RNA)
where:
Base-Base interactions energy: -124.931
where: short stacking energy: -51.671
Base-Backbone interact. energy: 0.453
local terms energy: -56.521080
where:
bonds (distance) C4'-P energy: -14.974
bonds (distance) P-C4' energy: -14.141
flat angles C4'-P-C4' energy: -11.719
flat angles P-C4'-P energy: -7.755
tors. eta vs tors. theta energy: -7.933
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -171.618466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.618466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.448124 (E_RNA)
where:
Base-Base interactions energy: -107.316
where: short stacking energy: -39.139
Base-Backbone interact. energy: -0.568
local terms energy: -70.590288
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -16.311
flat angles C4'-P-C4' energy: -14.054
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -10.860
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.026 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -127.561014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.561014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.839495 (E_RNA)
where:
Base-Base interactions energy: -82.732
where: short stacking energy: -29.055
Base-Backbone interact. energy: -0.074
local terms energy: -47.034028
where:
bonds (distance) C4'-P energy: -12.389
bonds (distance) P-C4' energy: -13.504
flat angles C4'-P-C4' energy: -5.364
flat angles P-C4'-P energy: -9.389
tors. eta vs tors. theta energy: -6.388
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -226.545898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.545898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.654853 (E_RNA)
where:
Base-Base interactions energy: -146.820
where: short stacking energy: -66.730
Base-Backbone interact. energy: -0.307
local terms energy: -79.528055
where:
bonds (distance) C4'-P energy: -18.530
bonds (distance) P-C4' energy: -21.067
flat angles C4'-P-C4' energy: -14.426
flat angles P-C4'-P energy: -6.606
tors. eta vs tors. theta energy: -18.900
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: 8
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -213.829162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.829162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.891205 (E_RNA)
where:
Base-Base interactions energy: -138.080
where: short stacking energy: -54.008
Base-Backbone interact. energy: -0.767
local terms energy: -75.071843
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -15.321
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -11.258
tors. eta vs tors. theta energy: -18.840
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -216.062805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.062805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.204893 (E_RNA)
where:
Base-Base interactions energy: -143.756
where: short stacking energy: -58.157
Base-Backbone interact. energy: -0.451
local terms energy: -71.997817
where:
bonds (distance) C4'-P energy: -17.539
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -15.346
flat angles P-C4'-P energy: -9.588
tors. eta vs tors. theta energy: -15.204
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -196.047084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.047084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.199365 (E_RNA)
where:
Base-Base interactions energy: -126.326
where: short stacking energy: -57.174
Base-Backbone interact. energy: -0.531
local terms energy: -76.341850
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -17.152
flat angles C4'-P-C4' energy: -13.010
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -15.239
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: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -180.866045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.866045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.275641 (E_RNA)
where:
Base-Base interactions energy: -119.924
where: short stacking energy: -44.132
Base-Backbone interact. energy: -0.259
local terms energy: -61.093094
where:
bonds (distance) C4'-P energy: -15.723
bonds (distance) P-C4' energy: -13.504
flat angles C4'-P-C4' energy: -14.202
flat angles P-C4'-P energy: -5.638
tors. eta vs tors. theta energy: -12.027
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -160.372250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.372250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.447644 (E_RNA)
where:
Base-Base interactions energy: -103.322
where: short stacking energy: -34.684
Base-Backbone interact. energy: 0.083
local terms energy: -61.208434
where:
bonds (distance) C4'-P energy: -16.450
bonds (distance) P-C4' energy: -18.418
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -6.139
tors. eta vs tors. theta energy: -5.850
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -152.946318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.946318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.297423 (E_RNA)
where:
Base-Base interactions energy: -104.372
where: short stacking energy: -32.644
Base-Backbone interact. energy: -0.076
local terms energy: -54.746857
where:
bonds (distance) C4'-P energy: -10.345
bonds (distance) P-C4' energy: -19.189
flat angles C4'-P-C4' energy: -8.936
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: -8.638
Dist. restrs. and SS energy: 4.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -167.367097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.367097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.807000 (E_RNA)
where:
Base-Base interactions energy: -109.084
where: short stacking energy: -39.171
Base-Backbone interact. energy: -0.155
local terms energy: -61.400057
where:
bonds (distance) C4'-P energy: -14.427
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -11.421
flat angles P-C4'-P energy: -10.241
tors. eta vs tors. theta energy: -7.916
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -232.744863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.744863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.745612 (E_RNA)
where:
Base-Base interactions energy: -151.024
where: short stacking energy: -58.538
Base-Backbone interact. energy: -0.266
local terms energy: -81.715929
where:
bonds (distance) C4'-P energy: -19.257
bonds (distance) P-C4' energy: -16.856
flat angles C4'-P-C4' energy: -14.766
flat angles P-C4'-P energy: -11.734
tors. eta vs tors. theta energy: -19.102
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -231.082504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.082504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.177315 (E_RNA)
where:
Base-Base interactions energy: -152.483
where: short stacking energy: -60.561
Base-Backbone interact. energy: -0.273
local terms energy: -78.615273
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -15.013
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -15.895
Dist. restrs. and SS energy: 0.095 (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: 8
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -211.625477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.625477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.348155 (E_RNA)
where:
Base-Base interactions energy: -134.623
where: short stacking energy: -54.150
Base-Backbone interact. energy: -0.759
local terms energy: -77.920908
where:
bonds (distance) C4'-P energy: -14.100
bonds (distance) P-C4' energy: -17.354
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -12.882
tors. eta vs tors. theta energy: -17.717
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -190.511990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.511990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.755626 (E_RNA)
where:
Base-Base interactions energy: -129.328
where: short stacking energy: -54.765
Base-Backbone interact. energy: -0.702
local terms energy: -66.725889
where:
bonds (distance) C4'-P energy: -15.088
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -11.637
flat angles P-C4'-P energy: -6.969
tors. eta vs tors. theta energy: -13.585
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: 5, replica: 4
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -184.767252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.767252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.319177 (E_RNA)
where:
Base-Base interactions energy: -121.781
where: short stacking energy: -50.455
Base-Backbone interact. energy: -0.872
local terms energy: -62.665615
where:
bonds (distance) C4'-P energy: -14.829
bonds (distance) P-C4' energy: -15.468
flat angles C4'-P-C4' energy: -11.842
flat angles P-C4'-P energy: -8.841
tors. eta vs tors. theta energy: -11.686
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -158.919094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.919094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.328187 (E_RNA)
where:
Base-Base interactions energy: -113.400
where: short stacking energy: -48.964
Base-Backbone interact. energy: 0.217
local terms energy: -49.145032
where:
bonds (distance) C4'-P energy: -8.408
bonds (distance) P-C4' energy: -13.103
flat angles C4'-P-C4' energy: -12.036
flat angles P-C4'-P energy: -8.427
tors. eta vs tors. theta energy: -7.170
Dist. restrs. and SS energy: 3.409 (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: 5
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -156.722911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.722911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.395417 (E_RNA)
where:
Base-Base interactions energy: -103.380
where: short stacking energy: -42.919
Base-Backbone interact. energy: -0.559
local terms energy: -60.456056
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -10.456
flat angles P-C4'-P energy: -10.023
tors. eta vs tors. theta energy: -6.985
Dist. restrs. and SS energy: 7.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -161.926262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.926262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.443817 (E_RNA)
where:
Base-Base interactions energy: -117.502
where: short stacking energy: -37.566
Base-Backbone interact. energy: -0.328
local terms energy: -44.898844
where:
bonds (distance) C4'-P energy: -5.957
bonds (distance) P-C4' energy: -17.378
flat angles C4'-P-C4' energy: -10.673
flat angles P-C4'-P energy: -7.081
tors. eta vs tors. theta energy: -3.810
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -225.560525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.560525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.142543 (E_RNA)
where:
Base-Base interactions energy: -147.007
where: short stacking energy: -59.778
Base-Backbone interact. energy: -0.733
local terms energy: -78.547306
where:
bonds (distance) C4'-P energy: -16.440
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -17.855
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -12.201
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -228.030760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.030760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.788160 (E_RNA)
where:
Base-Base interactions energy: -150.334
where: short stacking energy: -65.161
Base-Backbone interact. energy: 0.022
local terms energy: -78.555878
where:
bonds (distance) C4'-P energy: -17.933
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -15.866
flat angles P-C4'-P energy: -8.340
tors. eta vs tors. theta energy: -18.272
Dist. restrs. and SS energy: 0.757 (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: 66
Temperature: 1.028571
Total energy: -196.430803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.430803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.256131 (E_RNA)
where:
Base-Base interactions energy: -125.677
where: short stacking energy: -50.412
Base-Backbone interact. energy: -0.022
local terms energy: -71.556662
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -12.152
flat angles P-C4'-P energy: -10.145
tors. eta vs tors. theta energy: -14.318
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -188.627336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.627336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.808248 (E_RNA)
where:
Base-Base interactions energy: -130.862
where: short stacking energy: -58.461
Base-Backbone interact. energy: 2.157
local terms energy: -66.116773
where:
bonds (distance) C4'-P energy: -16.687
bonds (distance) P-C4' energy: -12.237
flat angles C4'-P-C4' energy: -16.086
flat angles P-C4'-P energy: -5.908
tors. eta vs tors. theta energy: -15.199
Dist. restrs. and SS energy: 5.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -154.494555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.494555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.249997 (E_RNA)
where:
Base-Base interactions energy: -102.608
where: short stacking energy: -38.875
Base-Backbone interact. energy: -1.789
local terms energy: -56.852848
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -16.320
flat angles C4'-P-C4' energy: -13.735
flat angles P-C4'-P energy: -6.465
tors. eta vs tors. theta energy: -7.124
Dist. restrs. and SS energy: 6.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -171.607851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.607851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.012024 (E_RNA)
where:
Base-Base interactions energy: -116.158
where: short stacking energy: -40.151
Base-Backbone interact. energy: 0.511
local terms energy: -57.364624
where:
bonds (distance) C4'-P energy: -12.777
bonds (distance) P-C4' energy: -9.816
flat angles C4'-P-C4' energy: -11.679
flat angles P-C4'-P energy: -11.160
tors. eta vs tors. theta energy: -11.933
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: 7, replica: 1
=====================================
Write number: 66
Temperature: 1.285714
Total energy: -175.277859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.277859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.080798 (E_RNA)
where:
Base-Base interactions energy: -114.897
where: short stacking energy: -44.630
Base-Backbone interact. energy: -0.239
local terms energy: -61.944491
where:
bonds (distance) C4'-P energy: -13.330
bonds (distance) P-C4' energy: -14.570
flat angles C4'-P-C4' energy: -11.706
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -12.084
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -142.573154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.573154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.521322 (E_RNA)
where:
Base-Base interactions energy: -89.357
where: short stacking energy: -22.727
Base-Backbone interact. energy: -0.958
local terms energy: -59.205988
where:
bonds (distance) C4'-P energy: -15.463
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -12.855
flat angles P-C4'-P energy: -4.796
tors. eta vs tors. theta energy: -6.635
Dist. restrs. and SS energy: 6.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -215.523595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.523595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.392168 (E_RNA)
where:
Base-Base interactions energy: -143.335
where: short stacking energy: -61.688
Base-Backbone interact. energy: -0.306
local terms energy: -72.752120
where:
bonds (distance) C4'-P energy: -16.679
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -12.725
flat angles P-C4'-P energy: -12.103
tors. eta vs tors. theta energy: -16.083
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -229.082919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.082919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.423149 (E_RNA)
where:
Base-Base interactions energy: -149.969
where: short stacking energy: -66.865
Base-Backbone interact. energy: 0.714
local terms energy: -80.856118
where:
bonds (distance) C4'-P energy: -16.296
bonds (distance) P-C4' energy: -17.919
flat angles C4'-P-C4' energy: -17.608
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -16.884
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -203.177438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.177438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.705388 (E_RNA)
where:
Base-Base interactions energy: -132.560
where: short stacking energy: -51.488
Base-Backbone interact. energy: 0.128
local terms energy: -71.273420
where:
bonds (distance) C4'-P energy: -11.114
bonds (distance) P-C4' energy: -16.734
flat angles C4'-P-C4' energy: -17.760
flat angles P-C4'-P energy: -11.896
tors. eta vs tors. theta energy: -13.770
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: 4, replica: 2
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -187.431639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.431639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.508224 (E_RNA)
where:
Base-Base interactions energy: -124.934
where: short stacking energy: -65.148
Base-Backbone interact. energy: -0.512
local terms energy: -67.668487
where:
bonds (distance) C4'-P energy: -10.799
bonds (distance) P-C4' energy: -14.515
flat angles C4'-P-C4' energy: -11.441
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -18.066
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -148.700308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.700308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.881649 (E_RNA)
where:
Base-Base interactions energy: -100.628
where: short stacking energy: -31.063
Base-Backbone interact. energy: 1.333
local terms energy: -54.586509
where:
bonds (distance) C4'-P energy: -10.874
bonds (distance) P-C4' energy: -19.752
flat angles C4'-P-C4' energy: -8.636
flat angles P-C4'-P energy: -9.066
tors. eta vs tors. theta energy: -6.259
Dist. restrs. and SS energy: 5.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -182.404354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.404354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.915842 (E_RNA)
where:
Base-Base interactions energy: -114.595
where: short stacking energy: -37.237
Base-Backbone interact. energy: -0.460
local terms energy: -67.860435
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -15.704
flat angles P-C4'-P energy: -8.751
tors. eta vs tors. theta energy: -12.283
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: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -156.914434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.914434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.562760 (E_RNA)
where:
Base-Base interactions energy: -104.014
where: short stacking energy: -43.711
Base-Backbone interact. energy: -0.307
local terms energy: -56.241636
where:
bonds (distance) C4'-P energy: -12.998
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -8.815
flat angles P-C4'-P energy: -8.234
tors. eta vs tors. theta energy: -9.391
Dist. restrs. and SS energy: 3.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -155.839043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.839043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.684291 (E_RNA)
where:
Base-Base interactions energy: -105.551
where: short stacking energy: -36.094
Base-Backbone interact. energy: -0.380
local terms energy: -53.753082
where:
bonds (distance) C4'-P energy: -9.394
bonds (distance) P-C4' energy: -9.762
flat angles C4'-P-C4' energy: -17.563
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: -6.671
Dist. restrs. and SS energy: 3.845 (S_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: -239.522165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.522165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.763697 (E_RNA)
where:
Base-Base interactions energy: -158.400
where: short stacking energy: -71.785
Base-Backbone interact. energy: -0.249
local terms energy: -83.901991
where:
bonds (distance) C4'-P energy: -14.978
bonds (distance) P-C4' energy: -15.772
flat angles C4'-P-C4' energy: -19.828
flat angles P-C4'-P energy: -9.733
tors. eta vs tors. theta energy: -23.592
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -223.243506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.243506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.285776 (E_RNA)
where:
Base-Base interactions energy: -146.524
where: short stacking energy: -63.215
Base-Backbone interact. energy: -0.415
local terms energy: -76.417179
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -10.402
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -19.657
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -216.768774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.768774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.661548 (E_RNA)
where:
Base-Base interactions energy: -143.160
where: short stacking energy: -59.416
Base-Backbone interact. energy: -0.646
local terms energy: -73.855956
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -13.813
flat angles C4'-P-C4' energy: -16.734
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -13.565
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -190.281091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.281091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.212820 (E_RNA)
where:
Base-Base interactions energy: -127.551
where: short stacking energy: -53.984
Base-Backbone interact. energy: -0.666
local terms energy: -66.288761
where:
bonds (distance) C4'-P energy: -12.352
bonds (distance) P-C4' energy: -16.359
flat angles C4'-P-C4' energy: -12.811
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -12.298
Dist. restrs. and SS energy: 3.932 (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: 4
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -193.898334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.898334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.110298 (E_RNA)
where:
Base-Base interactions energy: -123.043
where: short stacking energy: -49.258
Base-Backbone interact. energy: -0.413
local terms energy: -70.654091
where:
bonds (distance) C4'-P energy: -17.217
bonds (distance) P-C4' energy: -14.779
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -10.099
tors. eta vs tors. theta energy: -11.682
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: 6, replica: 6
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -145.929032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.929032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.121062 (E_RNA)
where:
Base-Base interactions energy: -89.532
where: short stacking energy: -39.978
Base-Backbone interact. energy: -0.401
local terms energy: -64.187948
where:
bonds (distance) C4'-P energy: -19.734
bonds (distance) P-C4' energy: -12.371
flat angles C4'-P-C4' energy: -15.556
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -6.747
Dist. restrs. and SS energy: 8.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -144.434356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.434356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.366393 (E_RNA)
where:
Base-Base interactions energy: -98.868
where: short stacking energy: -27.146
Base-Backbone interact. energy: -1.035
local terms energy: -50.463479
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -9.676
flat angles P-C4'-P energy: -7.591
tors. eta vs tors. theta energy: -2.193
Dist. restrs. and SS energy: 5.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -178.170502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.170502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.020430 (E_RNA)
where:
Base-Base interactions energy: -110.582
where: short stacking energy: -40.755
Base-Backbone interact. energy: -0.302
local terms energy: -71.381711
where:
bonds (distance) C4'-P energy: -15.436
bonds (distance) P-C4' energy: -16.676
flat angles C4'-P-C4' energy: -14.402
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -13.692
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -231.971195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.971195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.676941 (E_RNA)
where:
Base-Base interactions energy: -147.419
where: short stacking energy: -68.472
Base-Backbone interact. energy: -0.360
local terms energy: -87.868993
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -19.001
flat angles P-C4'-P energy: -11.274
tors. eta vs tors. theta energy: -21.245
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -213.596836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.596836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.970682 (E_RNA)
where:
Base-Base interactions energy: -141.448
where: short stacking energy: -59.884
Base-Backbone interact. energy: -0.398
local terms energy: -72.124153
where:
bonds (distance) C4'-P energy: -17.134
bonds (distance) P-C4' energy: -11.469
flat angles C4'-P-C4' energy: -16.953
flat angles P-C4'-P energy: -13.393
tors. eta vs tors. theta energy: -13.176
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: 3, replica: 3
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -223.373998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.373998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.833160 (E_RNA)
where:
Base-Base interactions energy: -151.507
where: short stacking energy: -66.715
Base-Backbone interact. energy: -0.505
local terms energy: -71.821172
where:
bonds (distance) C4'-P energy: -10.799
bonds (distance) P-C4' energy: -14.386
flat angles C4'-P-C4' energy: -14.057
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -21.084
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: 4
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -187.607432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.607432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.967787 (E_RNA)
where:
Base-Base interactions energy: -124.497
where: short stacking energy: -47.766
Base-Backbone interact. energy: -0.718
local terms energy: -62.753010
where:
bonds (distance) C4'-P energy: -12.443
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -13.513
flat angles P-C4'-P energy: -9.889
tors. eta vs tors. theta energy: -8.850
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: 5, replica: 2
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -176.023307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.023307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.903531 (E_RNA)
where:
Base-Base interactions energy: -116.191
where: short stacking energy: -47.019
Base-Backbone interact. energy: -0.784
local terms energy: -63.893018
where:
bonds (distance) C4'-P energy: -14.397
bonds (distance) P-C4' energy: -18.553
flat angles C4'-P-C4' energy: -13.181
flat angles P-C4'-P energy: -9.163
tors. eta vs tors. theta energy: -8.600
Dist. restrs. and SS energy: 3.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -156.845151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.845151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.737937 (E_RNA)
where:
Base-Base interactions energy: -103.411
where: short stacking energy: -37.558
Base-Backbone interact. energy: 0.275
local terms energy: -55.602250
where:
bonds (distance) C4'-P energy: -12.552
bonds (distance) P-C4' energy: -9.821
flat angles C4'-P-C4' energy: -15.167
flat angles P-C4'-P energy: -13.146
tors. eta vs tors. theta energy: -4.916
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -115.009079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.009079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.596052 (E_RNA)
where:
Base-Base interactions energy: -72.602
where: short stacking energy: -23.198
Base-Backbone interact. energy: -0.322
local terms energy: -51.671780
where:
bonds (distance) C4'-P energy: -10.597
bonds (distance) P-C4' energy: -18.034
flat angles C4'-P-C4' energy: -11.730
flat angles P-C4'-P energy: -10.628
tors. eta vs tors. theta energy: -0.683
Dist. restrs. and SS energy: 9.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -174.209632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.209632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.293281 (E_RNA)
where:
Base-Base interactions energy: -121.579
where: short stacking energy: -48.860
Base-Backbone interact. energy: 1.272
local terms energy: -54.986211
where:
bonds (distance) C4'-P energy: -10.149
bonds (distance) P-C4' energy: -13.762
flat angles C4'-P-C4' energy: -13.325
flat angles P-C4'-P energy: -6.486
tors. eta vs tors. theta energy: -11.264
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: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -225.281555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.281555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.319127 (E_RNA)
where:
Base-Base interactions energy: -149.483
where: short stacking energy: -61.813
Base-Backbone interact. energy: -0.384
local terms energy: -75.452450
where:
bonds (distance) C4'-P energy: -15.623
bonds (distance) P-C4' energy: -17.771
flat angles C4'-P-C4' energy: -18.637
flat angles P-C4'-P energy: -10.093
tors. eta vs tors. theta energy: -13.328
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: 7
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -223.242104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.242104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.303240 (E_RNA)
where:
Base-Base interactions energy: -143.336
where: short stacking energy: -55.800
Base-Backbone interact. energy: -0.350
local terms energy: -79.617188
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -14.663
flat angles C4'-P-C4' energy: -18.967
flat angles P-C4'-P energy: -12.172
tors. eta vs tors. theta energy: -17.713
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: 3, replica: 4
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -199.458207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.458207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.548787 (E_RNA)
where:
Base-Base interactions energy: -131.468
where: short stacking energy: -46.047
Base-Backbone interact. energy: -0.445
local terms energy: -68.304491
where:
bonds (distance) C4'-P energy: -16.864
bonds (distance) P-C4' energy: -12.551
flat angles C4'-P-C4' energy: -15.046
flat angles P-C4'-P energy: -13.795
tors. eta vs tors. theta energy: -10.049
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -213.414725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.414725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.555599 (E_RNA)
where:
Base-Base interactions energy: -140.459
where: short stacking energy: -56.741
Base-Backbone interact. energy: -0.437
local terms energy: -72.658838
where:
bonds (distance) C4'-P energy: -11.710
bonds (distance) P-C4' energy: -18.968
flat angles C4'-P-C4' energy: -12.036
flat angles P-C4'-P energy: -10.351
tors. eta vs tors. theta energy: -19.595
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: 70
Temperature: 1.157143
Total energy: -191.606197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.606197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.173922 (E_RNA)
where:
Base-Base interactions energy: -132.634
where: short stacking energy: -54.245
Base-Backbone interact. energy: 2.237
local terms energy: -64.212538
where:
bonds (distance) C4'-P energy: -10.137
bonds (distance) P-C4' energy: -13.509
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -7.684
tors. eta vs tors. theta energy: -16.396
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -166.373757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.373757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.638997 (E_RNA)
where:
Base-Base interactions energy: -110.085
where: short stacking energy: -44.059
Base-Backbone interact. energy: -0.410
local terms energy: -59.143638
where:
bonds (distance) C4'-P energy: -11.400
bonds (distance) P-C4' energy: -16.502
flat angles C4'-P-C4' energy: -17.320
flat angles P-C4'-P energy: -7.463
tors. eta vs tors. theta energy: -6.459
Dist. restrs. and SS energy: 3.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -168.748547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.868637 (E_RNA)
where:
Base-Base interactions energy: -117.264
where: short stacking energy: -38.596
Base-Backbone interact. energy: -0.102
local terms energy: -51.502314
where:
bonds (distance) C4'-P energy: -13.017
bonds (distance) P-C4' energy: -15.355
flat angles C4'-P-C4' energy: -12.735
flat angles P-C4'-P energy: -1.175
tors. eta vs tors. theta energy: -9.220
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: 8, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -123.470912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.470912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.754345 (E_RNA)
where:
Base-Base interactions energy: -89.539
where: short stacking energy: -27.358
Base-Backbone interact. energy: 0.238
local terms energy: -37.452980
where:
bonds (distance) C4'-P energy: -10.786
bonds (distance) P-C4' energy: -15.091
flat angles C4'-P-C4' energy: -2.225
flat angles P-C4'-P energy: -8.046
tors. eta vs tors. theta energy: -1.305
Dist. restrs. and SS energy: 3.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -224.697688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.697688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.997474 (E_RNA)
where:
Base-Base interactions energy: -148.165
where: short stacking energy: -60.760
Base-Backbone interact. energy: -0.496
local terms energy: -76.336785
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -16.810
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -12.262
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -233.034201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.034201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.156972 (E_RNA)
where:
Base-Base interactions energy: -146.895
where: short stacking energy: -67.789
Base-Backbone interact. energy: -0.467
local terms energy: -85.795353
where:
bonds (distance) C4'-P energy: -18.933
bonds (distance) P-C4' energy: -17.244
flat angles C4'-P-C4' energy: -15.892
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -19.302
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: 71
Temperature: 1.028571
Total energy: -200.152087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.152087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.847595 (E_RNA)
where:
Base-Base interactions energy: -134.272
where: short stacking energy: -53.794
Base-Backbone interact. energy: -0.728
local terms energy: -65.847556
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -13.384
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -12.847
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: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -212.985058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.985058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.160540 (E_RNA)
where:
Base-Base interactions energy: -147.889
where: short stacking energy: -60.820
Base-Backbone interact. energy: -0.231
local terms energy: -65.040047
where:
bonds (distance) C4'-P energy: -14.522
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -11.159
flat angles P-C4'-P energy: -6.498
tors. eta vs tors. theta energy: -14.407
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: 2
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -187.042189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.042189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.293191 (E_RNA)
where:
Base-Base interactions energy: -124.186
where: short stacking energy: -54.932
Base-Backbone interact. energy: -0.477
local terms energy: -66.577771
where:
bonds (distance) C4'-P energy: -10.054
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -15.839
flat angles P-C4'-P energy: -8.210
tors. eta vs tors. theta energy: -13.618
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -182.140629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.140629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.601997 (E_RNA)
where:
Base-Base interactions energy: -116.376
where: short stacking energy: -40.394
Base-Backbone interact. energy: -0.388
local terms energy: -66.838020
where:
bonds (distance) C4'-P energy: -14.547
bonds (distance) P-C4' energy: -16.561
flat angles C4'-P-C4' energy: -13.323
flat angles P-C4'-P energy: -11.541
tors. eta vs tors. theta energy: -10.866
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -158.508499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.508499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.535845 (E_RNA)
where:
Base-Base interactions energy: -101.846
where: short stacking energy: -41.432
Base-Backbone interact. energy: 0.136
local terms energy: -59.826269
where:
bonds (distance) C4'-P energy: -14.911
bonds (distance) P-C4' energy: -15.293
flat angles C4'-P-C4' energy: -10.735
flat angles P-C4'-P energy: -12.081
tors. eta vs tors. theta energy: -6.806
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: 8, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -139.689314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.689314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.620014 (E_RNA)
where:
Base-Base interactions energy: -96.635
where: short stacking energy: -38.865
Base-Backbone interact. energy: -0.263
local terms energy: -50.073167
where:
bonds (distance) C4'-P energy: -13.045
bonds (distance) P-C4' energy: -14.235
flat angles C4'-P-C4' energy: -6.679
flat angles P-C4'-P energy: -4.446
tors. eta vs tors. theta energy: -11.667
Dist. restrs. and SS energy: 6.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -237.661192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.661192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.959193 (E_RNA)
where:
Base-Base interactions energy: -152.097
where: short stacking energy: -67.305
Base-Backbone interact. energy: -0.436
local terms energy: -85.426541
where:
bonds (distance) C4'-P energy: -20.553
bonds (distance) P-C4' energy: -18.728
flat angles C4'-P-C4' energy: -16.604
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -19.549
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: 2, replica: 8
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -223.018043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.018043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.588165 (E_RNA)
where:
Base-Base interactions energy: -143.078
where: short stacking energy: -59.993
Base-Backbone interact. energy: -0.466
local terms energy: -80.044647
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -19.171
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -13.072
tors. eta vs tors. theta energy: -16.198
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -221.416396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.416396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.554112 (E_RNA)
where:
Base-Base interactions energy: -142.139
where: short stacking energy: -56.199
Base-Backbone interact. energy: -0.314
local terms energy: -79.101029
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -16.506
flat angles C4'-P-C4' energy: -18.105
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -16.071
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -195.475195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.475195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.083840 (E_RNA)
where:
Base-Base interactions energy: -129.218
where: short stacking energy: -51.379
Base-Backbone interact. energy: -0.357
local terms energy: -67.508762
where:
bonds (distance) C4'-P energy: -16.751
bonds (distance) P-C4' energy: -13.792
flat angles C4'-P-C4' energy: -15.692
flat angles P-C4'-P energy: -8.078
tors. eta vs tors. theta energy: -13.197
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -195.949868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.949868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.364170 (E_RNA)
where:
Base-Base interactions energy: -121.685
where: short stacking energy: -54.755
Base-Backbone interact. energy: -0.289
local terms energy: -74.422931
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -15.076
flat angles P-C4'-P energy: -7.749
tors. eta vs tors. theta energy: -17.594
Dist. restrs. and SS energy: 0.414 (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: 2
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -153.467875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.467875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.772321 (E_RNA)
where:
Base-Base interactions energy: -102.184
where: short stacking energy: -32.724
Base-Backbone interact. energy: -0.481
local terms energy: -55.591253
where:
bonds (distance) C4'-P energy: -15.316
bonds (distance) P-C4' energy: -13.915
flat angles C4'-P-C4' energy: -14.356
flat angles P-C4'-P energy: -8.083
tors. eta vs tors. theta energy: -3.921
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -133.997645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.997645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.678098 (E_RNA)
where:
Base-Base interactions energy: -92.093
where: short stacking energy: -38.112
Base-Backbone interact. energy: -0.251
local terms energy: -53.334179
where:
bonds (distance) C4'-P energy: -12.885
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -9.411
flat angles P-C4'-P energy: -5.523
tors. eta vs tors. theta energy: -6.754
Dist. restrs. and SS energy: 11.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -165.452829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.452829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.068606 (E_RNA)
where:
Base-Base interactions energy: -112.836
where: short stacking energy: -45.204
Base-Backbone interact. energy: -0.444
local terms energy: -53.040873
where:
bonds (distance) C4'-P energy: -15.470
bonds (distance) P-C4' energy: -13.560
flat angles C4'-P-C4' energy: -8.590
flat angles P-C4'-P energy: -9.522
tors. eta vs tors. theta energy: -5.898
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -232.926506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.063173 (E_RNA)
where:
Base-Base interactions energy: -150.478
where: short stacking energy: -69.954
Base-Backbone interact. energy: -0.423
local terms energy: -82.222979
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -14.452
flat angles C4'-P-C4' energy: -16.260
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -20.872
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -227.192766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.192766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.271734 (E_RNA)
where:
Base-Base interactions energy: -149.836
where: short stacking energy: -65.933
Base-Backbone interact. energy: -0.305
local terms energy: -77.130733
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -16.027
flat angles C4'-P-C4' energy: -15.576
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -16.811
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -210.559840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.559840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.055044 (E_RNA)
where:
Base-Base interactions energy: -137.625
where: short stacking energy: -50.755
Base-Backbone interact. energy: -0.157
local terms energy: -73.273473
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -14.131
flat angles P-C4'-P energy: -11.133
tors. eta vs tors. theta energy: -14.218
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -200.936057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.936057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.910542 (E_RNA)
where:
Base-Base interactions energy: -135.714
where: short stacking energy: -56.784
Base-Backbone interact. energy: -0.413
local terms energy: -65.783965
where:
bonds (distance) C4'-P energy: -15.961
bonds (distance) P-C4' energy: -13.836
flat angles C4'-P-C4' energy: -14.194
flat angles P-C4'-P energy: -9.816
tors. eta vs tors. theta energy: -11.976
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -193.036154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.036154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.543973 (E_RNA)
where:
Base-Base interactions energy: -130.920
where: short stacking energy: -52.471
Base-Backbone interact. energy: -0.395
local terms energy: -62.228505
where:
bonds (distance) C4'-P energy: -12.310
bonds (distance) P-C4' energy: -12.015
flat angles C4'-P-C4' energy: -13.749
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -12.726
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -166.260385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.260385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.131954 (E_RNA)
where:
Base-Base interactions energy: -104.136
where: short stacking energy: -42.728
Base-Backbone interact. energy: -0.096
local terms energy: -64.900064
where:
bonds (distance) C4'-P energy: -12.029
bonds (distance) P-C4' energy: -9.400
flat angles C4'-P-C4' energy: -19.800
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -12.087
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -145.481602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.481602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.962091 (E_RNA)
where:
Base-Base interactions energy: -100.445
where: short stacking energy: -36.358
Base-Backbone interact. energy: -0.144
local terms energy: -54.373041
where:
bonds (distance) C4'-P energy: -12.737
bonds (distance) P-C4' energy: -10.559
flat angles C4'-P-C4' energy: -16.131
flat angles P-C4'-P energy: -7.541
tors. eta vs tors. theta energy: -7.405
Dist. restrs. and SS energy: 9.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -139.870473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.870473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.208612 (E_RNA)
where:
Base-Base interactions energy: -106.891
where: short stacking energy: -33.794
Base-Backbone interact. energy: -0.342
local terms energy: -34.310126
where:
bonds (distance) C4'-P energy: -10.092
bonds (distance) P-C4' energy: -14.313
flat angles C4'-P-C4' energy: -5.945
flat angles P-C4'-P energy: -4.386
tors. eta vs tors. theta energy: 0.426
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -234.751177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.751177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.227348 (E_RNA)
where:
Base-Base interactions energy: -151.552
where: short stacking energy: -63.303
Base-Backbone interact. energy: -0.390
local terms energy: -83.284980
where:
bonds (distance) C4'-P energy: -16.793
bonds (distance) P-C4' energy: -17.998
flat angles C4'-P-C4' energy: -18.950
flat angles P-C4'-P energy: -10.958
tors. eta vs tors. theta energy: -18.587
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -231.898631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.898631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.066751 (E_RNA)
where:
Base-Base interactions energy: -157.916
where: short stacking energy: -70.053
Base-Backbone interact. energy: -0.306
local terms energy: -74.201423
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -13.596
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -7.235
tors. eta vs tors. theta energy: -19.727
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -212.383312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.383312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.516678 (E_RNA)
where:
Base-Base interactions energy: -139.807
where: short stacking energy: -55.202
Base-Backbone interact. energy: -0.235
local terms energy: -72.474749
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -20.186
flat angles C4'-P-C4' energy: -10.395
flat angles P-C4'-P energy: -10.303
tors. eta vs tors. theta energy: -16.258
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 74
Temperature: 1.092857
Total energy: -209.763767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.763767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.064765 (E_RNA)
where:
Base-Base interactions energy: -132.157
where: short stacking energy: -57.665
Base-Backbone interact. energy: -0.477
local terms energy: -77.430613
where:
bonds (distance) C4'-P energy: -17.494
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -18.286
flat angles P-C4'-P energy: -8.923
tors. eta vs tors. theta energy: -14.918
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -206.359893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.359893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.150149 (E_RNA)
where:
Base-Base interactions energy: -135.471
where: short stacking energy: -56.011
Base-Backbone interact. energy: -0.424
local terms energy: -71.460047
where:
bonds (distance) C4'-P energy: -15.272
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -14.449
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -11.382
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -183.876709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.876709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.740393 (E_RNA)
where:
Base-Base interactions energy: -119.725
where: short stacking energy: -53.987
Base-Backbone interact. energy: 2.068
local terms energy: -71.082680
where:
bonds (distance) C4'-P energy: -19.265
bonds (distance) P-C4' energy: -13.774
flat angles C4'-P-C4' energy: -16.991
flat angles P-C4'-P energy: -4.276
tors. eta vs tors. theta energy: -16.777
Dist. restrs. and SS energy: 4.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -136.291120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.291120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.288952 (E_RNA)
where:
Base-Base interactions energy: -106.845
where: short stacking energy: -43.447
Base-Backbone interact. energy: -0.420
local terms energy: -35.024336
where:
bonds (distance) C4'-P energy: -10.766
bonds (distance) P-C4' energy: -8.916
flat angles C4'-P-C4' energy: -7.824
flat angles P-C4'-P energy: -0.961
tors. eta vs tors. theta energy: -6.557
Dist. restrs. and SS energy: 5.998 (S_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: 74
Temperature: 1.350000
Total energy: -143.590052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.590052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.433487 (E_RNA)
where:
Base-Base interactions energy: -100.201
where: short stacking energy: -41.423
Base-Backbone interact. energy: 0.357
local terms energy: -49.157700
where:
bonds (distance) C4'-P energy: -9.693
bonds (distance) P-C4' energy: -18.168
flat angles C4'-P-C4' energy: -9.564
flat angles P-C4'-P energy: -8.791
tors. eta vs tors. theta energy: -2.942
Dist. restrs. and SS energy: 4.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -234.436849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.436849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.634205 (E_RNA)
where:
Base-Base interactions energy: -154.658
where: short stacking energy: -67.468
Base-Backbone interact. energy: 0.281
local terms energy: -80.257591
where:
bonds (distance) C4'-P energy: -17.114
bonds (distance) P-C4' energy: -20.107
flat angles C4'-P-C4' energy: -14.100
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -16.971
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -230.252820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.252820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.472219 (E_RNA)
where:
Base-Base interactions energy: -153.949
where: short stacking energy: -68.066
Base-Backbone interact. energy: -0.230
local terms energy: -76.293056
where:
bonds (distance) C4'-P energy: -11.660
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -20.266
flat angles P-C4'-P energy: -10.401
tors. eta vs tors. theta energy: -15.815
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -209.589809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.814779 (E_RNA)
where:
Base-Base interactions energy: -138.521
where: short stacking energy: -53.935
Base-Backbone interact. energy: -0.217
local terms energy: -71.194144
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -14.142
flat angles C4'-P-C4' energy: -14.519
flat angles P-C4'-P energy: -11.157
tors. eta vs tors. theta energy: -16.768
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -201.644686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.644686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.833069 (E_RNA)
where:
Base-Base interactions energy: -131.941
where: short stacking energy: -50.208
Base-Backbone interact. energy: 0.036
local terms energy: -70.927891
where:
bonds (distance) C4'-P energy: -14.752
bonds (distance) P-C4' energy: -19.771
flat angles C4'-P-C4' energy: -13.306
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -9.284
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: 8
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -187.650029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.650029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.998108 (E_RNA)
where:
Base-Base interactions energy: -119.451
where: short stacking energy: -44.216
Base-Backbone interact. energy: -0.708
local terms energy: -67.839279
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -16.261
flat angles C4'-P-C4' energy: -14.730
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -10.253
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -179.638169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.638169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.935085 (E_RNA)
where:
Base-Base interactions energy: -116.476
where: short stacking energy: -47.612
Base-Backbone interact. energy: -0.147
local terms energy: -66.312187
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -10.697
flat angles C4'-P-C4' energy: -12.804
flat angles P-C4'-P energy: -13.594
tors. eta vs tors. theta energy: -15.318
Dist. restrs. and SS energy: 3.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -138.515498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.515498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.766944 (E_RNA)
where:
Base-Base interactions energy: -98.261
where: short stacking energy: -29.238
Base-Backbone interact. energy: 1.936
local terms energy: -50.441613
where:
bonds (distance) C4'-P energy: -13.374
bonds (distance) P-C4' energy: -15.258
flat angles C4'-P-C4' energy: -8.409
flat angles P-C4'-P energy: -9.571
tors. eta vs tors. theta energy: -3.830
Dist. restrs. and SS energy: 8.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -149.798029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.798029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.999627 (E_RNA)
where:
Base-Base interactions energy: -109.653
where: short stacking energy: -37.569
Base-Backbone interact. energy: -1.263
local terms energy: -45.084091
where:
bonds (distance) C4'-P energy: -9.363
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -9.240
flat angles P-C4'-P energy: -5.622
tors. eta vs tors. theta energy: -6.237
Dist. restrs. and SS energy: 6.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -229.577030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.577030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.760668 (E_RNA)
where:
Base-Base interactions energy: -149.177
where: short stacking energy: -60.087
Base-Backbone interact. energy: 0.402
local terms energy: -80.985388
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -16.912
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -17.505
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -221.911080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.911080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.092164 (E_RNA)
where:
Base-Base interactions energy: -141.576
where: short stacking energy: -57.421
Base-Backbone interact. energy: -0.089
local terms energy: -81.619190
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -17.282
flat angles P-C4'-P energy: -11.939
tors. eta vs tors. theta energy: -16.278
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -204.679148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.679148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.089608 (E_RNA)
where:
Base-Base interactions energy: -133.816
where: short stacking energy: -55.554
Base-Backbone interact. energy: -0.368
local terms energy: -71.628559
where:
bonds (distance) C4'-P energy: -14.534
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -14.874
flat angles P-C4'-P energy: -12.187
tors. eta vs tors. theta energy: -11.081
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -207.497278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.497278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.921376 (E_RNA)
where:
Base-Base interactions energy: -135.801
where: short stacking energy: -56.735
Base-Backbone interact. energy: 0.027
local terms energy: -72.408013
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -20.164
flat angles C4'-P-C4' energy: -15.733
flat angles P-C4'-P energy: -8.190
tors. eta vs tors. theta energy: -14.269
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -195.431656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.431656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.613841 (E_RNA)
where:
Base-Base interactions energy: -132.059
where: short stacking energy: -46.978
Base-Backbone interact. energy: -0.243
local terms energy: -63.311891
where:
bonds (distance) C4'-P energy: -13.085
bonds (distance) P-C4' energy: -15.696
flat angles C4'-P-C4' energy: -15.781
flat angles P-C4'-P energy: -8.419
tors. eta vs tors. theta energy: -10.332
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -175.247695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.669986 (E_RNA)
where:
Base-Base interactions energy: -110.375
where: short stacking energy: -49.400
Base-Backbone interact. energy: -0.124
local terms energy: -67.171000
where:
bonds (distance) C4'-P energy: -13.155
bonds (distance) P-C4' energy: -17.710
flat angles C4'-P-C4' energy: -13.781
flat angles P-C4'-P energy: -12.262
tors. eta vs tors. theta energy: -10.263
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -167.462012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.462012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.789587 (E_RNA)
where:
Base-Base interactions energy: -115.641
where: short stacking energy: -40.331
Base-Backbone interact. energy: -0.983
local terms energy: -54.165425
where:
bonds (distance) C4'-P energy: -9.801
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -6.743
flat angles P-C4'-P energy: -9.328
tors. eta vs tors. theta energy: -8.569
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -129.885920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.885920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.415235 (E_RNA)
where:
Base-Base interactions energy: -84.638
where: short stacking energy: -33.823
Base-Backbone interact. energy: -0.101
local terms energy: -48.675969
where:
bonds (distance) C4'-P energy: -15.266
bonds (distance) P-C4' energy: -12.154
flat angles C4'-P-C4' energy: -11.873
flat angles P-C4'-P energy: -4.494
tors. eta vs tors. theta energy: -4.890
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -233.915653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.915653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.046375 (E_RNA)
where:
Base-Base interactions energy: -156.024
where: short stacking energy: -69.406
Base-Backbone interact. energy: -0.446
local terms energy: -77.851636
where:
bonds (distance) C4'-P energy: -12.212
bonds (distance) P-C4' energy: -15.182
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -19.953
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -215.518212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.518212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.698250 (E_RNA)
where:
Base-Base interactions energy: -135.539
where: short stacking energy: -57.057
Base-Backbone interact. energy: -0.339
local terms energy: -80.391901
where:
bonds (distance) C4'-P energy: -17.849
bonds (distance) P-C4' energy: -17.130
flat angles C4'-P-C4' energy: -18.000
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -12.273
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -220.859480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.859480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.254083 (E_RNA)
where:
Base-Base interactions energy: -140.590
where: short stacking energy: -50.253
Base-Backbone interact. energy: -0.068
local terms energy: -81.885225
where:
bonds (distance) C4'-P energy: -13.676
bonds (distance) P-C4' energy: -16.599
flat angles C4'-P-C4' energy: -17.457
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: -20.236
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -214.526373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.526373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.822604 (E_RNA)
where:
Base-Base interactions energy: -140.734
where: short stacking energy: -56.789
Base-Backbone interact. energy: -0.494
local terms energy: -73.595247
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -15.990
flat angles C4'-P-C4' energy: -18.754
flat angles P-C4'-P energy: -10.498
tors. eta vs tors. theta energy: -14.753
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: 5, replica: 1
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -187.844175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.844175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.781193 (E_RNA)
where:
Base-Base interactions energy: -125.370
where: short stacking energy: -46.670
Base-Backbone interact. energy: -0.639
local terms energy: -62.772240
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -13.948
flat angles C4'-P-C4' energy: -17.678
flat angles P-C4'-P energy: -8.757
tors. eta vs tors. theta energy: -10.005
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: 6, replica: 5
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -191.832139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.832139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.652823 (E_RNA)
where:
Base-Base interactions energy: -124.323
where: short stacking energy: -53.963
Base-Backbone interact. energy: -0.700
local terms energy: -68.629875
where:
bonds (distance) C4'-P energy: -17.033
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -15.030
flat angles P-C4'-P energy: -7.546
tors. eta vs tors. theta energy: -11.229
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -157.134039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.134039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.288776 (E_RNA)
where:
Base-Base interactions energy: -103.359
where: short stacking energy: -24.247
Base-Backbone interact. energy: -0.506
local terms energy: -54.423480
where:
bonds (distance) C4'-P energy: -13.563
bonds (distance) P-C4' energy: -13.522
flat angles C4'-P-C4' energy: -11.680
flat angles P-C4'-P energy: -10.288
tors. eta vs tors. theta energy: -5.370
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -132.836015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.836015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.772450 (E_RNA)
where:
Base-Base interactions energy: -85.811
where: short stacking energy: -35.302
Base-Backbone interact. energy: -0.401
local terms energy: -55.560245
where:
bonds (distance) C4'-P energy: -13.262
bonds (distance) P-C4' energy: -14.005
flat angles C4'-P-C4' energy: -8.345
flat angles P-C4'-P energy: -12.363
tors. eta vs tors. theta energy: -7.585
Dist. restrs. and SS energy: 8.936 (S_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: -245.235953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.235953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.274400 (E_RNA)
where:
Base-Base interactions energy: -157.720
where: short stacking energy: -69.024
Base-Backbone interact. energy: -0.384
local terms energy: -87.170815
where:
bonds (distance) C4'-P energy: -18.318
bonds (distance) P-C4' energy: -18.752
flat angles C4'-P-C4' energy: -17.064
flat angles P-C4'-P energy: -12.967
tors. eta vs tors. theta energy: -20.070
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: 4
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -209.494172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.494172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.729294 (E_RNA)
where:
Base-Base interactions energy: -140.936
where: short stacking energy: -60.656
Base-Backbone interact. energy: -0.328
local terms energy: -69.702596
where:
bonds (distance) C4'-P energy: -12.124
bonds (distance) P-C4' energy: -18.587
flat angles C4'-P-C4' energy: -12.977
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -12.232
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -228.962096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.962096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.932056 (E_RNA)
where:
Base-Base interactions energy: -152.184
where: short stacking energy: -67.492
Base-Backbone interact. energy: -0.164
local terms energy: -77.583793
where:
bonds (distance) C4'-P energy: -16.446
bonds (distance) P-C4' energy: -15.122
flat angles C4'-P-C4' energy: -11.716
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -20.730
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -194.389218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.389218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.826455 (E_RNA)
where:
Base-Base interactions energy: -126.072
where: short stacking energy: -46.972
Base-Backbone interact. energy: 0.022
local terms energy: -68.776391
where:
bonds (distance) C4'-P energy: -17.097
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -12.521
flat angles P-C4'-P energy: -11.804
tors. eta vs tors. theta energy: -11.824
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -197.914425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.914425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.175719 (E_RNA)
where:
Base-Base interactions energy: -135.125
where: short stacking energy: -49.766
Base-Backbone interact. energy: 2.923
local terms energy: -66.539933
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -11.012
flat angles P-C4'-P energy: -12.569
tors. eta vs tors. theta energy: -9.452
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -166.882795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.882795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.132296 (E_RNA)
where:
Base-Base interactions energy: -114.155
where: short stacking energy: -43.124
Base-Backbone interact. energy: -0.397
local terms energy: -52.580773
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -11.819
flat angles C4'-P-C4' energy: -12.282
flat angles P-C4'-P energy: -6.951
tors. eta vs tors. theta energy: -8.442
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: 78
Temperature: 1.285714
Total energy: -157.319544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.319544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.194214 (E_RNA)
where:
Base-Base interactions energy: -100.037
where: short stacking energy: -35.764
Base-Backbone interact. energy: -0.083
local terms energy: -63.406901
where:
bonds (distance) C4'-P energy: -10.507
bonds (distance) P-C4' energy: -13.648
flat angles C4'-P-C4' energy: -18.807
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -7.756
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -125.060978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.060978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.916130 (E_RNA)
where:
Base-Base interactions energy: -79.438
where: short stacking energy: -26.802
Base-Backbone interact. energy: -0.238
local terms energy: -54.429510
where:
bonds (distance) C4'-P energy: -7.313
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -11.796
flat angles P-C4'-P energy: -9.700
tors. eta vs tors. theta energy: -8.303
Dist. restrs. and SS energy: 8.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -240.449650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.449650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.567484 (E_RNA)
where:
Base-Base interactions energy: -162.225
where: short stacking energy: -69.832
Base-Backbone interact. energy: -0.922
local terms energy: -79.651944
where:
bonds (distance) C4'-P energy: -17.018
bonds (distance) P-C4' energy: -21.458
flat angles C4'-P-C4' energy: -16.291
flat angles P-C4'-P energy: -7.168
tors. eta vs tors. theta energy: -17.716
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -221.093412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.093412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.244360 (E_RNA)
where:
Base-Base interactions energy: -141.306
where: short stacking energy: -60.383
Base-Backbone interact. energy: -0.287
local terms energy: -79.651281
where:
bonds (distance) C4'-P energy: -16.119
bonds (distance) P-C4' energy: -11.827
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -19.163
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -191.556273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.556273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.145278 (E_RNA)
where:
Base-Base interactions energy: -134.100
where: short stacking energy: -49.224
Base-Backbone interact. energy: -0.064
local terms energy: -62.659283
where:
bonds (distance) C4'-P energy: -15.518
bonds (distance) P-C4' energy: -17.717
flat angles C4'-P-C4' energy: -9.439
flat angles P-C4'-P energy: -9.640
tors. eta vs tors. theta energy: -10.345
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.678 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -189.876348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.876348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.341284 (E_RNA)
where:
Base-Base interactions energy: -127.191
where: short stacking energy: -49.596
Base-Backbone interact. energy: 0.157
local terms energy: -63.307899
where:
bonds (distance) C4'-P energy: -11.908
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -14.008
flat angles P-C4'-P energy: -7.339
tors. eta vs tors. theta energy: -10.002
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -188.243785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.243785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.107466 (E_RNA)
where:
Base-Base interactions energy: -127.135
where: short stacking energy: -49.632
Base-Backbone interact. energy: -0.092
local terms energy: -62.200200
where:
bonds (distance) C4'-P energy: -18.710
bonds (distance) P-C4' energy: -12.516
flat angles C4'-P-C4' energy: -14.448
flat angles P-C4'-P energy: -4.644
tors. eta vs tors. theta energy: -11.882
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -181.667231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.667231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.540299 (E_RNA)
where:
Base-Base interactions energy: -126.376
where: short stacking energy: -55.889
Base-Backbone interact. energy: -0.425
local terms energy: -60.264832
where:
bonds (distance) C4'-P energy: -12.187
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -13.987
flat angles P-C4'-P energy: -9.279
tors. eta vs tors. theta energy: -8.505
Dist. restrs. and SS energy: 3.873 (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: 1
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -164.509268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.509268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.121948 (E_RNA)
where:
Base-Base interactions energy: -114.032
where: short stacking energy: -41.432
Base-Backbone interact. energy: -0.384
local terms energy: -50.705892
where:
bonds (distance) C4'-P energy: -7.347
bonds (distance) P-C4' energy: -18.196
flat angles C4'-P-C4' energy: -12.253
flat angles P-C4'-P energy: -6.178
tors. eta vs tors. theta energy: -6.732
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: 8, replica: 6
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -121.715653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.715653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.788004 (E_RNA)
where:
Base-Base interactions energy: -77.129
where: short stacking energy: -34.001
Base-Backbone interact. energy: -0.794
local terms energy: -49.865367
where:
bonds (distance) C4'-P energy: -9.287
bonds (distance) P-C4' energy: -18.560
flat angles C4'-P-C4' energy: -8.722
flat angles P-C4'-P energy: -7.248
tors. eta vs tors. theta energy: -6.048
Dist. restrs. and SS energy: 6.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -244.771372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.771372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.232301 (E_RNA)
where:
Base-Base interactions energy: -162.051
where: short stacking energy: -71.520
Base-Backbone interact. energy: -0.117
local terms energy: -84.733255
where:
bonds (distance) C4'-P energy: -17.201
bonds (distance) P-C4' energy: -16.602
flat angles C4'-P-C4' energy: -17.189
flat angles P-C4'-P energy: -12.198
tors. eta vs tors. theta energy: -21.543
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -224.824761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.824761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.995110 (E_RNA)
where:
Base-Base interactions energy: -146.902
where: short stacking energy: -59.446
Base-Backbone interact. energy: -0.362
local terms energy: -78.111426
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -11.631
flat angles P-C4'-P energy: -15.094
tors. eta vs tors. theta energy: -15.504
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -210.914534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.914534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.024046 (E_RNA)
where:
Base-Base interactions energy: -140.420
where: short stacking energy: -58.023
Base-Backbone interact. energy: -0.924
local terms energy: -69.680191
where:
bonds (distance) C4'-P energy: -18.698
bonds (distance) P-C4' energy: -15.474
flat angles C4'-P-C4' energy: -13.250
flat angles P-C4'-P energy: -6.854
tors. eta vs tors. theta energy: -15.404
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: 4
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -197.806634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.806634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.251335 (E_RNA)
where:
Base-Base interactions energy: -139.071
where: short stacking energy: -58.454
Base-Backbone interact. energy: -0.411
local terms energy: -62.992459
where:
bonds (distance) C4'-P energy: -9.564
bonds (distance) P-C4' energy: -13.673
flat angles C4'-P-C4' energy: -15.181
flat angles P-C4'-P energy: -12.248
tors. eta vs tors. theta energy: -12.326
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.223 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -185.633087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.633087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.752991 (E_RNA)
where:
Base-Base interactions energy: -123.678
where: short stacking energy: -39.251
Base-Backbone interact. energy: 1.405
local terms energy: -63.627813
where:
bonds (distance) C4'-P energy: -16.117
bonds (distance) P-C4' energy: -14.669
flat angles C4'-P-C4' energy: -17.223
flat angles P-C4'-P energy: -7.182
tors. eta vs tors. theta energy: -8.438
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -181.968560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.968560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.767922 (E_RNA)
where:
Base-Base interactions energy: -118.082
where: short stacking energy: -53.318
Base-Backbone interact. energy: 0.387
local terms energy: -69.690765
where:
bonds (distance) C4'-P energy: -10.945
bonds (distance) P-C4' energy: -19.683
flat angles C4'-P-C4' energy: -12.420
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -15.044
Dist. restrs. and SS energy: 3.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -181.222721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.222721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.688913 (E_RNA)
where:
Base-Base interactions energy: -124.852
where: short stacking energy: -46.399
Base-Backbone interact. energy: -0.149
local terms energy: -56.687628
where:
bonds (distance) C4'-P energy: -13.682
bonds (distance) P-C4' energy: -13.029
flat angles C4'-P-C4' energy: -11.036
flat angles P-C4'-P energy: -8.613
tors. eta vs tors. theta energy: -10.328
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -131.608330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.608330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.095998 (E_RNA)
where:
Base-Base interactions energy: -71.255
where: short stacking energy: -26.935
Base-Backbone interact. energy: -0.440
local terms energy: -66.400819
where:
bonds (distance) C4'-P energy: -12.142
bonds (distance) P-C4' energy: -16.692
flat angles C4'-P-C4' energy: -14.413
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -12.684
Dist. restrs. and SS energy: 6.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -250.542249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.542249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.934384 (E_RNA)
where:
Base-Base interactions energy: -165.952
where: short stacking energy: -74.246
Base-Backbone interact. energy: -0.405
local terms energy: -86.227297
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -14.498
flat angles P-C4'-P energy: -13.319
tors. eta vs tors. theta energy: -20.204
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -213.496051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.496051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.693825 (E_RNA)
where:
Base-Base interactions energy: -139.974
where: short stacking energy: -52.754
Base-Backbone interact. energy: -0.540
local terms energy: -73.179877
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -14.276
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -14.881
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -217.377202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.377202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.667750 (E_RNA)
where:
Base-Base interactions energy: -152.758
where: short stacking energy: -64.206
Base-Backbone interact. energy: -0.327
local terms energy: -68.661366
where:
bonds (distance) C4'-P energy: -13.438
bonds (distance) P-C4' energy: -18.536
flat angles C4'-P-C4' energy: -11.869
flat angles P-C4'-P energy: -11.670
tors. eta vs tors. theta energy: -13.149
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.079 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -206.888140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.888140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.084869 (E_RNA)
where:
Base-Base interactions energy: -134.679
where: short stacking energy: -58.599
Base-Backbone interact. energy: -0.451
local terms energy: -74.320640
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -17.969
flat angles C4'-P-C4' energy: -13.808
flat angles P-C4'-P energy: -9.521
tors. eta vs tors. theta energy: -14.776
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -196.048947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.048947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.492564 (E_RNA)
where:
Base-Base interactions energy: -132.964
where: short stacking energy: -56.291
Base-Backbone interact. energy: -0.458
local terms energy: -63.069824
where:
bonds (distance) C4'-P energy: -10.809
bonds (distance) P-C4' energy: -16.801
flat angles C4'-P-C4' energy: -15.228
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -10.699
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: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -176.387149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.387149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.508853 (E_RNA)
where:
Base-Base interactions energy: -115.063
where: short stacking energy: -50.761
Base-Backbone interact. energy: -0.305
local terms energy: -67.938280
where:
bonds (distance) C4'-P energy: -10.534
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -13.602
flat angles P-C4'-P energy: -4.758
tors. eta vs tors. theta energy: -20.060
Dist. restrs. and SS energy: 4.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.798 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -172.937596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.937596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.026920 (E_RNA)
where:
Base-Base interactions energy: -110.836
where: short stacking energy: -36.448
Base-Backbone interact. energy: -0.149
local terms energy: -63.041832
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -17.218
flat angles C4'-P-C4' energy: -8.087
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -10.355
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: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -137.028768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.028768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.273066 (E_RNA)
where:
Base-Base interactions energy: -90.068
where: short stacking energy: -43.090
Base-Backbone interact. energy: -0.193
local terms energy: -53.836537
where:
bonds (distance) C4'-P energy: -8.953
bonds (distance) P-C4' energy: -15.479
flat angles C4'-P-C4' energy: -5.793
flat angles P-C4'-P energy: -10.235
tors. eta vs tors. theta energy: -13.376
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -242.776110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.776110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.010078 (E_RNA)
where:
Base-Base interactions energy: -160.264
where: short stacking energy: -74.894
Base-Backbone interact. energy: -0.372
local terms energy: -84.256587
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -17.939
flat angles C4'-P-C4' energy: -16.136
flat angles P-C4'-P energy: -11.550
tors. eta vs tors. theta energy: -20.748
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -214.517831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.517831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.948456 (E_RNA)
where:
Base-Base interactions energy: -135.950
where: short stacking energy: -53.628
Base-Backbone interact. energy: -0.677
local terms energy: -78.321285
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -11.765
tors. eta vs tors. theta energy: -12.708
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: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -205.978736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.978736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.220820 (E_RNA)
where:
Base-Base interactions energy: -139.739
where: short stacking energy: -65.858
Base-Backbone interact. energy: 1.074
local terms energy: -68.040507
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -12.512
flat angles C4'-P-C4' energy: -11.491
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -15.077
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -200.524878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.524878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.524878 (E_RNA)
where:
Base-Base interactions energy: -137.664
where: short stacking energy: -51.554
Base-Backbone interact. energy: -0.159
local terms energy: -63.835460
where:
bonds (distance) C4'-P energy: -9.816
bonds (distance) P-C4' energy: -13.890
flat angles C4'-P-C4' energy: -16.490
flat angles P-C4'-P energy: -9.720
tors. eta vs tors. theta energy: -13.919
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -185.242644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.242644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.013428 (E_RNA)
where:
Base-Base interactions energy: -113.637
where: short stacking energy: -51.939
Base-Backbone interact. energy: -0.301
local terms energy: -75.267290
where:
bonds (distance) C4'-P energy: -11.767
bonds (distance) P-C4' energy: -16.242
flat angles C4'-P-C4' energy: -17.373
flat angles P-C4'-P energy: -14.314
tors. eta vs tors. theta energy: -15.571
Dist. restrs. and SS energy: 3.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -199.511578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.511578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.641422 (E_RNA)
where:
Base-Base interactions energy: -137.535
where: short stacking energy: -49.334
Base-Backbone interact. energy: -0.652
local terms energy: -61.522433
where:
bonds (distance) C4'-P energy: -11.500
bonds (distance) P-C4' energy: -14.594
flat angles C4'-P-C4' energy: -11.148
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -11.390
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -154.937458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.937458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.708863 (E_RNA)
where:
Base-Base interactions energy: -106.954
where: short stacking energy: -36.482
Base-Backbone interact. energy: -0.405
local terms energy: -51.349404
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -11.855
flat angles C4'-P-C4' energy: -9.955
flat angles P-C4'-P energy: -3.806
tors. eta vs tors. theta energy: -8.466
Dist. restrs. and SS energy: 3.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -164.988247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.988247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.722056 (E_RNA)
where:
Base-Base interactions energy: -109.462
where: short stacking energy: -54.177
Base-Backbone interact. energy: -0.144
local terms energy: -65.998900
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -10.743
flat angles P-C4'-P energy: -6.643
tors. eta vs tors. theta energy: -13.315
Dist. restrs. and SS energy: 6.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.883 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -242.989347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.989347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.085501 (E_RNA)
where:
Base-Base interactions energy: -159.381
where: short stacking energy: -69.697
Base-Backbone interact. energy: -0.402
local terms energy: -85.505986
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -19.873
flat angles C4'-P-C4' energy: -15.082
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -20.531
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -217.561715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.561715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.111741 (E_RNA)
where:
Base-Base interactions energy: -144.535
where: short stacking energy: -65.226
Base-Backbone interact. energy: -0.325
local terms energy: -73.251978
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -21.017
flat angles C4'-P-C4' energy: -11.270
flat angles P-C4'-P energy: -10.529
tors. eta vs tors. theta energy: -16.801
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: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -215.065888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.065888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.609567 (E_RNA)
where:
Base-Base interactions energy: -139.737
where: short stacking energy: -61.167
Base-Backbone interact. energy: -0.175
local terms energy: -75.739853
where:
bonds (distance) C4'-P energy: -15.042
bonds (distance) P-C4' energy: -13.751
flat angles C4'-P-C4' energy: -17.900
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -16.002
Dist. restrs. and SS energy: 0.544 (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: 3
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -202.852866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.852866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.858476 (E_RNA)
where:
Base-Base interactions energy: -138.231
where: short stacking energy: -53.634
Base-Backbone interact. energy: -0.129
local terms energy: -64.498348
where:
bonds (distance) C4'-P energy: -12.056
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -13.802
flat angles P-C4'-P energy: -9.096
tors. eta vs tors. theta energy: -13.218
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: 83
Temperature: 1.157143
Total energy: -179.371081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.371081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.752645 (E_RNA)
where:
Base-Base interactions energy: -120.248
where: short stacking energy: -49.283
Base-Backbone interact. energy: -0.169
local terms energy: -62.336258
where:
bonds (distance) C4'-P energy: -9.371
bonds (distance) P-C4' energy: -15.458
flat angles C4'-P-C4' energy: -16.483
flat angles P-C4'-P energy: -9.879
tors. eta vs tors. theta energy: -11.147
Dist. restrs. and SS energy: 3.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -192.402505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.402505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.613682 (E_RNA)
where:
Base-Base interactions energy: -124.045
where: short stacking energy: -48.863
Base-Backbone interact. energy: -0.595
local terms energy: -67.973853
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -14.820
flat angles C4'-P-C4' energy: -14.912
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: -8.736
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: 83
Temperature: 1.285714
Total energy: -149.433974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.433974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.201086 (E_RNA)
where:
Base-Base interactions energy: -107.914
where: short stacking energy: -44.341
Base-Backbone interact. energy: -0.247
local terms energy: -44.040851
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -10.619
flat angles C4'-P-C4' energy: -5.908
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -166.292743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.292743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.897689 (E_RNA)
where:
Base-Base interactions energy: -120.497
where: short stacking energy: -52.475
Base-Backbone interact. energy: 1.147
local terms energy: -50.151866
where:
bonds (distance) C4'-P energy: -11.064
bonds (distance) P-C4' energy: -10.538
flat angles C4'-P-C4' energy: -15.799
flat angles P-C4'-P energy: -6.120
tors. eta vs tors. theta energy: -6.630
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -225.804207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.804207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.924050 (E_RNA)
where:
Base-Base interactions energy: -146.827
where: short stacking energy: -64.788
Base-Backbone interact. energy: 1.512
local terms energy: -80.609584
where:
bonds (distance) C4'-P energy: -16.473
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -18.253
flat angles P-C4'-P energy: -11.105
tors. eta vs tors. theta energy: -15.301
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -230.144327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.293106 (E_RNA)
where:
Base-Base interactions energy: -151.486
where: short stacking energy: -68.885
Base-Backbone interact. energy: -0.282
local terms energy: -79.991927
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -16.661
flat angles C4'-P-C4' energy: -18.114
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -17.342
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -213.676075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.270462 (E_RNA)
where:
Base-Base interactions energy: -133.542
where: short stacking energy: -52.925
Base-Backbone interact. energy: -0.278
local terms energy: -80.450763
where:
bonds (distance) C4'-P energy: -14.137
bonds (distance) P-C4' energy: -19.199
flat angles C4'-P-C4' energy: -18.540
flat angles P-C4'-P energy: -14.456
tors. eta vs tors. theta energy: -14.119
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -217.216849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.216849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.540301 (E_RNA)
where:
Base-Base interactions energy: -142.102
where: short stacking energy: -58.082
Base-Backbone interact. energy: 0.460
local terms energy: -76.190579
where:
bonds (distance) C4'-P energy: -15.101
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -14.769
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -16.527
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -194.828702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.828702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.309442 (E_RNA)
where:
Base-Base interactions energy: -132.708
where: short stacking energy: -56.778
Base-Backbone interact. energy: -0.773
local terms energy: -61.828340
where:
bonds (distance) C4'-P energy: -10.490
bonds (distance) P-C4' energy: -16.111
flat angles C4'-P-C4' energy: -12.979
flat angles P-C4'-P energy: -6.259
tors. eta vs tors. theta energy: -15.990
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -174.332257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.332257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.616156 (E_RNA)
where:
Base-Base interactions energy: -121.662
where: short stacking energy: -49.849
Base-Backbone interact. energy: -0.296
local terms energy: -60.704083
where:
bonds (distance) C4'-P energy: -13.359
bonds (distance) P-C4' energy: -18.184
flat angles C4'-P-C4' energy: -7.414
flat angles P-C4'-P energy: -9.143
tors. eta vs tors. theta energy: -12.604
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -169.859484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.859484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.382246 (E_RNA)
where:
Base-Base interactions energy: -118.759
where: short stacking energy: -41.762
Base-Backbone interact. energy: -0.698
local terms energy: -51.138400
where:
bonds (distance) C4'-P energy: -12.027
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -11.880
flat angles P-C4'-P energy: -5.986
tors. eta vs tors. theta energy: -6.849
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -163.869588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.869588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.038777 (E_RNA)
where:
Base-Base interactions energy: -96.000
where: short stacking energy: -43.894
Base-Backbone interact. energy: 1.569
local terms energy: -76.131598
where:
bonds (distance) C4'-P energy: -15.489
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -15.246
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -16.169
Dist. restrs. and SS energy: 6.169 (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: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -222.591632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.591632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.598150 (E_RNA)
where:
Base-Base interactions energy: -146.332
where: short stacking energy: -63.243
Base-Backbone interact. energy: -0.521
local terms energy: -75.745175
where:
bonds (distance) C4'-P energy: -12.989
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -15.559
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -13.010
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -227.306610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.306610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.482281 (E_RNA)
where:
Base-Base interactions energy: -157.437
where: short stacking energy: -67.369
Base-Backbone interact. energy: -0.520
local terms energy: -69.962211
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -9.648
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -17.172
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -225.567069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.567069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.821690 (E_RNA)
where:
Base-Base interactions energy: -153.786
where: short stacking energy: -66.491
Base-Backbone interact. energy: 0.735
local terms energy: -72.771152
where:
bonds (distance) C4'-P energy: -14.802
bonds (distance) P-C4' energy: -13.083
flat angles C4'-P-C4' energy: -16.781
flat angles P-C4'-P energy: -9.507
tors. eta vs tors. theta energy: -18.598
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: 4
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -208.870591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.870591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.306944 (E_RNA)
where:
Base-Base interactions energy: -135.436
where: short stacking energy: -50.955
Base-Backbone interact. energy: -0.451
local terms energy: -73.419873
where:
bonds (distance) C4'-P energy: -11.481
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -11.550
tors. eta vs tors. theta energy: -14.791
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -195.603234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.603234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.552039 (E_RNA)
where:
Base-Base interactions energy: -123.406
where: short stacking energy: -50.972
Base-Backbone interact. energy: -0.451
local terms energy: -72.694183
where:
bonds (distance) C4'-P energy: -14.371
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -13.865
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -168.466282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.466282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.743778 (E_RNA)
where:
Base-Base interactions energy: -115.201
where: short stacking energy: -48.022
Base-Backbone interact. energy: -0.307
local terms energy: -57.235999
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -11.261
flat angles C4'-P-C4' energy: -13.293
flat angles P-C4'-P energy: -3.297
tors. eta vs tors. theta energy: -12.351
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -156.780533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.780533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.324548 (E_RNA)
where:
Base-Base interactions energy: -110.225
where: short stacking energy: -33.535
Base-Backbone interact. energy: -0.232
local terms energy: -48.331792
where:
bonds (distance) C4'-P energy: -12.203
bonds (distance) P-C4' energy: -10.487
flat angles C4'-P-C4' energy: -13.410
flat angles P-C4'-P energy: -6.989
tors. eta vs tors. theta energy: -5.243
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -153.831872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.200706 (E_RNA)
where:
Base-Base interactions energy: -100.977
where: short stacking energy: -37.203
Base-Backbone interact. energy: 1.557
local terms energy: -56.083619
where:
bonds (distance) C4'-P energy: -14.272
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -6.894
tors. eta vs tors. theta energy: -2.670
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -243.664863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.664863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.856870 (E_RNA)
where:
Base-Base interactions energy: -163.943
where: short stacking energy: -74.786
Base-Backbone interact. energy: -0.614
local terms energy: -79.332746
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -16.288
flat angles P-C4'-P energy: -7.827
tors. eta vs tors. theta energy: -21.758
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: 8
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -225.202061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.202061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.345801 (E_RNA)
where:
Base-Base interactions energy: -153.711
where: short stacking energy: -64.371
Base-Backbone interact. energy: -0.588
local terms energy: -71.045982
where:
bonds (distance) C4'-P energy: -15.449
bonds (distance) P-C4' energy: -18.342
flat angles C4'-P-C4' energy: -11.739
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -14.267
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -201.449289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.449289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.681752 (E_RNA)
where:
Base-Base interactions energy: -134.339
where: short stacking energy: -57.738
Base-Backbone interact. energy: -0.301
local terms energy: -67.198117
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -14.573
flat angles C4'-P-C4' energy: -18.422
flat angles P-C4'-P energy: -5.152
tors. eta vs tors. theta energy: -11.723
Dist. restrs. and SS energy: 0.232 (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: 3
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -226.607714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.607714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.690339 (E_RNA)
where:
Base-Base interactions energy: -153.225
where: short stacking energy: -65.145
Base-Backbone interact. energy: -0.505
local terms energy: -72.960506
where:
bonds (distance) C4'-P energy: -11.219
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -10.074
tors. eta vs tors. theta energy: -19.185
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: 5, replica: 5
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -198.369716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.369716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.487887 (E_RNA)
where:
Base-Base interactions energy: -130.664
where: short stacking energy: -57.710
Base-Backbone interact. energy: -0.203
local terms energy: -68.621134
where:
bonds (distance) C4'-P energy: -15.369
bonds (distance) P-C4' energy: -19.069
flat angles C4'-P-C4' energy: -9.961
flat angles P-C4'-P energy: -10.342
tors. eta vs tors. theta energy: -13.880
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -151.724929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.724929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.034521 (E_RNA)
where:
Base-Base interactions energy: -101.578
where: short stacking energy: -28.827
Base-Backbone interact. energy: -0.397
local terms energy: -51.059235
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -6.806
flat angles P-C4'-P energy: -5.834
tors. eta vs tors. theta energy: -4.706
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -173.618170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.618170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.349619 (E_RNA)
where:
Base-Base interactions energy: -122.908
where: short stacking energy: -49.896
Base-Backbone interact. energy: 1.449
local terms energy: -53.267235
where:
bonds (distance) C4'-P energy: -11.581
bonds (distance) P-C4' energy: -14.641
flat angles C4'-P-C4' energy: -14.044
flat angles P-C4'-P energy: -6.078
tors. eta vs tors. theta energy: -6.923
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -146.635115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.635115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.693330 (E_RNA)
where:
Base-Base interactions energy: -95.382
where: short stacking energy: -38.306
Base-Backbone interact. energy: -0.505
local terms energy: -56.010403
where:
bonds (distance) C4'-P energy: -13.899
bonds (distance) P-C4' energy: -10.612
flat angles C4'-P-C4' energy: -15.652
flat angles P-C4'-P energy: -7.296
tors. eta vs tors. theta energy: -8.551
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -248.447338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.447338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.722366 (E_RNA)
where:
Base-Base interactions energy: -164.360
where: short stacking energy: -72.802
Base-Backbone interact. energy: -0.560
local terms energy: -83.939000
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -20.972
flat angles C4'-P-C4' energy: -15.979
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -22.295
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -206.331429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.331429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.331429 (E_RNA)
where:
Base-Base interactions energy: -138.722
where: short stacking energy: -56.439
Base-Backbone interact. energy: -0.968
local terms energy: -67.686309
where:
bonds (distance) C4'-P energy: -12.390
bonds (distance) P-C4' energy: -16.535
flat angles C4'-P-C4' energy: -11.240
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -13.685
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -209.882242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.882242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.608058 (E_RNA)
where:
Base-Base interactions energy: -131.546
where: short stacking energy: -48.409
Base-Backbone interact. energy: -0.370
local terms energy: -78.692180
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -16.630
flat angles C4'-P-C4' energy: -12.539
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -14.804
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -211.369958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.369958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.874978 (E_RNA)
where:
Base-Base interactions energy: -139.842
where: short stacking energy: -57.145
Base-Backbone interact. energy: -0.391
local terms energy: -71.642067
where:
bonds (distance) C4'-P energy: -12.775
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -18.238
flat angles P-C4'-P energy: -10.957
tors. eta vs tors. theta energy: -15.148
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -215.557155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.557155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.999834 (E_RNA)
where:
Base-Base interactions energy: -144.718
where: short stacking energy: -62.142
Base-Backbone interact. energy: -0.366
local terms energy: -71.883337
where:
bonds (distance) C4'-P energy: -11.744
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -13.508
flat angles P-C4'-P energy: -8.917
tors. eta vs tors. theta energy: -20.989
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -180.722423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.722423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.092295 (E_RNA)
where:
Base-Base interactions energy: -118.718
where: short stacking energy: -45.032
Base-Backbone interact. energy: -0.549
local terms energy: -63.718166
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -12.493
flat angles C4'-P-C4' energy: -15.432
flat angles P-C4'-P energy: -10.979
tors. eta vs tors. theta energy: -8.401
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -147.042357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.042357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.718177 (E_RNA)
where:
Base-Base interactions energy: -107.037
where: short stacking energy: -34.088
Base-Backbone interact. energy: -1.003
local terms energy: -42.473094
where:
bonds (distance) C4'-P energy: -9.581
bonds (distance) P-C4' energy: -18.343
flat angles C4'-P-C4' energy: -2.134
flat angles P-C4'-P energy: -5.914
tors. eta vs tors. theta energy: -6.501
Dist. restrs. and SS energy: 2.676 (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: 6
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -132.152965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.152965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.898048 (E_RNA)
where:
Base-Base interactions energy: -95.023
where: short stacking energy: -25.692
Base-Backbone interact. energy: 3.439
local terms energy: -45.314000
where:
bonds (distance) C4'-P energy: -14.310
bonds (distance) P-C4' energy: -11.231
flat angles C4'-P-C4' energy: -11.525
flat angles P-C4'-P energy: -6.940
tors. eta vs tors. theta energy: -1.308
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: 7
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -235.746252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.746252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.837176 (E_RNA)
where:
Base-Base interactions energy: -155.419
where: short stacking energy: -68.430
Base-Backbone interact. energy: -0.429
local terms energy: -80.099861
where:
bonds (distance) C4'-P energy: -14.582
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -16.809
flat angles P-C4'-P energy: -9.894
tors. eta vs tors. theta energy: -19.173
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 88
Temperature: 0.964286
Total energy: -204.576148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.576148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.698478 (E_RNA)
where:
Base-Base interactions energy: -133.130
where: short stacking energy: -53.896
Base-Backbone interact. energy: -0.357
local terms energy: -71.212085
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -14.313
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -12.202
tors. eta vs tors. theta energy: -13.171
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -218.402029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.402029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.402029 (E_RNA)
where:
Base-Base interactions energy: -146.168
where: short stacking energy: -65.170
Base-Backbone interact. energy: -0.333
local terms energy: -71.900966
where:
bonds (distance) C4'-P energy: -14.787
bonds (distance) P-C4' energy: -15.327
flat angles C4'-P-C4' energy: -17.042
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -14.649
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -200.082313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.082313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.606466 (E_RNA)
where:
Base-Base interactions energy: -135.325
where: short stacking energy: -55.224
Base-Backbone interact. energy: -0.832
local terms energy: -64.450150
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -15.876
flat angles C4'-P-C4' energy: -11.891
flat angles P-C4'-P energy: -9.414
tors. eta vs tors. theta energy: -14.503
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -210.438808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.438808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.100062 (E_RNA)
where:
Base-Base interactions energy: -145.211
where: short stacking energy: -55.861
Base-Backbone interact. energy: -1.715
local terms energy: -64.174446
where:
bonds (distance) C4'-P energy: -8.613
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -16.164
flat angles P-C4'-P energy: -6.692
tors. eta vs tors. theta energy: -18.247
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: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -173.917023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.917023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.326809 (E_RNA)
where:
Base-Base interactions energy: -120.819
where: short stacking energy: -48.038
Base-Backbone interact. energy: 1.448
local terms energy: -54.991525
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -11.351
flat angles C4'-P-C4' energy: -7.617
flat angles P-C4'-P energy: -9.050
tors. eta vs tors. theta energy: -11.141
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -162.597308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.597308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.022456 (E_RNA)
where:
Base-Base interactions energy: -113.714
where: short stacking energy: -44.362
Base-Backbone interact. energy: -0.307
local terms energy: -50.088423
where:
bonds (distance) C4'-P energy: -11.736
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -10.130
flat angles P-C4'-P energy: -4.325
tors. eta vs tors. theta energy: -10.018
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -138.441095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.441095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.396991 (E_RNA)
where:
Base-Base interactions energy: -82.550
where: short stacking energy: -23.670
Base-Backbone interact. energy: -0.047
local terms energy: -60.970905
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -21.737
flat angles C4'-P-C4' energy: -10.878
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -3.798
Dist. restrs. and SS energy: 3.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -235.976486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.976486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.038579 (E_RNA)
where:
Base-Base interactions energy: -154.626
where: short stacking energy: -68.703
Base-Backbone interact. energy: -0.559
local terms energy: -80.853434
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -15.561
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -12.324
tors. eta vs tors. theta energy: -19.622
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -207.057677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.057677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.258910 (E_RNA)
where:
Base-Base interactions energy: -138.626
where: short stacking energy: -52.805
Base-Backbone interact. energy: -0.554
local terms energy: -68.078272
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -18.605
flat angles C4'-P-C4' energy: -14.098
flat angles P-C4'-P energy: -10.577
tors. eta vs tors. theta energy: -9.320
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -209.349649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.349649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.578626 (E_RNA)
where:
Base-Base interactions energy: -139.602
where: short stacking energy: -53.518
Base-Backbone interact. energy: -0.025
local terms energy: -70.464413
where:
bonds (distance) C4'-P energy: -15.035
bonds (distance) P-C4' energy: -13.281
flat angles C4'-P-C4' energy: -16.869
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -12.640
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -213.694170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.694170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.842031 (E_RNA)
where:
Base-Base interactions energy: -140.986
where: short stacking energy: -63.495
Base-Backbone interact. energy: -0.692
local terms energy: -73.163572
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -11.116
flat angles C4'-P-C4' energy: -14.210
flat angles P-C4'-P energy: -10.123
tors. eta vs tors. theta energy: -20.891
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: 5, replica: 8
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -192.447272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.447272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.778578 (E_RNA)
where:
Base-Base interactions energy: -136.608
where: short stacking energy: -56.195
Base-Backbone interact. energy: 0.584
local terms energy: -56.754294
where:
bonds (distance) C4'-P energy: -10.501
bonds (distance) P-C4' energy: -12.791
flat angles C4'-P-C4' energy: -9.590
flat angles P-C4'-P energy: -9.312
tors. eta vs tors. theta energy: -14.559
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: 6, replica: 6
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -174.365899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.365899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.326696 (E_RNA)
where:
Base-Base interactions energy: -114.664
where: short stacking energy: -43.768
Base-Backbone interact. energy: -0.596
local terms energy: -61.066610
where:
bonds (distance) C4'-P energy: -11.830
bonds (distance) P-C4' energy: -15.034
flat angles C4'-P-C4' energy: -15.400
flat angles P-C4'-P energy: -6.688
tors. eta vs tors. theta energy: -12.115
Dist. restrs. and SS energy: 1.961 (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: 89
Temperature: 1.285714
Total energy: -169.892900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.892900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.071954 (E_RNA)
where:
Base-Base interactions energy: -113.656
where: short stacking energy: -43.273
Base-Backbone interact. energy: -0.525
local terms energy: -56.775203
where:
bonds (distance) C4'-P energy: -16.284
bonds (distance) P-C4' energy: -13.961
flat angles C4'-P-C4' energy: -8.658
flat angles P-C4'-P energy: -6.018
tors. eta vs tors. theta energy: -11.855
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -135.210805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.210805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.208170 (E_RNA)
where:
Base-Base interactions energy: -87.977
where: short stacking energy: -29.880
Base-Backbone interact. energy: -0.197
local terms energy: -52.034220
where:
bonds (distance) C4'-P energy: -13.141
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -7.525
flat angles P-C4'-P energy: -9.661
tors. eta vs tors. theta energy: -2.867
Dist. restrs. and SS energy: 4.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -248.993172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.993172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.191287 (E_RNA)
where:
Base-Base interactions energy: -162.261
where: short stacking energy: -74.977
Base-Backbone interact. energy: -0.442
local terms energy: -86.487412
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -16.138
flat angles P-C4'-P energy: -14.931
tors. eta vs tors. theta energy: -20.991
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: 5
=====================================
Write number: 90
Temperature: 0.964286
Total energy: -212.661799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.661799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.060327 (E_RNA)
where:
Base-Base interactions energy: -146.120
where: short stacking energy: -58.618
Base-Backbone interact. energy: -0.444
local terms energy: -66.495772
where:
bonds (distance) C4'-P energy: -12.848
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -15.335
flat angles P-C4'-P energy: -7.226
tors. eta vs tors. theta energy: -13.568
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -211.641102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.641102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.695886 (E_RNA)
where:
Base-Base interactions energy: -142.738
where: short stacking energy: -57.329
Base-Backbone interact. energy: -0.459
local terms energy: -68.499109
where:
bonds (distance) C4'-P energy: -11.334
bonds (distance) P-C4' energy: -10.511
flat angles C4'-P-C4' energy: -16.242
flat angles P-C4'-P energy: -9.785
tors. eta vs tors. theta energy: -20.627
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -199.661008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.661008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.055625 (E_RNA)
where:
Base-Base interactions energy: -132.495
where: short stacking energy: -60.245
Base-Backbone interact. energy: -0.338
local terms energy: -67.222739
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -17.127
flat angles C4'-P-C4' energy: -11.330
flat angles P-C4'-P energy: -6.838
tors. eta vs tors. theta energy: -14.890
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: 5, replica: 6
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -187.062486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.062486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.427001 (E_RNA)
where:
Base-Base interactions energy: -121.559
where: short stacking energy: -48.404
Base-Backbone interact. energy: 3.124
local terms energy: -71.208483
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -14.613
flat angles C4'-P-C4' energy: -14.460
flat angles P-C4'-P energy: -10.713
tors. eta vs tors. theta energy: -13.506
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -188.649623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.649623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.302868 (E_RNA)
where:
Base-Base interactions energy: -130.711
where: short stacking energy: -45.748
Base-Backbone interact. energy: -0.809
local terms energy: -57.782664
where:
bonds (distance) C4'-P energy: -14.415
bonds (distance) P-C4' energy: -13.772
flat angles C4'-P-C4' energy: -11.924
flat angles P-C4'-P energy: -7.468
tors. eta vs tors. theta energy: -10.204
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -138.767174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.767174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.628866 (E_RNA)
where:
Base-Base interactions energy: -92.934
where: short stacking energy: -26.372
Base-Backbone interact. energy: 0.285
local terms energy: -51.185385
where:
bonds (distance) C4'-P energy: -12.012
bonds (distance) P-C4' energy: -11.575
flat angles C4'-P-C4' energy: -13.171
flat angles P-C4'-P energy: -11.544
tors. eta vs tors. theta energy: -2.885
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -155.097632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.097632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.621965 (E_RNA)
where:
Base-Base interactions energy: -109.630
where: short stacking energy: -39.221
Base-Backbone interact. energy: -0.381
local terms energy: -45.737005
where:
bonds (distance) C4'-P energy: -15.574
bonds (distance) P-C4' energy: -3.004
flat angles C4'-P-C4' energy: -10.218
flat angles P-C4'-P energy: -7.230
tors. eta vs tors. theta energy: -9.712
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -240.674362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.674362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.715061 (E_RNA)
where:
Base-Base interactions energy: -157.456
where: short stacking energy: -73.602
Base-Backbone interact. energy: -0.408
local terms energy: -83.186501
where:
bonds (distance) C4'-P energy: -15.435
bonds (distance) P-C4' energy: -14.640
flat angles C4'-P-C4' energy: -16.437
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -21.278
Dist. restrs. and SS energy: 0.041 (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: 3
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -233.358878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.358878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.718681 (E_RNA)
where:
Base-Base interactions energy: -155.352
where: short stacking energy: -65.050
Base-Backbone interact. energy: -0.206
local terms energy: -78.161427
where:
bonds (distance) C4'-P energy: -18.214
bonds (distance) P-C4' energy: -16.066
flat angles C4'-P-C4' energy: -15.627
flat angles P-C4'-P energy: -11.673
tors. eta vs tors. theta energy: -16.582
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -218.522777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.522777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.655758 (E_RNA)
where:
Base-Base interactions energy: -142.930
where: short stacking energy: -61.720
Base-Backbone interact. energy: -0.721
local terms energy: -75.004175
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -15.341
flat angles C4'-P-C4' energy: -17.438
flat angles P-C4'-P energy: -11.239
tors. eta vs tors. theta energy: -16.378
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.092857
Total energy: -194.867447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.867447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.052650 (E_RNA)
where:
Base-Base interactions energy: -134.579
where: short stacking energy: -50.117
Base-Backbone interact. energy: -0.113
local terms energy: -60.360794
where:
bonds (distance) C4'-P energy: -12.582
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -10.079
flat angles P-C4'-P energy: -8.399
tors. eta vs tors. theta energy: -10.260
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -193.069201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.069201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.108033 (E_RNA)
where:
Base-Base interactions energy: -135.221
where: short stacking energy: -52.649
Base-Backbone interact. energy: -0.356
local terms energy: -58.530836
where:
bonds (distance) C4'-P energy: -12.964
bonds (distance) P-C4' energy: -5.842
flat angles C4'-P-C4' energy: -15.586
flat angles P-C4'-P energy: -9.842
tors. eta vs tors. theta energy: -14.297
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -187.233052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.233052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.093637 (E_RNA)
where:
Base-Base interactions energy: -129.199
where: short stacking energy: -48.446
Base-Backbone interact. energy: 1.678
local terms energy: -60.573447
where:
bonds (distance) C4'-P energy: -11.073
bonds (distance) P-C4' energy: -15.694
flat angles C4'-P-C4' energy: -12.541
flat angles P-C4'-P energy: -6.007
tors. eta vs tors. theta energy: -15.259
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.285714
Total energy: -130.544158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.602067 (E_RNA)
where:
Base-Base interactions energy: -93.073
where: short stacking energy: -35.965
Base-Backbone interact. energy: 0.615
local terms energy: -45.283835
where:
bonds (distance) C4'-P energy: -15.874
bonds (distance) P-C4' energy: -14.299
flat angles C4'-P-C4' energy: -8.908
flat angles P-C4'-P energy: -4.121
tors. eta vs tors. theta energy: -2.082
Dist. restrs. and SS energy: 7.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -152.103540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.103540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.074716 (E_RNA)
where:
Base-Base interactions energy: -100.865
where: short stacking energy: -32.404
Base-Backbone interact. energy: -0.400
local terms energy: -53.644852
where:
bonds (distance) C4'-P energy: -19.388
bonds (distance) P-C4' energy: -12.197
flat angles C4'-P-C4' energy: -13.242
flat angles P-C4'-P energy: -5.443
tors. eta vs tors. theta energy: -3.375
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -230.977239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.977239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.578663 (E_RNA)
where:
Base-Base interactions energy: -150.623
where: short stacking energy: -61.380
Base-Backbone interact. energy: -0.319
local terms energy: -80.636099
where:
bonds (distance) C4'-P energy: -14.902
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -14.299
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -18.981
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -241.635520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.635520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.843429 (E_RNA)
where:
Base-Base interactions energy: -153.795
where: short stacking energy: -69.913
Base-Backbone interact. energy: -0.361
local terms energy: -87.687955
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -21.374
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: 92
Temperature: 1.028571
Total energy: -206.433015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.433015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.617936 (E_RNA)
where:
Base-Base interactions energy: -136.549
where: short stacking energy: -55.800
Base-Backbone interact. energy: -0.560
local terms energy: -70.151009
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -12.623
flat angles P-C4'-P energy: -12.171
tors. eta vs tors. theta energy: -9.417
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -180.265259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.265259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.717603 (E_RNA)
where:
Base-Base interactions energy: -119.250
where: short stacking energy: -46.046
Base-Backbone interact. energy: -0.226
local terms energy: -62.241957
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -12.191
flat angles C4'-P-C4' energy: -13.056
flat angles P-C4'-P energy: -11.202
tors. eta vs tors. theta energy: -9.770
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -199.851695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.851695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.380308 (E_RNA)
where:
Base-Base interactions energy: -131.958
where: short stacking energy: -56.953
Base-Backbone interact. energy: -1.165
local terms energy: -68.256998
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -14.265
flat angles C4'-P-C4' energy: -12.662
flat angles P-C4'-P energy: -10.107
tors. eta vs tors. theta energy: -15.750
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -200.179257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.179257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.123153 (E_RNA)
where:
Base-Base interactions energy: -126.630
where: short stacking energy: -46.582
Base-Backbone interact. energy: -0.776
local terms energy: -74.717662
where:
bonds (distance) C4'-P energy: -19.174
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -9.110
flat angles P-C4'-P energy: -11.783
tors. eta vs tors. theta energy: -16.123
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: 1
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -163.067293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.067293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.719744 (E_RNA)
where:
Base-Base interactions energy: -109.061
where: short stacking energy: -42.654
Base-Backbone interact. energy: 0.655
local terms energy: -59.287536
where:
bonds (distance) C4'-P energy: -14.260
bonds (distance) P-C4' energy: -16.069
flat angles C4'-P-C4' energy: -8.843
flat angles P-C4'-P energy: -6.882
tors. eta vs tors. theta energy: -13.233
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -134.359680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.359680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.986437 (E_RNA)
where:
Base-Base interactions energy: -84.276
where: short stacking energy: -29.621
Base-Backbone interact. energy: -0.136
local terms energy: -55.574462
where:
bonds (distance) C4'-P energy: -9.461
bonds (distance) P-C4' energy: -18.815
flat angles C4'-P-C4' energy: -13.852
flat angles P-C4'-P energy: -8.068
tors. eta vs tors. theta energy: -5.378
Dist. restrs. and SS energy: 5.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -227.109763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.109763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.564015 (E_RNA)
where:
Base-Base interactions energy: -146.200
where: short stacking energy: -62.058
Base-Backbone interact. energy: -0.131
local terms energy: -81.233086
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -17.099
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -15.330
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -234.654971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.654971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.726063 (E_RNA)
where:
Base-Base interactions energy: -151.085
where: short stacking energy: -60.261
Base-Backbone interact. energy: -0.288
local terms energy: -83.353150
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -15.825
flat angles C4'-P-C4' energy: -17.283
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -18.101
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -205.577222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.577222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.991237 (E_RNA)
where:
Base-Base interactions energy: -135.506
where: short stacking energy: -54.201
Base-Backbone interact. energy: 0.693
local terms energy: -71.481595
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -19.532
flat angles C4'-P-C4' energy: -11.065
flat angles P-C4'-P energy: -11.974
tors. eta vs tors. theta energy: -11.254
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -212.658761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.658761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.223961 (E_RNA)
where:
Base-Base interactions energy: -135.134
where: short stacking energy: -56.429
Base-Backbone interact. energy: -1.125
local terms energy: -76.964610
where:
bonds (distance) C4'-P energy: -15.404
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -13.050
tors. eta vs tors. theta energy: -14.985
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: 93
Temperature: 1.157143
Total energy: -196.586996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.586996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.470726 (E_RNA)
where:
Base-Base interactions energy: -134.438
where: short stacking energy: -52.360
Base-Backbone interact. energy: -0.417
local terms energy: -63.602028
where:
bonds (distance) C4'-P energy: -13.001
bonds (distance) P-C4' energy: -9.811
flat angles C4'-P-C4' energy: -19.709
flat angles P-C4'-P energy: -11.845
tors. eta vs tors. theta energy: -9.235
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -166.721470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.721470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.628010 (E_RNA)
where:
Base-Base interactions energy: -114.952
where: short stacking energy: -47.588
Base-Backbone interact. energy: 0.208
local terms energy: -55.888500
where:
bonds (distance) C4'-P energy: -10.825
bonds (distance) P-C4' energy: -15.322
flat angles C4'-P-C4' energy: -15.779
flat angles P-C4'-P energy: -6.062
tors. eta vs tors. theta energy: -7.901
Dist. restrs. and SS energy: 3.907 (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: 8
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -164.999581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.014105 (E_RNA)
where:
Base-Base interactions energy: -112.433
where: short stacking energy: -47.857
Base-Backbone interact. energy: -0.619
local terms energy: -52.961866
where:
bonds (distance) C4'-P energy: -10.198
bonds (distance) P-C4' energy: -14.546
flat angles C4'-P-C4' energy: -9.523
flat angles P-C4'-P energy: -6.267
tors. eta vs tors. theta energy: -12.428
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: 8, replica: 2
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -122.661413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.661413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.807252 (E_RNA)
where:
Base-Base interactions energy: -78.576
where: short stacking energy: -25.816
Base-Backbone interact. energy: -0.183
local terms energy: -48.047986
where:
bonds (distance) C4'-P energy: -13.930
bonds (distance) P-C4' energy: -9.912
flat angles C4'-P-C4' energy: -15.695
flat angles P-C4'-P energy: -4.784
tors. eta vs tors. theta energy: -3.726
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -227.517854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.517854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.348816 (E_RNA)
where:
Base-Base interactions energy: -147.580
where: short stacking energy: -64.521
Base-Backbone interact. energy: -0.287
local terms energy: -80.481852
where:
bonds (distance) C4'-P energy: -17.875
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -14.037
flat angles P-C4'-P energy: -12.172
tors. eta vs tors. theta energy: -18.129
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -228.318980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.318980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.121186 (E_RNA)
where:
Base-Base interactions energy: -147.679
where: short stacking energy: -65.560
Base-Backbone interact. energy: 0.310
local terms energy: -81.751546
where:
bonds (distance) C4'-P energy: -15.780
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -15.343
flat angles P-C4'-P energy: -13.350
tors. eta vs tors. theta energy: -15.964
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -205.072339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.072339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.715512 (E_RNA)
where:
Base-Base interactions energy: -131.274
where: short stacking energy: -50.169
Base-Backbone interact. energy: -0.602
local terms energy: -73.838668
where:
bonds (distance) C4'-P energy: -9.794
bonds (distance) P-C4' energy: -18.115
flat angles C4'-P-C4' energy: -18.585
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -15.563
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: 4, replica: 5
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -206.450482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.450482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.938157 (E_RNA)
where:
Base-Base interactions energy: -143.385
where: short stacking energy: -56.802
Base-Backbone interact. energy: 1.848
local terms energy: -65.466490
where:
bonds (distance) C4'-P energy: -16.010
bonds (distance) P-C4' energy: -11.997
flat angles C4'-P-C4' energy: -10.466
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -13.746
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -177.462339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.462339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.488104 (E_RNA)
where:
Base-Base interactions energy: -130.810
where: short stacking energy: -55.364
Base-Backbone interact. energy: -0.304
local terms energy: -49.966617
where:
bonds (distance) C4'-P energy: -17.336
bonds (distance) P-C4' energy: -6.862
flat angles C4'-P-C4' energy: -8.592
flat angles P-C4'-P energy: -5.691
tors. eta vs tors. theta energy: -11.486
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -179.459253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.459253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.892730 (E_RNA)
where:
Base-Base interactions energy: -120.071
where: short stacking energy: -45.074
Base-Backbone interact. energy: -0.596
local terms energy: -60.225676
where:
bonds (distance) C4'-P energy: -16.003
bonds (distance) P-C4' energy: -12.424
flat angles C4'-P-C4' energy: -14.515
flat angles P-C4'-P energy: -5.705
tors. eta vs tors. theta energy: -11.579
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -167.009513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.009513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.669018 (E_RNA)
where:
Base-Base interactions energy: -109.369
where: short stacking energy: -41.522
Base-Backbone interact. energy: 5.415
local terms energy: -64.714637
where:
bonds (distance) C4'-P energy: -14.141
bonds (distance) P-C4' energy: -12.097
flat angles C4'-P-C4' energy: -19.341
flat angles P-C4'-P energy: -7.316
tors. eta vs tors. theta energy: -11.820
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -154.176821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.176821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.354165 (E_RNA)
where:
Base-Base interactions energy: -105.784
where: short stacking energy: -32.548
Base-Backbone interact. energy: -0.076
local terms energy: -52.493759
where:
bonds (distance) C4'-P energy: -14.510
bonds (distance) P-C4' energy: -9.058
flat angles C4'-P-C4' energy: -11.336
flat angles P-C4'-P energy: -9.219
tors. eta vs tors. theta energy: -8.370
Dist. restrs. and SS energy: 4.177 (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: 95
Temperature: 0.900000
Total energy: -230.776725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.776725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.067946 (E_RNA)
where:
Base-Base interactions energy: -151.764
where: short stacking energy: -65.821
Base-Backbone interact. energy: -0.411
local terms energy: -78.892259
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -19.742
flat angles C4'-P-C4' energy: -12.919
flat angles P-C4'-P energy: -13.182
tors. eta vs tors. theta energy: -16.318
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -219.233234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.233234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.238707 (E_RNA)
where:
Base-Base interactions energy: -139.824
where: short stacking energy: -57.496
Base-Backbone interact. energy: -0.393
local terms energy: -79.021711
where:
bonds (distance) C4'-P energy: -14.922
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -16.746
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -14.759
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -232.739807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.739807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.528455 (E_RNA)
where:
Base-Base interactions energy: -148.164
where: short stacking energy: -63.000
Base-Backbone interact. energy: -0.218
local terms energy: -85.147066
where:
bonds (distance) C4'-P energy: -15.073
bonds (distance) P-C4' energy: -17.845
flat angles C4'-P-C4' energy: -20.193
flat angles P-C4'-P energy: -14.957
tors. eta vs tors. theta energy: -17.079
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -169.941544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.941544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.277260 (E_RNA)
where:
Base-Base interactions energy: -108.501
where: short stacking energy: -36.206
Base-Backbone interact. energy: -0.352
local terms energy: -64.565369
where:
bonds (distance) C4'-P energy: -11.639
bonds (distance) P-C4' energy: -14.852
flat angles C4'-P-C4' energy: -16.110
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -14.242
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -182.724113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.724113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.858973 (E_RNA)
where:
Base-Base interactions energy: -120.911
where: short stacking energy: -47.267
Base-Backbone interact. energy: -0.036
local terms energy: -62.274495
where:
bonds (distance) C4'-P energy: -13.293
bonds (distance) P-C4' energy: -16.812
flat angles C4'-P-C4' energy: -13.447
flat angles P-C4'-P energy: -7.674
tors. eta vs tors. theta energy: -11.049
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -182.429584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.429584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.830982 (E_RNA)
where:
Base-Base interactions energy: -123.007
where: short stacking energy: -42.269
Base-Backbone interact. energy: -0.349
local terms energy: -60.475377
where:
bonds (distance) C4'-P energy: -10.759
bonds (distance) P-C4' energy: -10.353
flat angles C4'-P-C4' energy: -14.183
flat angles P-C4'-P energy: -13.156
tors. eta vs tors. theta energy: -12.025
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: 8
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -164.340899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.340899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.446786 (E_RNA)
where:
Base-Base interactions energy: -105.708
where: short stacking energy: -36.625
Base-Backbone interact. energy: -1.294
local terms energy: -58.444684
where:
bonds (distance) C4'-P energy: -16.541
bonds (distance) P-C4' energy: -15.065
flat angles C4'-P-C4' energy: -14.294
flat angles P-C4'-P energy: -9.029
tors. eta vs tors. theta energy: -3.515
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -139.663663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.663663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.297408 (E_RNA)
where:
Base-Base interactions energy: -100.517
where: short stacking energy: -28.564
Base-Backbone interact. energy: -0.110
local terms energy: -41.671022
where:
bonds (distance) C4'-P energy: -13.225
bonds (distance) P-C4' energy: -9.076
flat angles C4'-P-C4' energy: -8.290
flat angles P-C4'-P energy: -8.489
tors. eta vs tors. theta energy: -2.591
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -228.024142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.024142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.492143 (E_RNA)
where:
Base-Base interactions energy: -150.696
where: short stacking energy: -59.985
Base-Backbone interact. energy: -0.379
local terms energy: -77.642440
where:
bonds (distance) C4'-P energy: -11.962
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -18.192
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -14.223
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -212.471880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.471880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.688381 (E_RNA)
where:
Base-Base interactions energy: -141.849
where: short stacking energy: -58.493
Base-Backbone interact. energy: -0.440
local terms energy: -70.399744
where:
bonds (distance) C4'-P energy: -13.713
bonds (distance) P-C4' energy: -16.611
flat angles C4'-P-C4' energy: -15.966
flat angles P-C4'-P energy: -10.181
tors. eta vs tors. theta energy: -13.929
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -216.845225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.845225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.976709 (E_RNA)
where:
Base-Base interactions energy: -140.336
where: short stacking energy: -55.120
Base-Backbone interact. energy: -0.442
local terms energy: -76.199184
where:
bonds (distance) C4'-P energy: -16.265
bonds (distance) P-C4' energy: -19.168
flat angles C4'-P-C4' energy: -16.878
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -12.196
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -176.782246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.782246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.736582 (E_RNA)
where:
Base-Base interactions energy: -124.355
where: short stacking energy: -50.628
Base-Backbone interact. energy: -0.398
local terms energy: -54.746989
where:
bonds (distance) C4'-P energy: -9.996
bonds (distance) P-C4' energy: -11.400
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -9.289
tors. eta vs tors. theta energy: -7.330
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -185.115769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.115769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.036192 (E_RNA)
where:
Base-Base interactions energy: -120.798
where: short stacking energy: -51.958
Base-Backbone interact. energy: -0.097
local terms energy: -65.141179
where:
bonds (distance) C4'-P energy: -9.937
bonds (distance) P-C4' energy: -12.479
flat angles C4'-P-C4' energy: -16.792
flat angles P-C4'-P energy: -11.354
tors. eta vs tors. theta energy: -14.579
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -186.134130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.753642 (E_RNA)
where:
Base-Base interactions energy: -124.660
where: short stacking energy: -46.483
Base-Backbone interact. energy: -0.350
local terms energy: -61.744122
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -12.871
flat angles P-C4'-P energy: -5.681
tors. eta vs tors. theta energy: -8.813
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -165.772055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.772055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.009709 (E_RNA)
where:
Base-Base interactions energy: -116.469
where: short stacking energy: -41.629
Base-Backbone interact. energy: -0.332
local terms energy: -50.208301
where:
bonds (distance) C4'-P energy: -10.018
bonds (distance) P-C4' energy: -9.861
flat angles C4'-P-C4' energy: -13.770
flat angles P-C4'-P energy: -7.957
tors. eta vs tors. theta energy: -8.601
Dist. restrs. and SS energy: 1.238 (S_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: -142.137622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.137622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.472854 (E_RNA)
where:
Base-Base interactions energy: -88.950
where: short stacking energy: -29.827
Base-Backbone interact. energy: -0.026
local terms energy: -59.630437
where:
bonds (distance) C4'-P energy: -13.461
bonds (distance) P-C4' energy: -11.649
flat angles C4'-P-C4' energy: -15.310
flat angles P-C4'-P energy: -12.347
tors. eta vs tors. theta energy: -6.862
Dist. restrs. and SS energy: 6.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -228.198260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.198260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.221223 (E_RNA)
where:
Base-Base interactions energy: -147.303
where: short stacking energy: -63.553
Base-Backbone interact. energy: -0.286
local terms energy: -80.861401
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -16.474
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -14.941
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -225.897987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.897987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.252477 (E_RNA)
where:
Base-Base interactions energy: -148.458
where: short stacking energy: -66.214
Base-Backbone interact. energy: -0.615
local terms energy: -77.179521
where:
bonds (distance) C4'-P energy: -14.815
bonds (distance) P-C4' energy: -16.958
flat angles C4'-P-C4' energy: -17.689
flat angles P-C4'-P energy: -12.506
tors. eta vs tors. theta energy: -15.211
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -213.509480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.509480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.661976 (E_RNA)
where:
Base-Base interactions energy: -136.679
where: short stacking energy: -54.860
Base-Backbone interact. energy: -0.814
local terms energy: -76.168446
where:
bonds (distance) C4'-P energy: -13.915
bonds (distance) P-C4' energy: -16.753
flat angles C4'-P-C4' energy: -16.072
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -17.926
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: 4, replica: 1
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -170.599560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.599560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.794737 (E_RNA)
where:
Base-Base interactions energy: -110.141
where: short stacking energy: -38.865
Base-Backbone interact. energy: -0.455
local terms energy: -61.523651
where:
bonds (distance) C4'-P energy: -12.248
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -14.561
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -8.389
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -176.338604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.338604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.395919 (E_RNA)
where:
Base-Base interactions energy: -116.031
where: short stacking energy: -45.602
Base-Backbone interact. energy: -0.427
local terms energy: -60.937580
where:
bonds (distance) C4'-P energy: -11.995
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -11.370
flat angles P-C4'-P energy: -9.023
tors. eta vs tors. theta energy: -11.511
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -145.643860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.643860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.923842 (E_RNA)
where:
Base-Base interactions energy: -90.433
where: short stacking energy: -31.868
Base-Backbone interact. energy: -0.665
local terms energy: -58.825603
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -10.563
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -7.443
Dist. restrs. and SS energy: 4.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -175.859352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.859352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.667229 (E_RNA)
where:
Base-Base interactions energy: -117.572
where: short stacking energy: -43.441
Base-Backbone interact. energy: -0.230
local terms energy: -58.865862
where:
bonds (distance) C4'-P energy: -14.909
bonds (distance) P-C4' energy: -12.164
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -7.109
tors. eta vs tors. theta energy: -7.955
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -127.487584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.487584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.707539 (E_RNA)
where:
Base-Base interactions energy: -80.794
where: short stacking energy: -37.963
Base-Backbone interact. energy: -0.068
local terms energy: -52.690642
where:
bonds (distance) C4'-P energy: -13.551
bonds (distance) P-C4' energy: -16.897
flat angles C4'-P-C4' energy: -10.723
flat angles P-C4'-P energy: -2.669
tors. eta vs tors. theta energy: -8.850
Dist. restrs. and SS energy: 5.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -237.394419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.394419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.855538 (E_RNA)
where:
Base-Base interactions energy: -155.206
where: short stacking energy: -64.477
Base-Backbone interact. energy: -0.189
local terms energy: -82.531861
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -17.901
flat angles C4'-P-C4' energy: -15.090
flat angles P-C4'-P energy: -15.584
tors. eta vs tors. theta energy: -18.023
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -226.948180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.948180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.505805 (E_RNA)
where:
Base-Base interactions energy: -144.193
where: short stacking energy: -61.541
Base-Backbone interact. energy: -0.149
local terms energy: -83.890158
where:
bonds (distance) C4'-P energy: -20.367
bonds (distance) P-C4' energy: -16.778
flat angles C4'-P-C4' energy: -17.090
flat angles P-C4'-P energy: -10.856
tors. eta vs tors. theta energy: -18.800
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -214.423852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.423852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.366603 (E_RNA)
where:
Base-Base interactions energy: -142.649
where: short stacking energy: -58.328
Base-Backbone interact. energy: -0.644
local terms energy: -72.073389
where:
bonds (distance) C4'-P energy: -13.188
bonds (distance) P-C4' energy: -13.829
flat angles C4'-P-C4' energy: -17.179
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -15.390
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -190.676012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.676012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.635520 (E_RNA)
where:
Base-Base interactions energy: -127.952
where: short stacking energy: -52.675
Base-Backbone interact. energy: -0.569
local terms energy: -63.280347
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -14.599
flat angles C4'-P-C4' energy: -17.428
flat angles P-C4'-P energy: -4.854
tors. eta vs tors. theta energy: -12.665
Dist. restrs. and SS energy: 0.960 (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: 98
Temperature: 1.157143
Total energy: -181.332043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.332043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.567386 (E_RNA)
where:
Base-Base interactions energy: -116.494
where: short stacking energy: -46.135
Base-Backbone interact. energy: 0.170
local terms energy: -65.243823
where:
bonds (distance) C4'-P energy: -12.405
bonds (distance) P-C4' energy: -13.831
flat angles C4'-P-C4' energy: -13.452
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -13.495
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 98
Temperature: 1.221429
Total energy: -148.216075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.216075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.446147 (E_RNA)
where:
Base-Base interactions energy: -97.065
where: short stacking energy: -34.354
Base-Backbone interact. energy: -0.935
local terms energy: -53.445666
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -9.710
flat angles C4'-P-C4' energy: -17.664
flat angles P-C4'-P energy: -7.994
tors. eta vs tors. theta energy: -4.868
Dist. restrs. and SS energy: 3.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -125.305608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.813843 (E_RNA)
where:
Base-Base interactions energy: -76.195
where: short stacking energy: -26.901
Base-Backbone interact. energy: -0.109
local terms energy: -53.510710
where:
bonds (distance) C4'-P energy: -12.617
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -11.589
flat angles P-C4'-P energy: -8.309
tors. eta vs tors. theta energy: -3.392
Dist. restrs. and SS energy: 4.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -158.755552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.755552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.761751 (E_RNA)
where:
Base-Base interactions energy: -99.538
where: short stacking energy: -39.770
Base-Backbone interact. energy: -0.053
local terms energy: -61.177207
where:
bonds (distance) C4'-P energy: -17.630
bonds (distance) P-C4' energy: -10.475
flat angles C4'-P-C4' energy: -10.756
flat angles P-C4'-P energy: -8.326
tors. eta vs tors. theta energy: -13.991
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -238.299441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.299441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.377183 (E_RNA)
where:
Base-Base interactions energy: -161.233
where: short stacking energy: -69.057
Base-Backbone interact. energy: -0.438
local terms energy: -76.857501
where:
bonds (distance) C4'-P energy: -14.430
bonds (distance) P-C4' energy: -17.801
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -9.823
tors. eta vs tors. theta energy: -16.719
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -214.335918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.335918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.853485 (E_RNA)
where:
Base-Base interactions energy: -141.313
where: short stacking energy: -54.357
Base-Backbone interact. energy: -0.608
local terms energy: -72.932681
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -12.794
flat angles P-C4'-P energy: -9.773
tors. eta vs tors. theta energy: -14.198
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -225.531339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.764991 (E_RNA)
where:
Base-Base interactions energy: -150.595
where: short stacking energy: -67.958
Base-Backbone interact. energy: -0.195
local terms energy: -74.975603
where:
bonds (distance) C4'-P energy: -14.061
bonds (distance) P-C4' energy: -16.167
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -10.066
tors. eta vs tors. theta energy: -18.343
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -190.312120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.312120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.849474 (E_RNA)
where:
Base-Base interactions energy: -121.361
where: short stacking energy: -44.638
Base-Backbone interact. energy: -0.456
local terms energy: -69.032546
where:
bonds (distance) C4'-P energy: -14.236
bonds (distance) P-C4' energy: -15.251
flat angles C4'-P-C4' energy: -17.566
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -10.841
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -184.689732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.689732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.961206 (E_RNA)
where:
Base-Base interactions energy: -115.477
where: short stacking energy: -56.252
Base-Backbone interact. energy: -0.203
local terms energy: -71.281344
where:
bonds (distance) C4'-P energy: -13.785
bonds (distance) P-C4' energy: -19.671
flat angles C4'-P-C4' energy: -15.043
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -12.338
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -158.460499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.460499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.435246 (E_RNA)
where:
Base-Base interactions energy: -108.755
where: short stacking energy: -38.291
Base-Backbone interact. energy: 2.104
local terms energy: -53.784174
where:
bonds (distance) C4'-P energy: -13.841
bonds (distance) P-C4' energy: -17.069
flat angles C4'-P-C4' energy: -12.559
flat angles P-C4'-P energy: -8.281
tors. eta vs tors. theta energy: -2.034
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: 7, replica: 2
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -122.694644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.694644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.457530 (E_RNA)
where:
Base-Base interactions energy: -83.720
where: short stacking energy: -32.584
Base-Backbone interact. energy: 0.740
local terms energy: -42.477727
where:
bonds (distance) C4'-P energy: -15.837
bonds (distance) P-C4' energy: -9.093
flat angles C4'-P-C4' energy: -12.235
flat angles P-C4'-P energy: 2.070
tors. eta vs tors. theta energy: -7.383
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -160.884752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.884752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.205971 (E_RNA)
where:
Base-Base interactions energy: -100.764
where: short stacking energy: -38.961
Base-Backbone interact. energy: -0.185
local terms energy: -62.257429
where:
bonds (distance) C4'-P energy: -12.074
bonds (distance) P-C4' energy: -16.695
flat angles C4'-P-C4' energy: -14.655
flat angles P-C4'-P energy: -7.875
tors. eta vs tors. theta energy: -10.958
Dist. restrs. and SS energy: 2.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -224.992891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.992891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.951273 (E_RNA)
where:
Base-Base interactions energy: -147.674
where: short stacking energy: -65.391
Base-Backbone interact. energy: -0.538
local terms energy: -77.739233
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -17.118
flat angles P-C4'-P energy: -10.734
tors. eta vs tors. theta energy: -17.995
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -201.289215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.140218 (E_RNA)
where:
Base-Base interactions energy: -127.233
where: short stacking energy: -50.106
Base-Backbone interact. energy: -0.729
local terms energy: -74.178094
where:
bonds (distance) C4'-P energy: -18.069
bonds (distance) P-C4' energy: -19.830
flat angles C4'-P-C4' energy: -17.156
flat angles P-C4'-P energy: -6.499
tors. eta vs tors. theta energy: -12.624
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -224.822365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.822365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.224188 (E_RNA)
where:
Base-Base interactions energy: -143.239
where: short stacking energy: -63.520
Base-Backbone interact. energy: -0.479
local terms energy: -81.637719
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -15.923
flat angles P-C4'-P energy: -9.393
tors. eta vs tors. theta energy: -20.648
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -195.077222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.077222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.534962 (E_RNA)
where:
Base-Base interactions energy: -129.211
where: short stacking energy: -50.178
Base-Backbone interact. energy: -0.352
local terms energy: -65.971986
where:
bonds (distance) C4'-P energy: -13.818
bonds (distance) P-C4' energy: -19.114
flat angles C4'-P-C4' energy: -13.424
flat angles P-C4'-P energy: -8.262
tors. eta vs tors. theta energy: -11.353
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: 5, replica: 1
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -180.320706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.320706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.600647 (E_RNA)
where:
Base-Base interactions energy: -119.700
where: short stacking energy: -49.790
Base-Backbone interact. energy: -0.324
local terms energy: -61.575986
where:
bonds (distance) C4'-P energy: -12.972
bonds (distance) P-C4' energy: -6.968
flat angles C4'-P-C4' energy: -14.469
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -13.432
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -170.128834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.128834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.801212 (E_RNA)
where:
Base-Base interactions energy: -108.232
where: short stacking energy: -40.230
Base-Backbone interact. energy: -1.724
local terms energy: -62.844601
where:
bonds (distance) C4'-P energy: -8.217
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -7.387
tors. eta vs tors. theta energy: -14.467
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -169.837845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.837845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.950842 (E_RNA)
where:
Base-Base interactions energy: -105.612
where: short stacking energy: -37.169
Base-Backbone interact. energy: -0.352
local terms energy: -66.986851
where:
bonds (distance) C4'-P energy: -14.120
bonds (distance) P-C4' energy: -15.848
flat angles C4'-P-C4' energy: -15.360
flat angles P-C4'-P energy: -6.431
tors. eta vs tors. theta energy: -15.228
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -104.202758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.202758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.888833 (E_RNA)
where:
Base-Base interactions energy: -56.819
where: short stacking energy: -27.714
Base-Backbone interact. energy: -0.384
local terms energy: -56.685724
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -19.405
flat angles C4'-P-C4' energy: -5.129
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -5.915
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: 1, replica: 3
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -231.710605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.710605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.047860 (E_RNA)
where:
Base-Base interactions energy: -148.383
where: short stacking energy: -63.257
Base-Backbone interact. energy: -1.159
local terms energy: -82.505269
where:
bonds (distance) C4'-P energy: -15.213
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -17.783
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -22.284
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: 7
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -231.043776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.043776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.904844 (E_RNA)
where:
Base-Base interactions energy: -156.218
where: short stacking energy: -73.446
Base-Backbone interact. energy: -0.545
local terms energy: -75.292653
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -8.106
flat angles C4'-P-C4' energy: -17.164
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: -20.036
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -202.014373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.014373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.138660 (E_RNA)
where:
Base-Base interactions energy: -130.203
where: short stacking energy: -49.153
Base-Backbone interact. energy: -0.515
local terms energy: -71.420891
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -16.386
flat angles P-C4'-P energy: -8.072
tors. eta vs tors. theta energy: -11.203
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -192.484172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.484172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.605786 (E_RNA)
where:
Base-Base interactions energy: -119.519
where: short stacking energy: -47.322
Base-Backbone interact. energy: 1.432
local terms energy: -75.518965
where:
bonds (distance) C4'-P energy: -16.130
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -13.397
flat angles P-C4'-P energy: -11.250
tors. eta vs tors. theta energy: -17.001
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: 5, replica: 1
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -192.850335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.850335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.565170 (E_RNA)
where:
Base-Base interactions energy: -127.387
where: short stacking energy: -47.814
Base-Backbone interact. energy: -0.311
local terms energy: -66.915894
where:
bonds (distance) C4'-P energy: -10.260
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -9.247
tors. eta vs tors. theta energy: -14.656
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -167.252375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.252375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.475826 (E_RNA)
where:
Base-Base interactions energy: -99.604
where: short stacking energy: -33.853
Base-Backbone interact. energy: -0.548
local terms energy: -71.323690
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -17.690
flat angles C4'-P-C4' energy: -16.407
flat angles P-C4'-P energy: -10.439
tors. eta vs tors. theta energy: -12.159
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: 7, replica: 8
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -169.317395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.317395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.704224 (E_RNA)
where:
Base-Base interactions energy: -116.846
where: short stacking energy: -41.751
Base-Backbone interact. energy: 2.045
local terms energy: -54.903039
where:
bonds (distance) C4'-P energy: -10.492
bonds (distance) P-C4' energy: -15.816
flat angles C4'-P-C4' energy: -11.839
flat angles P-C4'-P energy: -8.772
tors. eta vs tors. theta energy: -7.984
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -95.299627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.299627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.890797 (E_RNA)
where:
Base-Base interactions energy: -58.231
where: short stacking energy: -25.292
Base-Backbone interact. energy: 0.326
local terms energy: -44.986704
where:
bonds (distance) C4'-P energy: -10.774
bonds (distance) P-C4' energy: -14.654
flat angles C4'-P-C4' energy: -11.105
flat angles P-C4'-P energy: -6.924
tors. eta vs tors. theta energy: -1.529
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: 7
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -235.195185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.195185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.865970 (E_RNA)
where:
Base-Base interactions energy: -157.701
where: short stacking energy: -72.183
Base-Backbone interact. energy: -0.917
local terms energy: -77.247569
where:
bonds (distance) C4'-P energy: -16.906
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -17.943
flat angles P-C4'-P energy: -5.641
tors. eta vs tors. theta energy: -18.626
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: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -222.835451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.835451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.055860 (E_RNA)
where:
Base-Base interactions energy: -150.906
where: short stacking energy: -61.568
Base-Backbone interact. energy: -0.611
local terms energy: -72.539119
where:
bonds (distance) C4'-P energy: -9.093
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -13.311
flat angles P-C4'-P energy: -14.118
tors. eta vs tors. theta energy: -18.462
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: 3, replica: 4
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -218.800264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.800264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.535443 (E_RNA)
where:
Base-Base interactions energy: -148.019
where: short stacking energy: -70.897
Base-Backbone interact. energy: -0.173
local terms energy: -71.343457
where:
bonds (distance) C4'-P energy: -11.914
bonds (distance) P-C4' energy: -16.070
flat angles C4'-P-C4' energy: -14.745
flat angles P-C4'-P energy: -11.094
tors. eta vs tors. theta energy: -17.520
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -195.873196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.873196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.939618 (E_RNA)
where:
Base-Base interactions energy: -132.163
where: short stacking energy: -48.071
Base-Backbone interact. energy: 1.626
local terms energy: -65.402038
where:
bonds (distance) C4'-P energy: -14.960
bonds (distance) P-C4' energy: -15.074
flat angles C4'-P-C4' energy: -15.449
flat angles P-C4'-P energy: -6.204
tors. eta vs tors. theta energy: -13.714
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -197.253733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.253733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.580100 (E_RNA)
where:
Base-Base interactions energy: -128.757
where: short stacking energy: -46.702
Base-Backbone interact. energy: -0.564
local terms energy: -68.259000
where:
bonds (distance) C4'-P energy: -16.526
bonds (distance) P-C4' energy: -16.608
flat angles C4'-P-C4' energy: -15.931
flat angles P-C4'-P energy: -5.249
tors. eta vs tors. theta energy: -13.945
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: 5
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -162.535738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.535738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.952011 (E_RNA)
where:
Base-Base interactions energy: -100.698
where: short stacking energy: -32.998
Base-Backbone interact. energy: -0.415
local terms energy: -65.839620
where:
bonds (distance) C4'-P energy: -14.005
bonds (distance) P-C4' energy: -11.556
flat angles C4'-P-C4' energy: -12.528
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -12.197
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -163.830350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.830350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.394638 (E_RNA)
where:
Base-Base interactions energy: -105.160
where: short stacking energy: -38.449
Base-Backbone interact. energy: -1.367
local terms energy: -59.867438
where:
bonds (distance) C4'-P energy: -12.993
bonds (distance) P-C4' energy: -14.784
flat angles C4'-P-C4' energy: -14.481
flat angles P-C4'-P energy: -8.485
tors. eta vs tors. theta energy: -9.125
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -82.340743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.340743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.769300 (E_RNA)
where:
Base-Base interactions energy: -50.937
where: short stacking energy: -26.596
Base-Backbone interact. energy: -0.655
local terms energy: -47.177950
where:
bonds (distance) C4'-P energy: -13.718
bonds (distance) P-C4' energy: -11.725
flat angles C4'-P-C4' energy: -10.681
flat angles P-C4'-P energy: -5.817
tors. eta vs tors. theta energy: -5.237
Dist. restrs. and SS energy: 16.429 (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: 7
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -237.764566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.764566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.972687 (E_RNA)
where:
Base-Base interactions energy: -159.384
where: short stacking energy: -73.796
Base-Backbone interact. energy: -0.480
local terms energy: -78.108833
where:
bonds (distance) C4'-P energy: -13.230
bonds (distance) P-C4' energy: -18.137
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -8.414
tors. eta vs tors. theta energy: -21.988
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -223.723157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.723157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.904575 (E_RNA)
where:
Base-Base interactions energy: -148.347
where: short stacking energy: -68.510
Base-Backbone interact. energy: -0.189
local terms energy: -75.367868
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -13.170
flat angles C4'-P-C4' energy: -17.418
flat angles P-C4'-P energy: -9.418
tors. eta vs tors. theta energy: -18.950
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -214.987096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.987096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.517049 (E_RNA)
where:
Base-Base interactions energy: -138.586
where: short stacking energy: -54.270
Base-Backbone interact. energy: 0.230
local terms energy: -77.161452
where:
bonds (distance) C4'-P energy: -12.964
bonds (distance) P-C4' energy: -17.408
flat angles C4'-P-C4' energy: -16.368
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -16.687
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: 1
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -220.072855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.072855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.295645 (E_RNA)
where:
Base-Base interactions energy: -141.089
where: short stacking energy: -58.102
Base-Backbone interact. energy: -0.379
local terms energy: -78.827580
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -15.580
flat angles C4'-P-C4' energy: -18.148
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -15.356
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -189.088015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.088015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.552127 (E_RNA)
where:
Base-Base interactions energy: -124.185
where: short stacking energy: -44.034
Base-Backbone interact. energy: 1.694
local terms energy: -67.060763
where:
bonds (distance) C4'-P energy: -13.924
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -15.415
flat angles P-C4'-P energy: -8.409
tors. eta vs tors. theta energy: -15.271
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -167.577506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.577506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.901483 (E_RNA)
where:
Base-Base interactions energy: -115.245
where: short stacking energy: -43.552
Base-Backbone interact. energy: -1.024
local terms energy: -52.632269
where:
bonds (distance) C4'-P energy: -13.478
bonds (distance) P-C4' energy: -10.657
flat angles C4'-P-C4' energy: -14.743
flat angles P-C4'-P energy: -3.674
tors. eta vs tors. theta energy: -10.080
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: 5
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -178.885478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.939018 (E_RNA)
where:
Base-Base interactions energy: -117.590
where: short stacking energy: -45.084
Base-Backbone interact. energy: -0.555
local terms energy: -62.793222
where:
bonds (distance) C4'-P energy: -10.819
bonds (distance) P-C4' energy: -19.917
flat angles C4'-P-C4' energy: -16.296
flat angles P-C4'-P energy: -5.095
tors. eta vs tors. theta energy: -10.665
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -114.360774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.360774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.604434 (E_RNA)
where:
Base-Base interactions energy: -79.520
where: short stacking energy: -29.802
Base-Backbone interact. energy: 0.899
local terms energy: -42.015524
where:
bonds (distance) C4'-P energy: -8.717
bonds (distance) P-C4' energy: -11.798
flat angles C4'-P-C4' energy: -9.615
flat angles P-C4'-P energy: -8.215
tors. eta vs tors. theta energy: -3.671
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -238.150153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.150153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.605587 (E_RNA)
where:
Base-Base interactions energy: -158.845
where: short stacking energy: -73.385
Base-Backbone interact. energy: -0.342
local terms energy: -79.418898
where:
bonds (distance) C4'-P energy: -14.219
bonds (distance) P-C4' energy: -16.257
flat angles C4'-P-C4' energy: -16.474
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -18.786
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: 4
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -227.024939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.024939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.111168 (E_RNA)
where:
Base-Base interactions energy: -147.156
where: short stacking energy: -64.722
Base-Backbone interact. energy: -0.267
local terms energy: -79.688030
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -17.121
flat angles C4'-P-C4' energy: -13.834
flat angles P-C4'-P energy: -11.638
tors. eta vs tors. theta energy: -17.573
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -221.201682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.201682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.311215 (E_RNA)
where:
Base-Base interactions energy: -145.972
where: short stacking energy: -62.851
Base-Backbone interact. energy: -0.326
local terms energy: -75.013228
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -17.983
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -16.864
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: 3
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -198.908080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.908080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.142584 (E_RNA)
where:
Base-Base interactions energy: -130.398
where: short stacking energy: -49.968
Base-Backbone interact. energy: -0.468
local terms energy: -68.277292
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -14.280
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -10.275
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -185.722423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.722423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.748364 (E_RNA)
where:
Base-Base interactions energy: -124.119
where: short stacking energy: -41.686
Base-Backbone interact. energy: -0.697
local terms energy: -60.932307
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -8.670
flat angles C4'-P-C4' energy: -15.015
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -10.359
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: 6, replica: 8
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -160.305862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.305862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.252399 (E_RNA)
where:
Base-Base interactions energy: -112.891
where: short stacking energy: -39.804
Base-Backbone interact. energy: 1.338
local terms energy: -50.699549
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -12.994
flat angles C4'-P-C4' energy: -13.706
flat angles P-C4'-P energy: -2.879
tors. eta vs tors. theta energy: -8.736
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -159.950692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.950692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.061560 (E_RNA)
where:
Base-Base interactions energy: -106.312
where: short stacking energy: -36.857
Base-Backbone interact. energy: -0.924
local terms energy: -54.825415
where:
bonds (distance) C4'-P energy: -8.780
bonds (distance) P-C4' energy: -13.531
flat angles C4'-P-C4' energy: -13.192
flat angles P-C4'-P energy: -8.295
tors. eta vs tors. theta energy: -11.028
Dist. restrs. and SS energy: 2.111 (S_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: 104
Temperature: 1.350000
Total energy: -125.654090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.654090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.270486 (E_RNA)
where:
Base-Base interactions energy: -85.296
where: short stacking energy: -31.249
Base-Backbone interact. energy: -0.061
local terms energy: -45.362584
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -18.529
flat angles C4'-P-C4' energy: 0.028
flat angles P-C4'-P energy: -7.275
tors. eta vs tors. theta energy: -2.773
Dist. restrs. and SS energy: 4.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -241.685244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.685244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.829474 (E_RNA)
where:
Base-Base interactions energy: -157.324
where: short stacking energy: -72.647
Base-Backbone interact. energy: -0.311
local terms energy: -84.209588
where:
bonds (distance) C4'-P energy: -17.556
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -16.657
flat angles P-C4'-P energy: -13.145
tors. eta vs tors. theta energy: -17.360
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -214.311800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.311800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.613597 (E_RNA)
where:
Base-Base interactions energy: -142.642
where: short stacking energy: -60.538
Base-Backbone interact. energy: -0.453
local terms energy: -71.518863
where:
bonds (distance) C4'-P energy: -14.065
bonds (distance) P-C4' energy: -15.004
flat angles C4'-P-C4' energy: -14.331
flat angles P-C4'-P energy: -9.233
tors. eta vs tors. theta energy: -18.886
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -217.620787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.620787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.062296 (E_RNA)
where:
Base-Base interactions energy: -141.237
where: short stacking energy: -60.712
Base-Backbone interact. energy: 0.439
local terms energy: -78.264188
where:
bonds (distance) C4'-P energy: -14.273
bonds (distance) P-C4' energy: -19.129
flat angles C4'-P-C4' energy: -17.011
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -15.389
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -203.871090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.871090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.082297 (E_RNA)
where:
Base-Base interactions energy: -134.474
where: short stacking energy: -55.791
Base-Backbone interact. energy: -0.498
local terms energy: -69.110882
where:
bonds (distance) C4'-P energy: -12.248
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -14.817
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -10.558
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -183.289444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.289444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.346023 (E_RNA)
where:
Base-Base interactions energy: -125.691
where: short stacking energy: -42.022
Base-Backbone interact. energy: -0.205
local terms energy: -57.450738
where:
bonds (distance) C4'-P energy: -8.862
bonds (distance) P-C4' energy: -13.667
flat angles C4'-P-C4' energy: -12.959
flat angles P-C4'-P energy: -11.725
tors. eta vs tors. theta energy: -10.237
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -163.297026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.297026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.150647 (E_RNA)
where:
Base-Base interactions energy: -105.953
where: short stacking energy: -30.305
Base-Backbone interact. energy: 0.773
local terms energy: -59.971233
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -16.854
flat angles C4'-P-C4' energy: -11.449
flat angles P-C4'-P energy: -4.964
tors. eta vs tors. theta energy: -9.192
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -176.895215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.895215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.552246 (E_RNA)
where:
Base-Base interactions energy: -113.138
where: short stacking energy: -35.292
Base-Backbone interact. energy: -0.683
local terms energy: -63.730946
where:
bonds (distance) C4'-P energy: -12.418
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -17.094
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -10.402
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: 8, replica: 2
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -116.910524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.910524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.832879 (E_RNA)
where:
Base-Base interactions energy: -86.375
where: short stacking energy: -36.309
Base-Backbone interact. energy: -0.185
local terms energy: -40.272472
where:
bonds (distance) C4'-P energy: -12.845
bonds (distance) P-C4' energy: -8.438
flat angles C4'-P-C4' energy: -13.293
flat angles P-C4'-P energy: -3.478
tors. eta vs tors. theta energy: -2.219
Dist. restrs. and SS energy: 9.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -237.362125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.634604 (E_RNA)
where:
Base-Base interactions energy: -156.407
where: short stacking energy: -73.107
Base-Backbone interact. energy: -0.098
local terms energy: -81.530201
where:
bonds (distance) C4'-P energy: -13.030
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -15.857
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -22.250
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -221.025466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.025466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.319226 (E_RNA)
where:
Base-Base interactions energy: -146.011
where: short stacking energy: -57.251
Base-Backbone interact. energy: 1.499
local terms energy: -76.807302
where:
bonds (distance) C4'-P energy: -14.317
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -13.425
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -18.292
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -199.971963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.971963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.652257 (E_RNA)
where:
Base-Base interactions energy: -130.688
where: short stacking energy: -57.655
Base-Backbone interact. energy: -0.591
local terms energy: -69.373368
where:
bonds (distance) C4'-P energy: -10.978
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -17.612
flat angles P-C4'-P energy: -10.642
tors. eta vs tors. theta energy: -13.885
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: 4
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -198.492421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.492421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.469346 (E_RNA)
where:
Base-Base interactions energy: -123.451
where: short stacking energy: -47.952
Base-Backbone interact. energy: -0.073
local terms energy: -76.945827
where:
bonds (distance) C4'-P energy: -16.774
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -16.382
flat angles P-C4'-P energy: -13.950
tors. eta vs tors. theta energy: -13.265
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -193.272894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.272894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.497920 (E_RNA)
where:
Base-Base interactions energy: -140.485
where: short stacking energy: -56.570
Base-Backbone interact. energy: -0.112
local terms energy: -52.900868
where:
bonds (distance) C4'-P energy: -9.068
bonds (distance) P-C4' energy: -9.277
flat angles C4'-P-C4' energy: -13.919
flat angles P-C4'-P energy: -10.448
tors. eta vs tors. theta energy: -10.190
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -163.732764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.732764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.950654 (E_RNA)
where:
Base-Base interactions energy: -104.472
where: short stacking energy: -38.215
Base-Backbone interact. energy: -0.970
local terms energy: -63.508627
where:
bonds (distance) C4'-P energy: -15.018
bonds (distance) P-C4' energy: -15.859
flat angles C4'-P-C4' energy: -11.252
flat angles P-C4'-P energy: -9.458
tors. eta vs tors. theta energy: -11.922
Dist. restrs. and SS energy: 5.218 (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: 5
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -179.671180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.671180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.857475 (E_RNA)
where:
Base-Base interactions energy: -117.918
where: short stacking energy: -50.116
Base-Backbone interact. energy: 2.716
local terms energy: -66.698881
where:
bonds (distance) C4'-P energy: -10.467
bonds (distance) P-C4' energy: -15.800
flat angles C4'-P-C4' energy: -16.416
flat angles P-C4'-P energy: -8.980
tors. eta vs tors. theta energy: -15.035
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -122.534565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.534565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.737360 (E_RNA)
where:
Base-Base interactions energy: -68.778
where: short stacking energy: -27.944
Base-Backbone interact. energy: -0.041
local terms energy: -59.918008
where:
bonds (distance) C4'-P energy: -15.963
bonds (distance) P-C4' energy: -15.870
flat angles C4'-P-C4' energy: -12.910
flat angles P-C4'-P energy: -6.788
tors. eta vs tors. theta energy: -8.387
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -233.757453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.757453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.956795 (E_RNA)
where:
Base-Base interactions energy: -156.722
where: short stacking energy: -68.726
Base-Backbone interact. energy: 0.998
local terms energy: -78.232268
where:
bonds (distance) C4'-P energy: -14.144
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -14.225
flat angles P-C4'-P energy: -10.896
tors. eta vs tors. theta energy: -21.906
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: 1
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -216.095388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.095388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.271332 (E_RNA)
where:
Base-Base interactions energy: -139.293
where: short stacking energy: -55.835
Base-Backbone interact. energy: -0.363
local terms energy: -76.724128
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -18.189
flat angles C4'-P-C4' energy: -18.745
flat angles P-C4'-P energy: -9.151
tors. eta vs tors. theta energy: -14.627
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -212.423772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.423772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.787140 (E_RNA)
where:
Base-Base interactions energy: -133.562
where: short stacking energy: -50.964
Base-Backbone interact. energy: -1.027
local terms energy: -79.220197
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -19.178
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -15.604
tors. eta vs tors. theta energy: -10.990
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -201.905944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.905944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.358122 (E_RNA)
where:
Base-Base interactions energy: -135.094
where: short stacking energy: -57.536
Base-Backbone interact. energy: -0.223
local terms energy: -67.041601
where:
bonds (distance) C4'-P energy: -16.432
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -13.189
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -10.335
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -184.707686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.707686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.994777 (E_RNA)
where:
Base-Base interactions energy: -120.993
where: short stacking energy: -42.869
Base-Backbone interact. energy: -0.166
local terms energy: -65.289995
where:
bonds (distance) C4'-P energy: -7.318
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -13.609
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -13.028
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -171.916986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.916986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.322423 (E_RNA)
where:
Base-Base interactions energy: -118.528
where: short stacking energy: -47.379
Base-Backbone interact. energy: -0.359
local terms energy: -54.395375
where:
bonds (distance) C4'-P energy: -6.357
bonds (distance) P-C4' energy: -18.281
flat angles C4'-P-C4' energy: -13.881
flat angles P-C4'-P energy: -5.724
tors. eta vs tors. theta energy: -10.152
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -152.850108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.850108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.527621 (E_RNA)
where:
Base-Base interactions energy: -106.264
where: short stacking energy: -42.163
Base-Backbone interact. energy: -0.699
local terms energy: -50.564671
where:
bonds (distance) C4'-P energy: -15.382
bonds (distance) P-C4' energy: -13.670
flat angles C4'-P-C4' energy: -10.083
flat angles P-C4'-P energy: -8.170
tors. eta vs tors. theta energy: -3.261
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: 8, replica: 2
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -112.502766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.502766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.937203 (E_RNA)
where:
Base-Base interactions energy: -76.777
where: short stacking energy: -30.058
Base-Backbone interact. energy: -0.057
local terms energy: -46.103009
where:
bonds (distance) C4'-P energy: -10.873
bonds (distance) P-C4' energy: -14.028
flat angles C4'-P-C4' energy: -11.049
flat angles P-C4'-P energy: -4.526
tors. eta vs tors. theta energy: -5.626
Dist. restrs. and SS energy: 10.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -226.826460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.826460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.092049 (E_RNA)
where:
Base-Base interactions energy: -146.764
where: short stacking energy: -61.867
Base-Backbone interact. energy: 0.531
local terms energy: -80.859111
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -19.961
flat angles C4'-P-C4' energy: -13.780
flat angles P-C4'-P energy: -12.200
tors. eta vs tors. theta energy: -17.086
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -206.896848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.896848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.325074 (E_RNA)
where:
Base-Base interactions energy: -136.897
where: short stacking energy: -55.350
Base-Backbone interact. energy: -0.312
local terms energy: -70.116500
where:
bonds (distance) C4'-P energy: -11.675
bonds (distance) P-C4' energy: -17.822
flat angles C4'-P-C4' energy: -16.731
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -11.846
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: 6
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -206.097577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.097577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.658833 (E_RNA)
where:
Base-Base interactions energy: -139.753
where: short stacking energy: -59.781
Base-Backbone interact. energy: -1.020
local terms energy: -67.292759
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -16.862
flat angles C4'-P-C4' energy: -5.802
flat angles P-C4'-P energy: -10.331
tors. eta vs tors. theta energy: -14.420
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -194.880671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.880671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.127874 (E_RNA)
where:
Base-Base interactions energy: -139.895
where: short stacking energy: -57.723
Base-Backbone interact. energy: -0.091
local terms energy: -55.339418
where:
bonds (distance) C4'-P energy: -13.465
bonds (distance) P-C4' energy: -13.666
flat angles C4'-P-C4' energy: -9.220
flat angles P-C4'-P energy: -4.936
tors. eta vs tors. theta energy: -14.052
Dist. restrs. and SS energy: 0.247 (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: 4
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -208.202247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.202247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.995661 (E_RNA)
where:
Base-Base interactions energy: -134.633
where: short stacking energy: -55.154
Base-Backbone interact. energy: -0.240
local terms energy: -74.122936
where:
bonds (distance) C4'-P energy: -16.844
bonds (distance) P-C4' energy: -17.483
flat angles C4'-P-C4' energy: -12.652
flat angles P-C4'-P energy: -11.546
tors. eta vs tors. theta energy: -15.598
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -191.189619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.189619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.023545 (E_RNA)
where:
Base-Base interactions energy: -125.157
where: short stacking energy: -50.935
Base-Backbone interact. energy: -0.904
local terms energy: -65.962340
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -16.333
flat angles C4'-P-C4' energy: -16.130
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: -13.109
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: 7, replica: 2
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -118.129887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.129887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.988189 (E_RNA)
where:
Base-Base interactions energy: -73.163
where: short stacking energy: -20.141
Base-Backbone interact. energy: -1.353
local terms energy: -46.472659
where:
bonds (distance) C4'-P energy: -7.012
bonds (distance) P-C4' energy: -16.635
flat angles C4'-P-C4' energy: -10.334
flat angles P-C4'-P energy: -9.794
tors. eta vs tors. theta energy: -2.697
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: 8, replica: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -157.798533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.798533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.660745 (E_RNA)
where:
Base-Base interactions energy: -114.079
where: short stacking energy: -36.847
Base-Backbone interact. energy: -1.129
local terms energy: -44.452884
where:
bonds (distance) C4'-P energy: -8.286
bonds (distance) P-C4' energy: -8.674
flat angles C4'-P-C4' energy: -8.437
flat angles P-C4'-P energy: -9.862
tors. eta vs tors. theta energy: -9.194
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -231.349440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.349440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.478871 (E_RNA)
where:
Base-Base interactions energy: -156.503
where: short stacking energy: -65.422
Base-Backbone interact. energy: 0.249
local terms energy: -75.224707
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -19.154
flat angles C4'-P-C4' energy: -12.913
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -16.637
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -227.725930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.725930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.985487 (E_RNA)
where:
Base-Base interactions energy: -147.352
where: short stacking energy: -57.824
Base-Backbone interact. energy: -0.530
local terms energy: -80.929723
where:
bonds (distance) C4'-P energy: -15.814
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -19.830
flat angles P-C4'-P energy: -14.134
tors. eta vs tors. theta energy: -14.082
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -208.474238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.474238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.597021 (E_RNA)
where:
Base-Base interactions energy: -139.085
where: short stacking energy: -54.450
Base-Backbone interact. energy: 2.243
local terms energy: -71.754990
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -13.119
flat angles C4'-P-C4' energy: -14.134
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -15.734
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -201.918525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.918525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.592112 (E_RNA)
where:
Base-Base interactions energy: -132.974
where: short stacking energy: -52.060
Base-Backbone interact. energy: -0.174
local terms energy: -70.444266
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -13.205
flat angles C4'-P-C4' energy: -17.904
flat angles P-C4'-P energy: -10.585
tors. eta vs tors. theta energy: -14.137
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -187.734242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.734242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.391053 (E_RNA)
where:
Base-Base interactions energy: -122.519
where: short stacking energy: -43.573
Base-Backbone interact. energy: 1.108
local terms energy: -66.980602
where:
bonds (distance) C4'-P energy: -18.454
bonds (distance) P-C4' energy: -15.869
flat angles C4'-P-C4' energy: -12.091
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -7.818
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: 6, replica: 5
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -195.059743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.059743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.021722 (E_RNA)
where:
Base-Base interactions energy: -128.293
where: short stacking energy: -54.252
Base-Backbone interact. energy: 1.197
local terms energy: -68.925343
where:
bonds (distance) C4'-P energy: -13.039
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -14.302
flat angles P-C4'-P energy: -10.467
tors. eta vs tors. theta energy: -14.959
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: 7, replica: 2
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -130.479659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.479659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.599765 (E_RNA)
where:
Base-Base interactions energy: -87.119
where: short stacking energy: -38.491
Base-Backbone interact. energy: -0.162
local terms energy: -48.318554
where:
bonds (distance) C4'-P energy: -13.879
bonds (distance) P-C4' energy: -13.142
flat angles C4'-P-C4' energy: -9.453
flat angles P-C4'-P energy: -4.323
tors. eta vs tors. theta energy: -7.521
Dist. restrs. and SS energy: 5.120 (S_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: 109
Temperature: 1.350000
Total energy: -146.612920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.612920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.215747 (E_RNA)
where:
Base-Base interactions energy: -98.019
where: short stacking energy: -37.214
Base-Backbone interact. energy: -0.799
local terms energy: -52.265553
where:
bonds (distance) C4'-P energy: -13.064
bonds (distance) P-C4' energy: -12.017
flat angles C4'-P-C4' energy: -17.169
flat angles P-C4'-P energy: -3.384
tors. eta vs tors. theta energy: -6.630
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -222.713043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.713043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.831274 (E_RNA)
where:
Base-Base interactions energy: -140.656
where: short stacking energy: -55.209
Base-Backbone interact. energy: -0.438
local terms energy: -83.642819
where:
bonds (distance) C4'-P energy: -15.345
bonds (distance) P-C4' energy: -19.890
flat angles C4'-P-C4' energy: -18.561
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -16.103
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -231.174068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.174068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.763107 (E_RNA)
where:
Base-Base interactions energy: -147.995
where: short stacking energy: -62.090
Base-Backbone interact. energy: -0.383
local terms energy: -83.385316
where:
bonds (distance) C4'-P energy: -15.921
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -17.260
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -18.665
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -212.486083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.486083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.831371 (E_RNA)
where:
Base-Base interactions energy: -133.025
where: short stacking energy: -48.866
Base-Backbone interact. energy: -0.938
local terms energy: -78.868154
where:
bonds (distance) C4'-P energy: -18.178
bonds (distance) P-C4' energy: -20.492
flat angles C4'-P-C4' energy: -14.389
flat angles P-C4'-P energy: -13.183
tors. eta vs tors. theta energy: -12.627
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -210.633051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.633051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.756542 (E_RNA)
where:
Base-Base interactions energy: -143.341
where: short stacking energy: -60.926
Base-Backbone interact. energy: 0.004
local terms energy: -67.419375
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -11.379
flat angles C4'-P-C4' energy: -15.813
flat angles P-C4'-P energy: -9.093
tors. eta vs tors. theta energy: -15.603
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: 5
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -204.093246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.093246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.592297 (E_RNA)
where:
Base-Base interactions energy: -139.531
where: short stacking energy: -54.305
Base-Backbone interact. energy: -0.429
local terms energy: -64.632407
where:
bonds (distance) C4'-P energy: -8.769
bonds (distance) P-C4' energy: -15.085
flat angles C4'-P-C4' energy: -17.505
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -10.871
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: 6, replica: 3
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -184.816122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.816122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.093746 (E_RNA)
where:
Base-Base interactions energy: -124.055
where: short stacking energy: -48.798
Base-Backbone interact. energy: -0.044
local terms energy: -60.995046
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -16.757
flat angles C4'-P-C4' energy: -14.339
flat angles P-C4'-P energy: -4.761
tors. eta vs tors. theta energy: -9.619
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: 7, replica: 8
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -140.769660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.769660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.148632 (E_RNA)
where:
Base-Base interactions energy: -84.755
where: short stacking energy: -26.596
Base-Backbone interact. energy: -0.863
local terms energy: -57.530463
where:
bonds (distance) C4'-P energy: -15.903
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -8.392
flat angles P-C4'-P energy: -9.277
tors. eta vs tors. theta energy: -6.859
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -124.064303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.064303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.382279 (E_RNA)
where:
Base-Base interactions energy: -79.426
where: short stacking energy: -18.533
Base-Backbone interact. energy: -0.539
local terms energy: -50.606724
where:
bonds (distance) C4'-P energy: -9.492
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -12.015
flat angles P-C4'-P energy: -5.958
tors. eta vs tors. theta energy: -5.434
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -215.958778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.958778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.991556 (E_RNA)
where:
Base-Base interactions energy: -138.334
where: short stacking energy: -57.540
Base-Backbone interact. energy: -0.199
local terms energy: -78.688735
where:
bonds (distance) C4'-P energy: -14.231
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -18.888
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -15.313
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -235.262301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.262301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.368034 (E_RNA)
where:
Base-Base interactions energy: -151.971
where: short stacking energy: -68.344
Base-Backbone interact. energy: -0.269
local terms energy: -83.146126
where:
bonds (distance) C4'-P energy: -13.847
bonds (distance) P-C4' energy: -18.861
flat angles C4'-P-C4' energy: -17.898
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -21.672
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -210.845141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.845141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.448552 (E_RNA)
where:
Base-Base interactions energy: -138.825
where: short stacking energy: -51.106
Base-Backbone interact. energy: -1.018
local terms energy: -71.606163
where:
bonds (distance) C4'-P energy: -14.993
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -16.898
flat angles P-C4'-P energy: -8.776
tors. eta vs tors. theta energy: -13.289
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -195.535071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.535071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.569940 (E_RNA)
where:
Base-Base interactions energy: -130.542
where: short stacking energy: -51.926
Base-Backbone interact. energy: -0.680
local terms energy: -64.347962
where:
bonds (distance) C4'-P energy: -9.516
bonds (distance) P-C4' energy: -18.592
flat angles C4'-P-C4' energy: -14.234
flat angles P-C4'-P energy: -11.204
tors. eta vs tors. theta energy: -10.802
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: 5, replica: 4
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -205.915263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.915263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.309106 (E_RNA)
where:
Base-Base interactions energy: -136.015
where: short stacking energy: -53.995
Base-Backbone interact. energy: -0.236
local terms energy: -70.057592
where:
bonds (distance) C4'-P energy: -18.274
bonds (distance) P-C4' energy: -17.293
flat angles C4'-P-C4' energy: -12.399
flat angles P-C4'-P energy: -6.334
tors. eta vs tors. theta energy: -15.758
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: 6, replica: 3
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -179.156677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.156677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.839273 (E_RNA)
where:
Base-Base interactions energy: -127.104
where: short stacking energy: -51.684
Base-Backbone interact. energy: -0.168
local terms energy: -54.500859
where:
bonds (distance) C4'-P energy: -9.044
bonds (distance) P-C4' energy: -16.896
flat angles C4'-P-C4' energy: -13.620
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -4.748
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -138.711458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.711458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.201377 (E_RNA)
where:
Base-Base interactions energy: -86.567
where: short stacking energy: -35.368
Base-Backbone interact. energy: -0.672
local terms energy: -60.961772
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -19.197
flat angles C4'-P-C4' energy: -19.461
flat angles P-C4'-P energy: -2.943
tors. eta vs tors. theta energy: -5.490
Dist. restrs. and SS energy: 9.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -98.380572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.380572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.985640 (E_RNA)
where:
Base-Base interactions energy: -62.668
where: short stacking energy: -23.098
Base-Backbone interact. energy: -0.427
local terms energy: -49.890470
where:
bonds (distance) C4'-P energy: -18.917
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -3.471
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: -1.432
Dist. restrs. and SS energy: 14.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -232.879962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.879962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.944657 (E_RNA)
where:
Base-Base interactions energy: -151.573
where: short stacking energy: -69.744
Base-Backbone interact. energy: -0.134
local terms energy: -82.012943
where:
bonds (distance) C4'-P energy: -16.516
bonds (distance) P-C4' energy: -16.258
flat angles C4'-P-C4' energy: -15.206
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -22.199
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -215.954778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.954778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.372969 (E_RNA)
where:
Base-Base interactions energy: -140.138
where: short stacking energy: -61.969
Base-Backbone interact. energy: -0.502
local terms energy: -78.044894
where:
bonds (distance) C4'-P energy: -14.368
bonds (distance) P-C4' energy: -16.710
flat angles C4'-P-C4' energy: -16.939
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -14.832
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -211.457991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.457991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.392429 (E_RNA)
where:
Base-Base interactions energy: -135.487
where: short stacking energy: -58.669
Base-Backbone interact. energy: -0.871
local terms energy: -76.033682
where:
bonds (distance) C4'-P energy: -16.670
bonds (distance) P-C4' energy: -14.548
flat angles C4'-P-C4' energy: -17.959
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -14.145
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -184.673392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.673392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.957980 (E_RNA)
where:
Base-Base interactions energy: -124.735
where: short stacking energy: -46.252
Base-Backbone interact. energy: -0.567
local terms energy: -60.655737
where:
bonds (distance) C4'-P energy: -11.912
bonds (distance) P-C4' energy: -17.538
flat angles C4'-P-C4' energy: -17.677
flat angles P-C4'-P energy: -6.778
tors. eta vs tors. theta energy: -6.751
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 112
Temperature: 1.157143
Total energy: -200.950093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.950093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.595004 (E_RNA)
where:
Base-Base interactions energy: -131.441
where: short stacking energy: -58.591
Base-Backbone interact. energy: -0.332
local terms energy: -69.821807
where:
bonds (distance) C4'-P energy: -11.490
bonds (distance) P-C4' energy: -17.242
flat angles C4'-P-C4' energy: -13.799
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -15.205
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -174.618228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.618228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.817622 (E_RNA)
where:
Base-Base interactions energy: -113.071
where: short stacking energy: -42.175
Base-Backbone interact. energy: 0.927
local terms energy: -63.765950
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -15.926
flat angles C4'-P-C4' energy: -13.251
flat angles P-C4'-P energy: -11.754
tors. eta vs tors. theta energy: -7.895
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -118.161366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.161366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.788454 (E_RNA)
where:
Base-Base interactions energy: -70.233
where: short stacking energy: -24.762
Base-Backbone interact. energy: -0.969
local terms energy: -51.586646
where:
bonds (distance) C4'-P energy: -11.052
bonds (distance) P-C4' energy: -17.975
flat angles C4'-P-C4' energy: -8.555
flat angles P-C4'-P energy: -2.097
tors. eta vs tors. theta energy: -11.908
Dist. restrs. and SS energy: 4.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -91.787002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.787002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.428928 (E_RNA)
where:
Base-Base interactions energy: -60.756
where: short stacking energy: -25.972
Base-Backbone interact. energy: -0.381
local terms energy: -45.292080
where:
bonds (distance) C4'-P energy: -8.725
bonds (distance) P-C4' energy: -14.741
flat angles C4'-P-C4' energy: -8.289
flat angles P-C4'-P energy: -11.850
tors. eta vs tors. theta energy: -1.688
Dist. restrs. and SS energy: 14.642 (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: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -232.752689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.752689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.926879 (E_RNA)
where:
Base-Base interactions energy: -154.836
where: short stacking energy: -67.206
Base-Backbone interact. energy: -0.150
local terms energy: -78.876735
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -18.973
flat angles C4'-P-C4' energy: -14.435
flat angles P-C4'-P energy: -11.760
tors. eta vs tors. theta energy: -18.460
Dist. restrs. and SS energy: 0.174 (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: 6
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -211.155874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.155874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.247031 (E_RNA)
where:
Base-Base interactions energy: -139.795
where: short stacking energy: -55.270
Base-Backbone interact. energy: -1.025
local terms energy: -70.426788
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -14.761
flat angles C4'-P-C4' energy: -14.054
flat angles P-C4'-P energy: -10.756
tors. eta vs tors. theta energy: -16.177
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -223.179646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.179646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.403996 (E_RNA)
where:
Base-Base interactions energy: -141.448
where: short stacking energy: -65.305
Base-Backbone interact. energy: -0.430
local terms energy: -82.962715
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -17.553
flat angles P-C4'-P energy: -12.629
tors. eta vs tors. theta energy: -15.138
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -188.788792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.788792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.817710 (E_RNA)
where:
Base-Base interactions energy: -124.709
where: short stacking energy: -45.050
Base-Backbone interact. energy: -0.071
local terms energy: -65.037395
where:
bonds (distance) C4'-P energy: -12.681
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -11.661
flat angles P-C4'-P energy: -8.848
tors. eta vs tors. theta energy: -11.555
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -187.508090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.508090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.605153 (E_RNA)
where:
Base-Base interactions energy: -127.976
where: short stacking energy: -51.675
Base-Backbone interact. energy: -0.923
local terms energy: -59.705589
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -14.010
flat angles C4'-P-C4' energy: -9.779
flat angles P-C4'-P energy: -5.156
tors. eta vs tors. theta energy: -12.422
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -179.549731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.549731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.791135 (E_RNA)
where:
Base-Base interactions energy: -120.059
where: short stacking energy: -50.673
Base-Backbone interact. energy: -0.116
local terms energy: -70.187853
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -16.405
flat angles P-C4'-P energy: -9.820
tors. eta vs tors. theta energy: -13.050
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.571 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -140.560182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.560182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.988769 (E_RNA)
where:
Base-Base interactions energy: -84.674
where: short stacking energy: -30.757
Base-Backbone interact. energy: 0.176
local terms energy: -59.491088
where:
bonds (distance) C4'-P energy: -18.550
bonds (distance) P-C4' energy: -16.319
flat angles C4'-P-C4' energy: -7.045
flat angles P-C4'-P energy: -8.218
tors. eta vs tors. theta energy: -9.359
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -131.687339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.687339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.924316 (E_RNA)
where:
Base-Base interactions energy: -75.003
where: short stacking energy: -27.958
Base-Backbone interact. energy: -0.601
local terms energy: -62.320319
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -15.163
flat angles C4'-P-C4' energy: -16.180
flat angles P-C4'-P energy: -7.973
tors. eta vs tors. theta energy: -6.490
Dist. restrs. and SS energy: 6.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -243.328896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.328896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.588132 (E_RNA)
where:
Base-Base interactions energy: -159.618
where: short stacking energy: -70.926
Base-Backbone interact. energy: -0.301
local terms energy: -86.363043
where:
bonds (distance) C4'-P energy: -16.935
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -17.645
flat angles P-C4'-P energy: -10.817
tors. eta vs tors. theta energy: -21.562
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -221.264805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.264805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.571390 (E_RNA)
where:
Base-Base interactions energy: -145.913
where: short stacking energy: -59.086
Base-Backbone interact. energy: -0.782
local terms energy: -74.875807
where:
bonds (distance) C4'-P energy: -15.296
bonds (distance) P-C4' energy: -17.145
flat angles C4'-P-C4' energy: -15.274
flat angles P-C4'-P energy: -12.807
tors. eta vs tors. theta energy: -14.355
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: 1
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -222.770270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.770270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.972362 (E_RNA)
where:
Base-Base interactions energy: -151.140
where: short stacking energy: -64.647
Base-Backbone interact. energy: -0.771
local terms energy: -71.197353
where:
bonds (distance) C4'-P energy: -11.201
bonds (distance) P-C4' energy: -20.725
flat angles C4'-P-C4' energy: -14.058
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -12.485
Dist. restrs. and SS energy: 0.202 (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: 4
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -195.713741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.713741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.977200 (E_RNA)
where:
Base-Base interactions energy: -128.005
where: short stacking energy: -53.020
Base-Backbone interact. energy: 0.902
local terms energy: -72.907991
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -20.193
flat angles C4'-P-C4' energy: -15.126
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -11.305
Dist. restrs. and SS energy: 4.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -185.975859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.975859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.806358 (E_RNA)
where:
Base-Base interactions energy: -127.526
where: short stacking energy: -49.718
Base-Backbone interact. energy: -0.739
local terms energy: -58.541503
where:
bonds (distance) C4'-P energy: -11.959
bonds (distance) P-C4' energy: -16.720
flat angles C4'-P-C4' energy: -13.390
flat angles P-C4'-P energy: -3.937
tors. eta vs tors. theta energy: -12.536
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -170.604660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.604660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.514398 (E_RNA)
where:
Base-Base interactions energy: -106.929
where: short stacking energy: -46.079
Base-Backbone interact. energy: -0.166
local terms energy: -67.419322
where:
bonds (distance) C4'-P energy: -14.028
bonds (distance) P-C4' energy: -14.018
flat angles C4'-P-C4' energy: -15.194
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: -12.071
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -138.264325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.264325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.212688 (E_RNA)
where:
Base-Base interactions energy: -102.339
where: short stacking energy: -40.887
Base-Backbone interact. energy: -0.340
local terms energy: -44.533620
where:
bonds (distance) C4'-P energy: -5.855
bonds (distance) P-C4' energy: -10.498
flat angles C4'-P-C4' energy: -14.300
flat angles P-C4'-P energy: -6.593
tors. eta vs tors. theta energy: -7.288
Dist. restrs. and SS energy: 8.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -108.211982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.211982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.097242 (E_RNA)
where:
Base-Base interactions energy: -67.946
where: short stacking energy: -20.429
Base-Backbone interact. energy: -0.404
local terms energy: -47.188307
where:
bonds (distance) C4'-P energy: -10.189
bonds (distance) P-C4' energy: -16.299
flat angles C4'-P-C4' energy: -12.355
flat angles P-C4'-P energy: -9.418
tors. eta vs tors. theta energy: 1.074
Dist. restrs. and SS energy: 6.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -236.787662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.787662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.152201 (E_RNA)
where:
Base-Base interactions energy: -157.353
where: short stacking energy: -74.223
Base-Backbone interact. energy: -0.250
local terms energy: -81.300490
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -16.594
flat angles C4'-P-C4' energy: -15.438
flat angles P-C4'-P energy: -12.051
tors. eta vs tors. theta energy: -18.950
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -221.786773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.786773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.177369 (E_RNA)
where:
Base-Base interactions energy: -155.637
where: short stacking energy: -70.141
Base-Backbone interact. energy: -0.559
local terms energy: -68.486285
where:
bonds (distance) C4'-P energy: -8.619
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -15.548
flat angles P-C4'-P energy: -8.951
tors. eta vs tors. theta energy: -16.003
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -215.628272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.628272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.342617 (E_RNA)
where:
Base-Base interactions energy: -148.276
where: short stacking energy: -55.151
Base-Backbone interact. energy: -1.168
local terms energy: -66.898416
where:
bonds (distance) C4'-P energy: -12.021
bonds (distance) P-C4' energy: -15.254
flat angles C4'-P-C4' energy: -17.220
flat angles P-C4'-P energy: -7.735
tors. eta vs tors. theta energy: -14.670
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -198.159666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.159666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.988756 (E_RNA)
where:
Base-Base interactions energy: -131.914
where: short stacking energy: -46.080
Base-Backbone interact. energy: -0.291
local terms energy: -67.651758
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -15.325
flat angles P-C4'-P energy: -5.791
tors. eta vs tors. theta energy: -11.765
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -195.332187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.332187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.261519 (E_RNA)
where:
Base-Base interactions energy: -132.274
where: short stacking energy: -62.288
Base-Backbone interact. energy: -0.367
local terms energy: -63.620457
where:
bonds (distance) C4'-P energy: -11.272
bonds (distance) P-C4' energy: -8.823
flat angles C4'-P-C4' energy: -15.417
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -18.166
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: 6, replica: 3
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -173.966225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.966225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.083981 (E_RNA)
where:
Base-Base interactions energy: -119.570
where: short stacking energy: -44.548
Base-Backbone interact. energy: -0.338
local terms energy: -57.512747
where:
bonds (distance) C4'-P energy: -14.665
bonds (distance) P-C4' energy: -18.750
flat angles C4'-P-C4' energy: -14.513
flat angles P-C4'-P energy: -3.625
tors. eta vs tors. theta energy: -5.960
Dist. restrs. and SS energy: 3.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -157.895764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.895764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.510433 (E_RNA)
where:
Base-Base interactions energy: -101.343
where: short stacking energy: -41.152
Base-Backbone interact. energy: -0.377
local terms energy: -63.789748
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -12.539
flat angles C4'-P-C4' energy: -15.900
flat angles P-C4'-P energy: -5.216
tors. eta vs tors. theta energy: -13.181
Dist. restrs. and SS energy: 7.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -103.277846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.277846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.378332 (E_RNA)
where:
Base-Base interactions energy: -62.069
where: short stacking energy: -20.127
Base-Backbone interact. energy: 0.742
local terms energy: -52.259496
where:
bonds (distance) C4'-P energy: -11.111
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -9.539
flat angles P-C4'-P energy: -10.901
tors. eta vs tors. theta energy: -2.580
Dist. restrs. and SS energy: 8.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -222.397490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.397490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.711265 (E_RNA)
where:
Base-Base interactions energy: -144.079
where: short stacking energy: -60.824
Base-Backbone interact. energy: 0.055
local terms energy: -78.686714
where:
bonds (distance) C4'-P energy: -17.250
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -14.744
flat angles P-C4'-P energy: -11.801
tors. eta vs tors. theta energy: -17.296
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -237.197707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.197707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.511240 (E_RNA)
where:
Base-Base interactions energy: -156.090
where: short stacking energy: -71.989
Base-Backbone interact. energy: -0.324
local terms energy: -81.097248
where:
bonds (distance) C4'-P energy: -15.797
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -16.534
flat angles P-C4'-P energy: -12.978
tors. eta vs tors. theta energy: -20.460
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -216.244979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.244979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.556844 (E_RNA)
where:
Base-Base interactions energy: -142.654
where: short stacking energy: -60.466
Base-Backbone interact. energy: 0.021
local terms energy: -73.923631
where:
bonds (distance) C4'-P energy: -17.589
bonds (distance) P-C4' energy: -15.913
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -10.914
tors. eta vs tors. theta energy: -13.807
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -201.281856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.281856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.500264 (E_RNA)
where:
Base-Base interactions energy: -146.648
where: short stacking energy: -55.077
Base-Backbone interact. energy: -0.219
local terms energy: -54.633255
where:
bonds (distance) C4'-P energy: -7.821
bonds (distance) P-C4' energy: -10.832
flat angles C4'-P-C4' energy: -14.281
flat angles P-C4'-P energy: -9.171
tors. eta vs tors. theta energy: -12.528
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -194.564844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.564844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.452905 (E_RNA)
where:
Base-Base interactions energy: -123.075
where: short stacking energy: -54.200
Base-Backbone interact. energy: -0.042
local terms energy: -73.335560
where:
bonds (distance) C4'-P energy: -17.423
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -14.246
flat angles P-C4'-P energy: -9.662
tors. eta vs tors. theta energy: -15.621
Dist. restrs. and SS energy: 1.888 (S_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: 116
Temperature: 1.221429
Total energy: -159.236675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.236675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.545455 (E_RNA)
where:
Base-Base interactions energy: -98.561
where: short stacking energy: -33.691
Base-Backbone interact. energy: -0.068
local terms energy: -66.916171
where:
bonds (distance) C4'-P energy: -18.193
bonds (distance) P-C4' energy: -16.522
flat angles C4'-P-C4' energy: -17.043
flat angles P-C4'-P energy: -9.130
tors. eta vs tors. theta energy: -6.028
Dist. restrs. and SS energy: 6.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -128.171331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.359908 (E_RNA)
where:
Base-Base interactions energy: -77.645
where: short stacking energy: -32.409
Base-Backbone interact. energy: -0.652
local terms energy: -56.421594
where:
bonds (distance) C4'-P energy: -10.563
bonds (distance) P-C4' energy: -16.517
flat angles C4'-P-C4' energy: -14.406
flat angles P-C4'-P energy: -6.909
tors. eta vs tors. theta energy: -8.026
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -102.189373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.189373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.137079 (E_RNA)
where:
Base-Base interactions energy: -57.331
where: short stacking energy: -26.030
Base-Backbone interact. energy: -0.137
local terms energy: -51.668429
where:
bonds (distance) C4'-P energy: -16.259
bonds (distance) P-C4' energy: -15.854
flat angles C4'-P-C4' energy: -5.575
flat angles P-C4'-P energy: -8.582
tors. eta vs tors. theta energy: -5.398
Dist. restrs. and SS energy: 6.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -229.325321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.325321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.517336 (E_RNA)
where:
Base-Base interactions energy: -148.437
where: short stacking energy: -68.369
Base-Backbone interact. energy: -0.958
local terms energy: -80.198966
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -19.308
flat angles C4'-P-C4' energy: -15.909
flat angles P-C4'-P energy: -13.756
tors. eta vs tors. theta energy: -15.942
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -211.405780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.405780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.438202 (E_RNA)
where:
Base-Base interactions energy: -139.004
where: short stacking energy: -64.039
Base-Backbone interact. energy: -0.220
local terms energy: -72.213938
where:
bonds (distance) C4'-P energy: -15.630
bonds (distance) P-C4' energy: -15.196
flat angles C4'-P-C4' energy: -15.493
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -13.519
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: 3, replica: 7
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -220.079959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.079959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.297109 (E_RNA)
where:
Base-Base interactions energy: -146.063
where: short stacking energy: -59.351
Base-Backbone interact. energy: -0.215
local terms energy: -74.020022
where:
bonds (distance) C4'-P energy: -13.268
bonds (distance) P-C4' energy: -14.412
flat angles C4'-P-C4' energy: -17.058
flat angles P-C4'-P energy: -11.016
tors. eta vs tors. theta energy: -18.266
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -212.678183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.678183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.942251 (E_RNA)
where:
Base-Base interactions energy: -144.137
where: short stacking energy: -55.660
Base-Backbone interact. energy: -0.303
local terms energy: -68.502451
where:
bonds (distance) C4'-P energy: -11.815
bonds (distance) P-C4' energy: -15.938
flat angles C4'-P-C4' energy: -14.681
flat angles P-C4'-P energy: -12.702
tors. eta vs tors. theta energy: -13.367
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -186.508950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.508950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.558551 (E_RNA)
where:
Base-Base interactions energy: -124.543
where: short stacking energy: -49.488
Base-Backbone interact. energy: 0.322
local terms energy: -65.337933
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -12.699
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -8.813
tors. eta vs tors. theta energy: -13.351
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: 3
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -173.745506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.745506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.098546 (E_RNA)
where:
Base-Base interactions energy: -107.701
where: short stacking energy: -35.296
Base-Backbone interact. energy: -0.080
local terms energy: -68.317501
where:
bonds (distance) C4'-P energy: -14.625
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -19.756
flat angles P-C4'-P energy: -8.697
tors. eta vs tors. theta energy: -8.463
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: 8
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -152.261610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.261610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.718352 (E_RNA)
where:
Base-Base interactions energy: -100.317
where: short stacking energy: -44.432
Base-Backbone interact. energy: -0.643
local terms energy: -55.758465
where:
bonds (distance) C4'-P energy: -6.747
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -12.352
flat angles P-C4'-P energy: -12.456
tors. eta vs tors. theta energy: -7.995
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: 8, replica: 2
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -103.279171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.279171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.470149 (E_RNA)
where:
Base-Base interactions energy: -66.382
where: short stacking energy: -31.077
Base-Backbone interact. energy: -0.030
local terms energy: -48.133663
where:
bonds (distance) C4'-P energy: -7.936
bonds (distance) P-C4' energy: -17.870
flat angles C4'-P-C4' energy: -7.971
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -3.688
Dist. restrs. and SS energy: 11.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -235.034452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.034452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.703714 (E_RNA)
where:
Base-Base interactions energy: -158.453
where: short stacking energy: -71.342
Base-Backbone interact. energy: -0.837
local terms energy: -77.759921
where:
bonds (distance) C4'-P energy: -18.446
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -15.816
flat angles P-C4'-P energy: -11.390
tors. eta vs tors. theta energy: -14.113
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -222.018247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.018247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.274451 (E_RNA)
where:
Base-Base interactions energy: -146.383
where: short stacking energy: -62.314
Base-Backbone interact. energy: -0.306
local terms energy: -75.585636
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -10.941
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -16.456
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: 118
Temperature: 1.028571
Total energy: -208.475648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.475648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.944784 (E_RNA)
where:
Base-Base interactions energy: -141.506
where: short stacking energy: -58.313
Base-Backbone interact. energy: 0.390
local terms energy: -68.618584
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -14.752
flat angles P-C4'-P energy: -7.706
tors. eta vs tors. theta energy: -16.196
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -223.348665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.348665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.741752 (E_RNA)
where:
Base-Base interactions energy: -149.774
where: short stacking energy: -67.375
Base-Backbone interact. energy: -0.223
local terms energy: -73.744470
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -15.820
flat angles P-C4'-P energy: -11.407
tors. eta vs tors. theta energy: -17.831
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: 5, replica: 3
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -173.446490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.446490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.957228 (E_RNA)
where:
Base-Base interactions energy: -117.502
where: short stacking energy: -44.836
Base-Backbone interact. energy: -0.056
local terms energy: -58.399698
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -12.434
flat angles C4'-P-C4' energy: -16.655
flat angles P-C4'-P energy: -10.188
tors. eta vs tors. theta energy: -4.208
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -193.197926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.197926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.483183 (E_RNA)
where:
Base-Base interactions energy: -126.973
where: short stacking energy: -51.845
Base-Backbone interact. energy: -0.047
local terms energy: -66.462903
where:
bonds (distance) C4'-P energy: -15.428
bonds (distance) P-C4' energy: -15.013
flat angles C4'-P-C4' energy: -16.240
flat angles P-C4'-P energy: -9.131
tors. eta vs tors. theta energy: -10.651
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -160.291743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.291743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.155386 (E_RNA)
where:
Base-Base interactions energy: -97.019
where: short stacking energy: -35.002
Base-Backbone interact. energy: -0.340
local terms energy: -66.795733
where:
bonds (distance) C4'-P energy: -19.208
bonds (distance) P-C4' energy: -15.675
flat angles C4'-P-C4' energy: -13.483
flat angles P-C4'-P energy: -10.256
tors. eta vs tors. theta energy: -8.174
Dist. restrs. and SS energy: 3.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -96.129845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.129845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.381722 (E_RNA)
where:
Base-Base interactions energy: -50.889
where: short stacking energy: -24.455
Base-Backbone interact. energy: 0.556
local terms energy: -54.388152
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -15.681
flat angles C4'-P-C4' energy: -11.810
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -3.785
Dist. restrs. and SS energy: 8.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -230.389122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.689927 (E_RNA)
where:
Base-Base interactions energy: -152.684
where: short stacking energy: -66.814
Base-Backbone interact. energy: -1.427
local terms energy: -77.448260
where:
bonds (distance) C4'-P energy: -12.381
bonds (distance) P-C4' energy: -21.113
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -8.922
tors. eta vs tors. theta energy: -17.666
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -209.173619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.173619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.517050 (E_RNA)
where:
Base-Base interactions energy: -134.337
where: short stacking energy: -58.020
Base-Backbone interact. energy: 0.083
local terms energy: -75.263139
where:
bonds (distance) C4'-P energy: -12.212
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -16.621
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -16.441
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -219.025177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.025177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.281779 (E_RNA)
where:
Base-Base interactions energy: -144.641
where: short stacking energy: -56.181
Base-Backbone interact. energy: -0.270
local terms energy: -75.651459
where:
bonds (distance) C4'-P energy: -18.114
bonds (distance) P-C4' energy: -15.293
flat angles C4'-P-C4' energy: -16.164
flat angles P-C4'-P energy: -11.059
tors. eta vs tors. theta energy: -15.020
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -213.227226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.227226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.245154 (E_RNA)
where:
Base-Base interactions energy: -152.090
where: short stacking energy: -60.767
Base-Backbone interact. energy: 0.534
local terms energy: -61.689225
where:
bonds (distance) C4'-P energy: -8.178
bonds (distance) P-C4' energy: -15.350
flat angles C4'-P-C4' energy: -11.578
flat angles P-C4'-P energy: -12.829
tors. eta vs tors. theta energy: -13.754
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -178.277825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.277825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.214167 (E_RNA)
where:
Base-Base interactions energy: -121.944
where: short stacking energy: -50.385
Base-Backbone interact. energy: -0.200
local terms energy: -60.456103
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -14.775
flat angles P-C4'-P energy: -7.663
tors. eta vs tors. theta energy: -5.275
Dist. restrs. and SS energy: 3.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -185.545630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.545630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.014723 (E_RNA)
where:
Base-Base interactions energy: -122.466
where: short stacking energy: -51.377
Base-Backbone interact. energy: 1.735
local terms energy: -65.284113
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -17.730
flat angles C4'-P-C4' energy: -10.420
flat angles P-C4'-P energy: -10.074
tors. eta vs tors. theta energy: -10.578
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -135.818150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.818150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.679006 (E_RNA)
where:
Base-Base interactions energy: -91.827
where: short stacking energy: -30.819
Base-Backbone interact. energy: -0.335
local terms energy: -46.516392
where:
bonds (distance) C4'-P energy: -9.400
bonds (distance) P-C4' energy: -18.595
flat angles C4'-P-C4' energy: -1.968
flat angles P-C4'-P energy: -10.390
tors. eta vs tors. theta energy: -6.164
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -72.717207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.717207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.135469 (E_RNA)
where:
Base-Base interactions energy: -45.883
where: short stacking energy: -17.937
Base-Backbone interact. energy: -0.667
local terms energy: -35.585492
where:
bonds (distance) C4'-P energy: -12.679
bonds (distance) P-C4' energy: -15.703
flat angles C4'-P-C4' energy: -8.214
flat angles P-C4'-P energy: 0.285
tors. eta vs tors. theta energy: 0.726
Dist. restrs. and SS energy: 9.418 (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: 120
Temperature: 0.900000
Total energy: -221.224326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.224326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.788722 (E_RNA)
where:
Base-Base interactions energy: -146.780
where: short stacking energy: -60.175
Base-Backbone interact. energy: -0.346
local terms energy: -74.661938
where:
bonds (distance) C4'-P energy: -15.071
bonds (distance) P-C4' energy: -21.106
flat angles C4'-P-C4' energy: -15.200
flat angles P-C4'-P energy: -7.258
tors. eta vs tors. theta energy: -16.026
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: 2, replica: 1
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -218.412182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.412182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.456809 (E_RNA)
where:
Base-Base interactions energy: -149.712
where: short stacking energy: -68.184
Base-Backbone interact. energy: -0.832
local terms energy: -68.912863
where:
bonds (distance) C4'-P energy: -10.025
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -14.963
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -14.461
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -217.139926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.139926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.428898 (E_RNA)
where:
Base-Base interactions energy: -144.327
where: short stacking energy: -55.265
Base-Backbone interact. energy: -0.854
local terms energy: -73.759808
where:
bonds (distance) C4'-P energy: -14.516
bonds (distance) P-C4' energy: -17.063
flat angles C4'-P-C4' energy: -17.059
flat angles P-C4'-P energy: -10.987
tors. eta vs tors. theta energy: -14.135
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -202.751462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.751462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.610681 (E_RNA)
where:
Base-Base interactions energy: -141.705
where: short stacking energy: -50.375
Base-Backbone interact. energy: -0.265
local terms energy: -61.640551
where:
bonds (distance) C4'-P energy: -10.525
bonds (distance) P-C4' energy: -19.011
flat angles C4'-P-C4' energy: -9.121
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -10.901
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: 4
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -189.973134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.973134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.487319 (E_RNA)
where:
Base-Base interactions energy: -126.183
where: short stacking energy: -51.416
Base-Backbone interact. energy: -0.222
local terms energy: -64.082257
where:
bonds (distance) C4'-P energy: -11.438
bonds (distance) P-C4' energy: -12.815
flat angles C4'-P-C4' energy: -12.738
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: -14.215
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: 3
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -172.340545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.340545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.564794 (E_RNA)
where:
Base-Base interactions energy: -117.191
where: short stacking energy: -38.661
Base-Backbone interact. energy: -0.138
local terms energy: -55.235685
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -11.597
flat angles C4'-P-C4' energy: -12.013
flat angles P-C4'-P energy: -8.406
tors. eta vs tors. theta energy: -7.552
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: 7, replica: 8
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -112.360009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.360009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.609610 (E_RNA)
where:
Base-Base interactions energy: -65.776
where: short stacking energy: -28.648
Base-Backbone interact. energy: -0.833
local terms energy: -51.000774
where:
bonds (distance) C4'-P energy: -12.140
bonds (distance) P-C4' energy: -14.744
flat angles C4'-P-C4' energy: -6.524
flat angles P-C4'-P energy: -11.357
tors. eta vs tors. theta energy: -6.235
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -99.536150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.536150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.176161 (E_RNA)
where:
Base-Base interactions energy: -62.946
where: short stacking energy: -22.873
Base-Backbone interact. energy: -0.570
local terms energy: -42.894644
where:
bonds (distance) C4'-P energy: -11.011
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -12.911
flat angles P-C4'-P energy: -4.905
tors. eta vs tors. theta energy: 3.747
Dist. restrs. and SS energy: 6.640 (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: 5
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -223.050295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.050295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.441876 (E_RNA)
where:
Base-Base interactions energy: -144.420
where: short stacking energy: -62.059
Base-Backbone interact. energy: -0.314
local terms energy: -78.707773
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -18.753
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -14.372
tors. eta vs tors. theta energy: -15.113
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: 6
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -217.323749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.323749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.402477 (E_RNA)
where:
Base-Base interactions energy: -151.244
where: short stacking energy: -57.267
Base-Backbone interact. energy: -0.560
local terms energy: -65.760277
where:
bonds (distance) C4'-P energy: -15.200
bonds (distance) P-C4' energy: -12.719
flat angles C4'-P-C4' energy: -10.309
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -14.782
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -209.199558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.199558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.238616 (E_RNA)
where:
Base-Base interactions energy: -141.038
where: short stacking energy: -53.680
Base-Backbone interact. energy: -0.687
local terms energy: -72.201117
where:
bonds (distance) C4'-P energy: -15.071
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -15.903
flat angles P-C4'-P energy: -13.621
tors. eta vs tors. theta energy: -11.877
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.688 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -199.287768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.287768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.333702 (E_RNA)
where:
Base-Base interactions energy: -139.927
where: short stacking energy: -60.687
Base-Backbone interact. energy: -0.230
local terms energy: -59.176691
where:
bonds (distance) C4'-P energy: -9.466
bonds (distance) P-C4' energy: -9.178
flat angles C4'-P-C4' energy: -16.740
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -14.016
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -198.888165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.888165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.391634 (E_RNA)
where:
Base-Base interactions energy: -138.357
where: short stacking energy: -60.494
Base-Backbone interact. energy: -0.070
local terms energy: -60.964694
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -10.207
flat angles C4'-P-C4' energy: -12.325
flat angles P-C4'-P energy: -9.285
tors. eta vs tors. theta energy: -13.762
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -188.358681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.358681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.778138 (E_RNA)
where:
Base-Base interactions energy: -123.873
where: short stacking energy: -47.848
Base-Backbone interact. energy: -0.038
local terms energy: -64.866844
where:
bonds (distance) C4'-P energy: -9.115
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -18.913
flat angles P-C4'-P energy: -10.418
tors. eta vs tors. theta energy: -7.310
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: 7, replica: 8
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -94.579686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.579686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.832569 (E_RNA)
where:
Base-Base interactions energy: -61.333
where: short stacking energy: -22.421
Base-Backbone interact. energy: -0.762
local terms energy: -41.737021
where:
bonds (distance) C4'-P energy: -11.783
bonds (distance) P-C4' energy: -11.990
flat angles C4'-P-C4' energy: -11.912
flat angles P-C4'-P energy: -6.929
tors. eta vs tors. theta energy: 0.878
Dist. restrs. and SS energy: 9.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -63.941527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -63.941527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -72.708945 (E_RNA)
where:
Base-Base interactions energy: -34.473
where: short stacking energy: -4.454
Base-Backbone interact. energy: -0.703
local terms energy: -37.532235
where:
bonds (distance) C4'-P energy: -11.333
bonds (distance) P-C4' energy: -12.911
flat angles C4'-P-C4' energy: -11.652
flat angles P-C4'-P energy: -5.079
tors. eta vs tors. theta energy: 3.443
Dist. restrs. and SS energy: 8.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -214.883083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.883083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.092607 (E_RNA)
where:
Base-Base interactions energy: -142.565
where: short stacking energy: -54.468
Base-Backbone interact. energy: -0.280
local terms energy: -72.247879
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -16.700
flat angles C4'-P-C4' energy: -15.519
flat angles P-C4'-P energy: -11.326
tors. eta vs tors. theta energy: -13.685
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: 6
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -208.011628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.011628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.232477 (E_RNA)
where:
Base-Base interactions energy: -137.112
where: short stacking energy: -53.686
Base-Backbone interact. energy: -0.456
local terms energy: -70.664944
where:
bonds (distance) C4'-P energy: -11.690
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -18.729
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -12.229
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: 122
Temperature: 1.028571
Total energy: -199.502749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.502749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.591086 (E_RNA)
where:
Base-Base interactions energy: -134.025
where: short stacking energy: -51.666
Base-Backbone interact. energy: -0.639
local terms energy: -68.396424
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -11.355
flat angles P-C4'-P energy: -5.991
tors. eta vs tors. theta energy: -13.694
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -200.376112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.376112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.693862 (E_RNA)
where:
Base-Base interactions energy: -134.301
where: short stacking energy: -57.971
Base-Backbone interact. energy: -0.126
local terms energy: -66.266851
where:
bonds (distance) C4'-P energy: -12.848
bonds (distance) P-C4' energy: -18.366
flat angles C4'-P-C4' energy: -16.312
flat angles P-C4'-P energy: -4.750
tors. eta vs tors. theta energy: -13.990
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -197.522108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.522108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.174006 (E_RNA)
where:
Base-Base interactions energy: -129.235
where: short stacking energy: -54.514
Base-Backbone interact. energy: -0.150
local terms energy: -69.789417
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -17.228
flat angles C4'-P-C4' energy: -14.556
flat angles P-C4'-P energy: -8.783
tors. eta vs tors. theta energy: -13.676
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -181.518736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.518736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.916932 (E_RNA)
where:
Base-Base interactions energy: -119.310
where: short stacking energy: -46.891
Base-Backbone interact. energy: 0.731
local terms energy: -63.338565
where:
bonds (distance) C4'-P energy: -14.476
bonds (distance) P-C4' energy: -20.422
flat angles C4'-P-C4' energy: -13.177
flat angles P-C4'-P energy: -6.600
tors. eta vs tors. theta energy: -8.663
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -103.364501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.364501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.643243 (E_RNA)
where:
Base-Base interactions energy: -64.732
where: short stacking energy: -24.138
Base-Backbone interact. energy: -0.262
local terms energy: -45.649014
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -9.370
flat angles C4'-P-C4' energy: -12.651
flat angles P-C4'-P energy: -4.296
tors. eta vs tors. theta energy: -5.814
Dist. restrs. and SS energy: 7.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -85.734824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.734824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.726962 (E_RNA)
where:
Base-Base interactions energy: -65.781
where: short stacking energy: -29.473
Base-Backbone interact. energy: 3.117
local terms energy: -38.062388
where:
bonds (distance) C4'-P energy: -14.305
bonds (distance) P-C4' energy: -9.199
flat angles C4'-P-C4' energy: -12.807
flat angles P-C4'-P energy: 0.574
tors. eta vs tors. theta energy: -2.325
Dist. restrs. and SS energy: 14.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -211.470929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.470929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.495791 (E_RNA)
where:
Base-Base interactions energy: -148.591
where: short stacking energy: -57.804
Base-Backbone interact. energy: 1.725
local terms energy: -64.748330
where:
bonds (distance) C4'-P energy: -13.862
bonds (distance) P-C4' energy: -11.430
flat angles C4'-P-C4' energy: -16.960
flat angles P-C4'-P energy: -9.483
tors. eta vs tors. theta energy: -13.014
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -224.603852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.603852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.761860 (E_RNA)
where:
Base-Base interactions energy: -143.960
where: short stacking energy: -64.153
Base-Backbone interact. energy: -0.430
local terms energy: -80.717848
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -16.865
flat angles P-C4'-P energy: -13.205
tors. eta vs tors. theta energy: -17.771
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -208.418525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.418525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.716390 (E_RNA)
where:
Base-Base interactions energy: -136.781
where: short stacking energy: -56.267
Base-Backbone interact. energy: -0.394
local terms energy: -71.601194
where:
bonds (distance) C4'-P energy: -14.371
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -12.782
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -16.410
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -193.015833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.015833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.246256 (E_RNA)
where:
Base-Base interactions energy: -129.904
where: short stacking energy: -51.614
Base-Backbone interact. energy: -0.074
local terms energy: -65.267640
where:
bonds (distance) C4'-P energy: -9.833
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -10.924
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: -15.631
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: 4
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -199.589109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.589109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.797627 (E_RNA)
where:
Base-Base interactions energy: -131.385
where: short stacking energy: -48.592
Base-Backbone interact. energy: -0.045
local terms energy: -68.368122
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -13.927
flat angles C4'-P-C4' energy: -12.696
flat angles P-C4'-P energy: -6.688
tors. eta vs tors. theta energy: -18.976
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: 3
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -202.017531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.017531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.185313 (E_RNA)
where:
Base-Base interactions energy: -131.159
where: short stacking energy: -45.882
Base-Backbone interact. energy: -0.305
local terms energy: -70.720849
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -13.998
flat angles C4'-P-C4' energy: -16.282
flat angles P-C4'-P energy: -14.201
tors. eta vs tors. theta energy: -10.062
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: 7, replica: 8
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -92.838531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.838531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.118885 (E_RNA)
where:
Base-Base interactions energy: -56.257
where: short stacking energy: -24.668
Base-Backbone interact. energy: -0.077
local terms energy: -41.784613
where:
bonds (distance) C4'-P energy: -16.492
bonds (distance) P-C4' energy: -13.863
flat angles C4'-P-C4' energy: -10.179
flat angles P-C4'-P energy: -0.822
tors. eta vs tors. theta energy: -0.428
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: 8, replica: 2
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -103.662704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.662704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.266821 (E_RNA)
where:
Base-Base interactions energy: -72.420
where: short stacking energy: -29.561
Base-Backbone interact. energy: 0.216
local terms energy: -44.159246
where:
bonds (distance) C4'-P energy: -10.539
bonds (distance) P-C4' energy: -15.547
flat angles C4'-P-C4' energy: -5.964
flat angles P-C4'-P energy: -5.366
tors. eta vs tors. theta energy: -6.744
Dist. restrs. and SS energy: 12.604 (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: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -226.641293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.641293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.996967 (E_RNA)
where:
Base-Base interactions energy: -149.544
where: short stacking energy: -66.944
Base-Backbone interact. energy: -0.789
local terms energy: -77.728798
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -18.986
flat angles C4'-P-C4' energy: -16.602
flat angles P-C4'-P energy: -10.089
tors. eta vs tors. theta energy: -16.782
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -215.128163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.128163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.330006 (E_RNA)
where:
Base-Base interactions energy: -148.877
where: short stacking energy: -57.862
Base-Backbone interact. energy: 0.199
local terms energy: -66.651450
where:
bonds (distance) C4'-P energy: -12.919
bonds (distance) P-C4' energy: -14.155
flat angles C4'-P-C4' energy: -12.755
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -13.399
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: 6
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -217.286456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.286456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.542754 (E_RNA)
where:
Base-Base interactions energy: -147.981
where: short stacking energy: -61.180
Base-Backbone interact. energy: -0.830
local terms energy: -70.359952
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -10.262
flat angles C4'-P-C4' energy: -14.645
flat angles P-C4'-P energy: -10.121
tors. eta vs tors. theta energy: -17.577
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -193.229336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.229336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.503558 (E_RNA)
where:
Base-Base interactions energy: -133.627
where: short stacking energy: -50.942
Base-Backbone interact. energy: 0.092
local terms energy: -61.968099
where:
bonds (distance) C4'-P energy: -13.763
bonds (distance) P-C4' energy: -14.247
flat angles C4'-P-C4' energy: -13.690
flat angles P-C4'-P energy: -7.470
tors. eta vs tors. theta energy: -12.798
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -199.125147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.125147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.457027 (E_RNA)
where:
Base-Base interactions energy: -130.055
where: short stacking energy: -55.295
Base-Backbone interact. energy: -0.149
local terms energy: -69.253187
where:
bonds (distance) C4'-P energy: -10.652
bonds (distance) P-C4' energy: -16.947
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -12.305
tors. eta vs tors. theta energy: -13.170
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: 3
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -204.115922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.115922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.257672 (E_RNA)
where:
Base-Base interactions energy: -142.746
where: short stacking energy: -57.607
Base-Backbone interact. energy: -0.328
local terms energy: -61.183942
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -14.366
flat angles C4'-P-C4' energy: -11.958
flat angles P-C4'-P energy: -6.030
tors. eta vs tors. theta energy: -12.229
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: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -117.283382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.283382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.009099 (E_RNA)
where:
Base-Base interactions energy: -70.272
where: short stacking energy: -27.206
Base-Backbone interact. energy: -0.748
local terms energy: -59.681561
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -17.075
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -9.321
tors. eta vs tors. theta energy: -0.605
Dist. restrs. and SS energy: 12.726 (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: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -109.482419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.482419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.227681 (E_RNA)
where:
Base-Base interactions energy: -81.064
where: short stacking energy: -32.589
Base-Backbone interact. energy: -0.372
local terms energy: -44.085412
where:
bonds (distance) C4'-P energy: -10.195
bonds (distance) P-C4' energy: -14.422
flat angles C4'-P-C4' energy: -9.809
flat angles P-C4'-P energy: -9.034
tors. eta vs tors. theta energy: -0.625
Dist. restrs. and SS energy: 15.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -218.736476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.736476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.111435 (E_RNA)
where:
Base-Base interactions energy: -147.342
where: short stacking energy: -63.983
Base-Backbone interact. energy: -0.304
local terms energy: -72.077742
where:
bonds (distance) C4'-P energy: -15.474
bonds (distance) P-C4' energy: -14.264
flat angles C4'-P-C4' energy: -11.908
flat angles P-C4'-P energy: -13.675
tors. eta vs tors. theta energy: -16.757
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -222.506610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.506610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.562369 (E_RNA)
where:
Base-Base interactions energy: -146.108
where: short stacking energy: -64.546
Base-Backbone interact. energy: -0.827
local terms energy: -76.302391
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -16.381
flat angles C4'-P-C4' energy: -16.004
flat angles P-C4'-P energy: -10.463
tors. eta vs tors. theta energy: -16.379
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -214.341948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.341948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.497922 (E_RNA)
where:
Base-Base interactions energy: -140.513
where: short stacking energy: -61.388
Base-Backbone interact. energy: -0.604
local terms energy: -73.380772
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -13.709
flat angles C4'-P-C4' energy: -16.368
flat angles P-C4'-P energy: -13.261
tors. eta vs tors. theta energy: -15.219
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -197.019333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.019333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.368829 (E_RNA)
where:
Base-Base interactions energy: -124.925
where: short stacking energy: -46.059
Base-Backbone interact. energy: -0.326
local terms energy: -73.706331
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -16.003
flat angles C4'-P-C4' energy: -17.736
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -14.460
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -196.897920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.897920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.350977 (E_RNA)
where:
Base-Base interactions energy: -127.699
where: short stacking energy: -48.645
Base-Backbone interact. energy: -0.027
local terms energy: -69.624822
where:
bonds (distance) C4'-P energy: -14.447
bonds (distance) P-C4' energy: -18.158
flat angles C4'-P-C4' energy: -14.638
flat angles P-C4'-P energy: -7.871
tors. eta vs tors. theta energy: -14.511
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: 6, replica: 3
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -173.361336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.361336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.365577 (E_RNA)
where:
Base-Base interactions energy: -117.628
where: short stacking energy: -37.142
Base-Backbone interact. energy: -0.251
local terms energy: -56.486216
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -13.081
flat angles C4'-P-C4' energy: -12.881
flat angles P-C4'-P energy: -8.688
tors. eta vs tors. theta energy: -5.690
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -106.648558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.648558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.358864 (E_RNA)
where:
Base-Base interactions energy: -68.184
where: short stacking energy: -22.616
Base-Backbone interact. energy: -1.091
local terms energy: -46.083902
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -11.273
flat angles C4'-P-C4' energy: -12.063
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: 3.527
Dist. restrs. and SS energy: 8.710 (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: 8
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -124.481250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.481250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.580865 (E_RNA)
where:
Base-Base interactions energy: -72.945
where: short stacking energy: -33.474
Base-Backbone interact. energy: -0.431
local terms energy: -60.583559
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -16.184
flat angles C4'-P-C4' energy: -10.327
flat angles P-C4'-P energy: -11.015
tors. eta vs tors. theta energy: -6.893
Dist. restrs. and SS energy: 8.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -228.242645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.242645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.242645 (E_RNA)
where:
Base-Base interactions energy: -151.481
where: short stacking energy: -60.414
Base-Backbone interact. energy: -1.109
local terms energy: -78.831881
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -16.507
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -16.618
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.179 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -210.423483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.423483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.691197 (E_RNA)
where:
Base-Base interactions energy: -139.293
where: short stacking energy: -56.822
Base-Backbone interact. energy: -0.276
local terms energy: -74.983093
where:
bonds (distance) C4'-P energy: -18.748
bonds (distance) P-C4' energy: -21.761
flat angles C4'-P-C4' energy: -7.352
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -15.561
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.861 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -200.632383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.632383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.305419 (E_RNA)
where:
Base-Base interactions energy: -130.249
where: short stacking energy: -57.249
Base-Backbone interact. energy: -0.731
local terms energy: -70.324770
where:
bonds (distance) C4'-P energy: -17.949
bonds (distance) P-C4' energy: -16.860
flat angles C4'-P-C4' energy: -14.908
flat angles P-C4'-P energy: -10.806
tors. eta vs tors. theta energy: -9.802
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: 4, replica: 7
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -192.501284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.501284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.800463 (E_RNA)
where:
Base-Base interactions energy: -122.795
where: short stacking energy: -47.542
Base-Backbone interact. energy: -0.226
local terms energy: -69.778787
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -18.537
flat angles C4'-P-C4' energy: -16.768
flat angles P-C4'-P energy: -7.581
tors. eta vs tors. theta energy: -11.296
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -190.135302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.135302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.329024 (E_RNA)
where:
Base-Base interactions energy: -124.446
where: short stacking energy: -42.205
Base-Backbone interact. energy: -0.122
local terms energy: -65.760525
where:
bonds (distance) C4'-P energy: -14.670
bonds (distance) P-C4' energy: -18.505
flat angles C4'-P-C4' energy: -11.683
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -10.347
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -178.194726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.194726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.970350 (E_RNA)
where:
Base-Base interactions energy: -115.723
where: short stacking energy: -45.734
Base-Backbone interact. energy: -0.203
local terms energy: -63.044406
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -7.188
flat angles P-C4'-P energy: -11.660
tors. eta vs tors. theta energy: -9.222
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -114.630358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.630358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.098968 (E_RNA)
where:
Base-Base interactions energy: -74.903
where: short stacking energy: -16.547
Base-Backbone interact. energy: 0.636
local terms energy: -48.831914
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -15.101
flat angles C4'-P-C4' energy: -6.981
flat angles P-C4'-P energy: -5.480
tors. eta vs tors. theta energy: -2.832
Dist. restrs. and SS energy: 8.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -118.981331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.981331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.911332 (E_RNA)
where:
Base-Base interactions energy: -84.563
where: short stacking energy: -26.595
Base-Backbone interact. energy: 0.962
local terms energy: -43.310371
where:
bonds (distance) C4'-P energy: -8.240
bonds (distance) P-C4' energy: -14.779
flat angles C4'-P-C4' energy: -10.087
flat angles P-C4'-P energy: -4.109
tors. eta vs tors. theta energy: -6.096
Dist. restrs. and SS energy: 7.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -221.252326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.252326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.669074 (E_RNA)
where:
Base-Base interactions energy: -149.359
where: short stacking energy: -65.853
Base-Backbone interact. energy: -0.362
local terms energy: -71.948407
where:
bonds (distance) C4'-P energy: -13.822
bonds (distance) P-C4' energy: -13.370
flat angles C4'-P-C4' energy: -15.815
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: -16.445
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -215.586356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.586356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.553403 (E_RNA)
where:
Base-Base interactions energy: -141.290
where: short stacking energy: -57.085
Base-Backbone interact. energy: -0.556
local terms energy: -74.707532
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -17.964
flat angles C4'-P-C4' energy: -17.466
flat angles P-C4'-P energy: -11.631
tors. eta vs tors. theta energy: -15.120
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -201.520569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.520569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.012841 (E_RNA)
where:
Base-Base interactions energy: -130.983
where: short stacking energy: -52.248
Base-Backbone interact. energy: -0.559
local terms energy: -71.431841
where:
bonds (distance) C4'-P energy: -17.023
bonds (distance) P-C4' energy: -15.394
flat angles C4'-P-C4' energy: -16.994
flat angles P-C4'-P energy: -7.099
tors. eta vs tors. theta energy: -14.923
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -209.932681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.932681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.621627 (E_RNA)
where:
Base-Base interactions energy: -140.736
where: short stacking energy: -60.042
Base-Backbone interact. energy: -0.385
local terms energy: -69.795959
where:
bonds (distance) C4'-P energy: -14.711
bonds (distance) P-C4' energy: -14.851
flat angles C4'-P-C4' energy: -14.341
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -13.151
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -184.128616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.128616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.394926 (E_RNA)
where:
Base-Base interactions energy: -116.082
where: short stacking energy: -37.431
Base-Backbone interact. energy: -0.009
local terms energy: -68.303873
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -8.745
flat angles P-C4'-P energy: -11.583
tors. eta vs tors. theta energy: -10.039
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -167.963859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.963859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.088007 (E_RNA)
where:
Base-Base interactions energy: -110.587
where: short stacking energy: -48.283
Base-Backbone interact. energy: -0.027
local terms energy: -59.474407
where:
bonds (distance) C4'-P energy: -11.600
bonds (distance) P-C4' energy: -16.487
flat angles C4'-P-C4' energy: -8.074
flat angles P-C4'-P energy: -10.390
tors. eta vs tors. theta energy: -12.923
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -141.629979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.629979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.015752 (E_RNA)
where:
Base-Base interactions energy: -91.749
where: short stacking energy: -29.619
Base-Backbone interact. energy: 2.359
local terms energy: -57.625750
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -14.679
flat angles P-C4'-P energy: -6.591
tors. eta vs tors. theta energy: -3.647
Dist. restrs. and SS energy: 5.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -111.841723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.841723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.519870 (E_RNA)
where:
Base-Base interactions energy: -82.357
where: short stacking energy: -28.575
Base-Backbone interact. energy: -1.372
local terms energy: -37.943578
where:
bonds (distance) C4'-P energy: -18.145
bonds (distance) P-C4' energy: -5.434
flat angles C4'-P-C4' energy: -11.082
flat angles P-C4'-P energy: -4.979
tors. eta vs tors. theta energy: 1.696
Dist. restrs. and SS energy: 9.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -223.548084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.548084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.594504 (E_RNA)
where:
Base-Base interactions energy: -145.838
where: short stacking energy: -60.822
Base-Backbone interact. energy: -0.599
local terms energy: -77.157629
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -14.624
flat angles C4'-P-C4' energy: -18.946
flat angles P-C4'-P energy: -12.199
tors. eta vs tors. theta energy: -15.790
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -209.763231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.763231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.284715 (E_RNA)
where:
Base-Base interactions energy: -141.252
where: short stacking energy: -57.064
Base-Backbone interact. energy: -0.433
local terms energy: -68.825287
where:
bonds (distance) C4'-P energy: -17.180
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -14.451
flat angles P-C4'-P energy: -9.838
tors. eta vs tors. theta energy: -9.947
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -198.907914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.907914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.509934 (E_RNA)
where:
Base-Base interactions energy: -129.598
where: short stacking energy: -52.385
Base-Backbone interact. energy: 0.025
local terms energy: -71.936616
where:
bonds (distance) C4'-P energy: -15.110
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -13.484
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -12.135
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -185.626943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.626943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.348386 (E_RNA)
where:
Base-Base interactions energy: -124.705
where: short stacking energy: -48.088
Base-Backbone interact. energy: -0.444
local terms energy: -61.659360
where:
bonds (distance) C4'-P energy: -16.368
bonds (distance) P-C4' energy: -18.958
flat angles C4'-P-C4' energy: -10.697
flat angles P-C4'-P energy: -5.726
tors. eta vs tors. theta energy: -9.910
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -201.279017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.232163 (E_RNA)
where:
Base-Base interactions energy: -130.499
where: short stacking energy: -47.877
Base-Backbone interact. energy: -0.118
local terms energy: -71.614460
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -16.588
flat angles C4'-P-C4' energy: -13.702
flat angles P-C4'-P energy: -10.571
tors. eta vs tors. theta energy: -15.824
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -166.520838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.520838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.850170 (E_RNA)
where:
Base-Base interactions energy: -104.334
where: short stacking energy: -41.831
Base-Backbone interact. energy: -0.021
local terms energy: -63.495329
where:
bonds (distance) C4'-P energy: -12.311
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -14.161
flat angles P-C4'-P energy: -7.570
tors. eta vs tors. theta energy: -12.077
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -139.325481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.325481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.895985 (E_RNA)
where:
Base-Base interactions energy: -87.306
where: short stacking energy: -33.014
Base-Backbone interact. energy: -0.964
local terms energy: -57.471414
where:
bonds (distance) C4'-P energy: -14.533
bonds (distance) P-C4' energy: -19.070
flat angles C4'-P-C4' energy: -11.030
flat angles P-C4'-P energy: -9.045
tors. eta vs tors. theta energy: -3.793
Dist. restrs. and SS energy: 4.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -110.999842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.999842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.959917 (E_RNA)
where:
Base-Base interactions energy: -66.199
where: short stacking energy: -28.155
Base-Backbone interact. energy: -0.059
local terms energy: -52.701885
where:
bonds (distance) C4'-P energy: -13.494
bonds (distance) P-C4' energy: -14.435
flat angles C4'-P-C4' energy: -16.976
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -1.287
Dist. restrs. and SS energy: 7.960 (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: 6
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -230.043214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.043214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.080417 (E_RNA)
where:
Base-Base interactions energy: -145.807
where: short stacking energy: -57.246
Base-Backbone interact. energy: -0.730
local terms energy: -83.543383
where:
bonds (distance) C4'-P energy: -16.845
bonds (distance) P-C4' energy: -18.655
flat angles C4'-P-C4' energy: -17.088
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -17.015
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -212.665799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.665799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.930877 (E_RNA)
where:
Base-Base interactions energy: -136.102
where: short stacking energy: -54.382
Base-Backbone interact. energy: -0.672
local terms energy: -76.157096
where:
bonds (distance) C4'-P energy: -17.262
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -16.875
flat angles P-C4'-P energy: -9.643
tors. eta vs tors. theta energy: -15.019
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -206.591098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.591098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.660610 (E_RNA)
where:
Base-Base interactions energy: -137.645
where: short stacking energy: -53.979
Base-Backbone interact. energy: -0.226
local terms energy: -68.789243
where:
bonds (distance) C4'-P energy: -16.965
bonds (distance) P-C4' energy: -12.834
flat angles C4'-P-C4' energy: -14.628
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -10.972
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -184.340476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.340476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.697406 (E_RNA)
where:
Base-Base interactions energy: -126.339
where: short stacking energy: -53.236
Base-Backbone interact. energy: -0.055
local terms energy: -59.303345
where:
bonds (distance) C4'-P energy: -8.857
bonds (distance) P-C4' energy: -16.739
flat angles C4'-P-C4' energy: -10.915
flat angles P-C4'-P energy: -8.118
tors. eta vs tors. theta energy: -14.674
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -177.880357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.880357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.086187 (E_RNA)
where:
Base-Base interactions energy: -115.440
where: short stacking energy: -42.359
Base-Backbone interact. energy: -0.802
local terms energy: -64.040504
where:
bonds (distance) C4'-P energy: -15.447
bonds (distance) P-C4' energy: -17.320
flat angles C4'-P-C4' energy: -12.075
flat angles P-C4'-P energy: -7.805
tors. eta vs tors. theta energy: -11.393
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -125.367850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.367850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.474167 (E_RNA)
where:
Base-Base interactions energy: -82.115
where: short stacking energy: -33.965
Base-Backbone interact. energy: 0.128
local terms energy: -49.661060
where:
bonds (distance) C4'-P energy: -15.215
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -11.422
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: 0.083
Dist. restrs. and SS energy: 5.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -184.034833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.034833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.190821 (E_RNA)
where:
Base-Base interactions energy: -124.012
where: short stacking energy: -36.877
Base-Backbone interact. energy: 0.344
local terms energy: -61.522886
where:
bonds (distance) C4'-P energy: -14.140
bonds (distance) P-C4' energy: -15.529
flat angles C4'-P-C4' energy: -12.905
flat angles P-C4'-P energy: -9.693
tors. eta vs tors. theta energy: -9.256
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: 8, replica: 8
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -104.756307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.756307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.798356 (E_RNA)
where:
Base-Base interactions energy: -68.317
where: short stacking energy: -25.259
Base-Backbone interact. energy: -0.372
local terms energy: -43.108939
where:
bonds (distance) C4'-P energy: -13.454
bonds (distance) P-C4' energy: -14.670
flat angles C4'-P-C4' energy: -7.757
flat angles P-C4'-P energy: -4.498
tors. eta vs tors. theta energy: -2.730
Dist. restrs. and SS energy: 7.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -217.209525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.209525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.740161 (E_RNA)
where:
Base-Base interactions energy: -136.108
where: short stacking energy: -55.754
Base-Backbone interact. energy: -0.082
local terms energy: -81.549994
where:
bonds (distance) C4'-P energy: -16.460
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -18.362
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -18.524
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -214.862192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.862192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.927400 (E_RNA)
where:
Base-Base interactions energy: -142.915
where: short stacking energy: -60.091
Base-Backbone interact. energy: -0.753
local terms energy: -72.259493
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -13.999
flat angles P-C4'-P energy: -11.766
tors. eta vs tors. theta energy: -12.798
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -195.146543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.146543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.073963 (E_RNA)
where:
Base-Base interactions energy: -122.034
where: short stacking energy: -53.300
Base-Backbone interact. energy: -0.303
local terms energy: -75.736955
where:
bonds (distance) C4'-P energy: -15.888
bonds (distance) P-C4' energy: -17.887
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -7.170
tors. eta vs tors. theta energy: -16.964
Dist. restrs. and SS energy: 2.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -220.575681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.575681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.799218 (E_RNA)
where:
Base-Base interactions energy: -143.587
where: short stacking energy: -58.895
Base-Backbone interact. energy: -0.644
local terms energy: -76.568015
where:
bonds (distance) C4'-P energy: -12.666
bonds (distance) P-C4' energy: -18.689
flat angles C4'-P-C4' energy: -19.321
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -12.790
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: 1
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -184.985111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.985111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.441111 (E_RNA)
where:
Base-Base interactions energy: -113.435
where: short stacking energy: -45.071
Base-Backbone interact. energy: -1.265
local terms energy: -72.636542
where:
bonds (distance) C4'-P energy: -17.559
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -16.415
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -9.843
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -125.729875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.729875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.548485 (E_RNA)
where:
Base-Base interactions energy: -87.369
where: short stacking energy: -28.566
Base-Backbone interact. energy: 0.497
local terms energy: -46.864245
where:
bonds (distance) C4'-P energy: -13.180
bonds (distance) P-C4' energy: -14.910
flat angles C4'-P-C4' energy: -13.466
flat angles P-C4'-P energy: -5.160
tors. eta vs tors. theta energy: -0.148
Dist. restrs. and SS energy: 6.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -188.440423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.440423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.734342 (E_RNA)
where:
Base-Base interactions energy: -128.404
where: short stacking energy: -51.270
Base-Backbone interact. energy: -0.070
local terms energy: -60.260419
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -10.483
flat angles P-C4'-P energy: -5.851
tors. eta vs tors. theta energy: -11.855
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -87.086439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.086439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.680994 (E_RNA)
where:
Base-Base interactions energy: -53.848
where: short stacking energy: -25.289
Base-Backbone interact. energy: -1.243
local terms energy: -45.590106
where:
bonds (distance) C4'-P energy: -10.575
bonds (distance) P-C4' energy: -15.449
flat angles C4'-P-C4' energy: -9.913
flat angles P-C4'-P energy: -6.489
tors. eta vs tors. theta energy: -3.164
Dist. restrs. and SS energy: 13.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -224.711578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.711578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.141476 (E_RNA)
where:
Base-Base interactions energy: -142.810
where: short stacking energy: -61.034
Base-Backbone interact. energy: -0.566
local terms energy: -82.597941
where:
bonds (distance) C4'-P energy: -17.465
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -17.430
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -15.432
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -197.521323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.521323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.670790 (E_RNA)
where:
Base-Base interactions energy: -124.639
where: short stacking energy: -57.819
Base-Backbone interact. energy: -0.152
local terms energy: -75.880233
where:
bonds (distance) C4'-P energy: -16.712
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -14.176
flat angles P-C4'-P energy: -13.050
tors. eta vs tors. theta energy: -12.376
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -207.776163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.776163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.886748 (E_RNA)
where:
Base-Base interactions energy: -140.291
where: short stacking energy: -54.233
Base-Backbone interact. energy: -1.361
local terms energy: -66.234342
where:
bonds (distance) C4'-P energy: -12.542
bonds (distance) P-C4' energy: -15.861
flat angles C4'-P-C4' energy: -18.721
flat angles P-C4'-P energy: -6.968
tors. eta vs tors. theta energy: -12.142
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: 7
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -218.585578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.585578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.589461 (E_RNA)
where:
Base-Base interactions energy: -147.119
where: short stacking energy: -58.200
Base-Backbone interact. energy: -0.449
local terms energy: -71.021151
where:
bonds (distance) C4'-P energy: -16.095
bonds (distance) P-C4' energy: -16.002
flat angles C4'-P-C4' energy: -12.612
flat angles P-C4'-P energy: -10.477
tors. eta vs tors. theta energy: -15.836
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -195.901031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.901031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.241677 (E_RNA)
where:
Base-Base interactions energy: -130.140
where: short stacking energy: -51.908
Base-Backbone interact. energy: -1.166
local terms energy: -69.009220
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -16.088
flat angles C4'-P-C4' energy: -12.961
flat angles P-C4'-P energy: -9.131
tors. eta vs tors. theta energy: -14.855
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.074 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -169.923630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.923630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.463265 (E_RNA)
where:
Base-Base interactions energy: -113.701
where: short stacking energy: -41.230
Base-Backbone interact. energy: -0.001
local terms energy: -56.761219
where:
bonds (distance) C4'-P energy: -10.872
bonds (distance) P-C4' energy: -12.743
flat angles C4'-P-C4' energy: -14.777
flat angles P-C4'-P energy: -8.535
tors. eta vs tors. theta energy: -9.834
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -136.366624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.366624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.342021 (E_RNA)
where:
Base-Base interactions energy: -93.516
where: short stacking energy: -35.327
Base-Backbone interact. energy: -0.389
local terms energy: -50.494115
where:
bonds (distance) C4'-P energy: -9.496
bonds (distance) P-C4' energy: -13.643
flat angles C4'-P-C4' energy: -14.534
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -1.640
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -114.996009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.996009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.552790 (E_RNA)
where:
Base-Base interactions energy: -71.966
where: short stacking energy: -35.658
Base-Backbone interact. energy: -0.502
local terms energy: -50.084913
where:
bonds (distance) C4'-P energy: -10.986
bonds (distance) P-C4' energy: -16.551
flat angles C4'-P-C4' energy: -10.770
flat angles P-C4'-P energy: -1.342
tors. eta vs tors. theta energy: -10.435
Dist. restrs. and SS energy: 7.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -201.141894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.141894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.446545 (E_RNA)
where:
Base-Base interactions energy: -130.255
where: short stacking energy: -54.595
Base-Backbone interact. energy: -0.066
local terms energy: -74.125797
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -17.392
flat angles C4'-P-C4' energy: -14.519
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -15.773
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -228.251977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.251977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.434498 (E_RNA)
where:
Base-Base interactions energy: -145.767
where: short stacking energy: -57.701
Base-Backbone interact. energy: -0.441
local terms energy: -82.786649
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -17.154
flat angles C4'-P-C4' energy: -17.436
flat angles P-C4'-P energy: -15.252
tors. eta vs tors. theta energy: -14.275
Dist. restrs. and SS energy: 0.183 (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: 132
Temperature: 1.028571
Total energy: -212.068999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.068999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.205482 (E_RNA)
where:
Base-Base interactions energy: -142.065
where: short stacking energy: -57.217
Base-Backbone interact. energy: -0.383
local terms energy: -69.758123
where:
bonds (distance) C4'-P energy: -10.765
bonds (distance) P-C4' energy: -19.507
flat angles C4'-P-C4' energy: -15.151
flat angles P-C4'-P energy: -9.852
tors. eta vs tors. theta energy: -14.483
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -197.033714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.033714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.366783 (E_RNA)
where:
Base-Base interactions energy: -132.037
where: short stacking energy: -47.918
Base-Backbone interact. energy: -0.693
local terms energy: -65.299198
where:
bonds (distance) C4'-P energy: -16.831
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -8.730
flat angles P-C4'-P energy: -9.851
tors. eta vs tors. theta energy: -12.189
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -202.444220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.444220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.791081 (E_RNA)
where:
Base-Base interactions energy: -133.099
where: short stacking energy: -57.595
Base-Backbone interact. energy: -0.004
local terms energy: -69.688447
where:
bonds (distance) C4'-P energy: -9.100
bonds (distance) P-C4' energy: -17.238
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -18.157
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -198.018874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.018874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.471308 (E_RNA)
where:
Base-Base interactions energy: -134.187
where: short stacking energy: -57.058
Base-Backbone interact. energy: 0.752
local terms energy: -65.036122
where:
bonds (distance) C4'-P energy: -13.394
bonds (distance) P-C4' energy: -14.143
flat angles C4'-P-C4' energy: -15.431
flat angles P-C4'-P energy: -8.112
tors. eta vs tors. theta energy: -13.956
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -152.302698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.302698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.882115 (E_RNA)
where:
Base-Base interactions energy: -108.527
where: short stacking energy: -30.341
Base-Backbone interact. energy: -0.593
local terms energy: -49.320248
where:
bonds (distance) C4'-P energy: -12.795
bonds (distance) P-C4' energy: -17.494
flat angles C4'-P-C4' energy: -12.901
flat angles P-C4'-P energy: -7.324
tors. eta vs tors. theta energy: 1.194
Dist. restrs. and SS energy: 3.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -85.184052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.184052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.645424 (E_RNA)
where:
Base-Base interactions energy: -48.802
where: short stacking energy: -23.047
Base-Backbone interact. energy: -0.461
local terms energy: -51.578126
where:
bonds (distance) C4'-P energy: -8.771
bonds (distance) P-C4' energy: -17.993
flat angles C4'-P-C4' energy: -11.992
flat angles P-C4'-P energy: -12.428
tors. eta vs tors. theta energy: -0.394
Dist. restrs. and SS energy: 15.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -213.738473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.738473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.764323 (E_RNA)
where:
Base-Base interactions energy: -138.949
where: short stacking energy: -62.333
Base-Backbone interact. energy: -0.506
local terms energy: -76.309570
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -14.226
flat angles C4'-P-C4' energy: -17.104
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -18.471
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -217.603899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.603899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.769257 (E_RNA)
where:
Base-Base interactions energy: -141.002
where: short stacking energy: -64.735
Base-Backbone interact. energy: -0.302
local terms energy: -77.897925
where:
bonds (distance) C4'-P energy: -15.015
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -18.497
flat angles P-C4'-P energy: -7.396
tors. eta vs tors. theta energy: -19.978
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -206.533699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.533699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.284895 (E_RNA)
where:
Base-Base interactions energy: -133.450
where: short stacking energy: -49.621
Base-Backbone interact. energy: -0.650
local terms energy: -74.890714
where:
bonds (distance) C4'-P energy: -15.771
bonds (distance) P-C4' energy: -19.810
flat angles C4'-P-C4' energy: -15.534
flat angles P-C4'-P energy: -12.155
tors. eta vs tors. theta energy: -11.621
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -200.724454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.724454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.470100 (E_RNA)
where:
Base-Base interactions energy: -139.083
where: short stacking energy: -57.018
Base-Backbone interact. energy: -0.071
local terms energy: -63.361996
where:
bonds (distance) C4'-P energy: -16.555
bonds (distance) P-C4' energy: -13.873
flat angles C4'-P-C4' energy: -14.674
flat angles P-C4'-P energy: -3.311
tors. eta vs tors. theta energy: -14.950
Dist. restrs. and SS energy: 1.746 (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: 5
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -190.877040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.877040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.138640 (E_RNA)
where:
Base-Base interactions energy: -126.932
where: short stacking energy: -47.560
Base-Backbone interact. energy: -0.606
local terms energy: -64.592445
where:
bonds (distance) C4'-P energy: -16.592
bonds (distance) P-C4' energy: -12.495
flat angles C4'-P-C4' energy: -16.717
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -7.648
Dist. restrs. and SS energy: 0.262 (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: 1
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -198.116435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.116435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.440058 (E_RNA)
where:
Base-Base interactions energy: -139.515
where: short stacking energy: -54.123
Base-Backbone interact. energy: -1.555
local terms energy: -57.369489
where:
bonds (distance) C4'-P energy: -15.708
bonds (distance) P-C4' energy: -18.507
flat angles C4'-P-C4' energy: -4.158
flat angles P-C4'-P energy: -5.534
tors. eta vs tors. theta energy: -13.463
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: 7, replica: 2
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -130.612530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.612530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.946776 (E_RNA)
where:
Base-Base interactions energy: -90.771
where: short stacking energy: -30.394
Base-Backbone interact. energy: -0.463
local terms energy: -45.052010
where:
bonds (distance) C4'-P energy: -11.789
bonds (distance) P-C4' energy: -11.606
flat angles C4'-P-C4' energy: -6.857
flat angles P-C4'-P energy: -9.039
tors. eta vs tors. theta energy: -5.762
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -83.581075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.581075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.584220 (E_RNA)
where:
Base-Base interactions energy: -46.490
where: short stacking energy: -20.534
Base-Backbone interact. energy: -0.205
local terms energy: -48.885126
where:
bonds (distance) C4'-P energy: -12.851
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -6.830
flat angles P-C4'-P energy: -9.317
tors. eta vs tors. theta energy: -1.665
Dist. restrs. and SS energy: 11.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -224.214469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.214469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.545768 (E_RNA)
where:
Base-Base interactions energy: -146.324
where: short stacking energy: -63.771
Base-Backbone interact. energy: -0.221
local terms energy: -78.985408
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -16.169
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -18.786
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -205.181172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.181172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.604923 (E_RNA)
where:
Base-Base interactions energy: -130.196
where: short stacking energy: -57.496
Base-Backbone interact. energy: -0.086
local terms energy: -76.323197
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -16.737
flat angles C4'-P-C4' energy: -18.053
flat angles P-C4'-P energy: -9.829
tors. eta vs tors. theta energy: -14.256
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -201.071370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.071370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.109063 (E_RNA)
where:
Base-Base interactions energy: -137.958
where: short stacking energy: -57.214
Base-Backbone interact. energy: -0.322
local terms energy: -64.860536
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -14.071
flat angles C4'-P-C4' energy: -11.576
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -14.905
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -207.858173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.858173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.323242 (E_RNA)
where:
Base-Base interactions energy: -136.095
where: short stacking energy: -57.319
Base-Backbone interact. energy: -0.182
local terms energy: -73.264130
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -16.125
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -13.634
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -205.791147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.791147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.491879 (E_RNA)
where:
Base-Base interactions energy: -135.455
where: short stacking energy: -54.747
Base-Backbone interact. energy: -1.391
local terms energy: -69.702221
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -10.859
flat angles C4'-P-C4' energy: -15.362
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -15.948
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -183.644240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.644240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.752762 (E_RNA)
where:
Base-Base interactions energy: -124.029
where: short stacking energy: -50.246
Base-Backbone interact. energy: 0.041
local terms energy: -60.764768
where:
bonds (distance) C4'-P energy: -16.194
bonds (distance) P-C4' energy: -13.364
flat angles C4'-P-C4' energy: -16.427
flat angles P-C4'-P energy: -8.480
tors. eta vs tors. theta energy: -6.300
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -126.925287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.925287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.926055 (E_RNA)
where:
Base-Base interactions energy: -84.587
where: short stacking energy: -43.191
Base-Backbone interact. energy: 1.348
local terms energy: -49.716330
where:
bonds (distance) C4'-P energy: -12.522
bonds (distance) P-C4' energy: -16.183
flat angles C4'-P-C4' energy: -15.854
flat angles P-C4'-P energy: 1.279
tors. eta vs tors. theta energy: -6.436
Dist. restrs. and SS energy: 6.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -92.061114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.061114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.061953 (E_RNA)
where:
Base-Base interactions energy: -64.505
where: short stacking energy: -19.281
Base-Backbone interact. energy: -0.099
local terms energy: -43.191630
where:
bonds (distance) C4'-P energy: -12.253
bonds (distance) P-C4' energy: -16.324
flat angles C4'-P-C4' energy: -6.409
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: 0.405
Dist. restrs. and SS energy: 14.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -224.617235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.617235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.922160 (E_RNA)
where:
Base-Base interactions energy: -150.443
where: short stacking energy: -66.580
Base-Backbone interact. energy: -0.375
local terms energy: -76.296317
where:
bonds (distance) C4'-P energy: -17.795
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -14.359
flat angles P-C4'-P energy: -7.728
tors. eta vs tors. theta energy: -18.189
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -208.164062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.164062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.389055 (E_RNA)
where:
Base-Base interactions energy: -142.533
where: short stacking energy: -54.323
Base-Backbone interact. energy: -1.081
local terms energy: -64.774965
where:
bonds (distance) C4'-P energy: -16.034
bonds (distance) P-C4' energy: -18.587
flat angles C4'-P-C4' energy: -10.324
flat angles P-C4'-P energy: -7.990
tors. eta vs tors. theta energy: -11.840
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: 4
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -201.170662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.170662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.481791 (E_RNA)
where:
Base-Base interactions energy: -133.433
where: short stacking energy: -53.552
Base-Backbone interact. energy: -0.098
local terms energy: -68.950774
where:
bonds (distance) C4'-P energy: -16.188
bonds (distance) P-C4' energy: -12.102
flat angles C4'-P-C4' energy: -15.274
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -15.020
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -208.260869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.260869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.661935 (E_RNA)
where:
Base-Base interactions energy: -134.742
where: short stacking energy: -52.341
Base-Backbone interact. energy: -0.008
local terms energy: -76.841744
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -19.527
flat angles C4'-P-C4' energy: -18.855
flat angles P-C4'-P energy: -9.463
tors. eta vs tors. theta energy: -14.070
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.930 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -196.822756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.822756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.174187 (E_RNA)
where:
Base-Base interactions energy: -125.431
where: short stacking energy: -47.558
Base-Backbone interact. energy: -1.661
local terms energy: -71.082253
where:
bonds (distance) C4'-P energy: -17.842
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -14.078
flat angles P-C4'-P energy: -10.035
tors. eta vs tors. theta energy: -11.610
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -171.485536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.485536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.303315 (E_RNA)
where:
Base-Base interactions energy: -117.067
where: short stacking energy: -44.937
Base-Backbone interact. energy: 4.202
local terms energy: -59.438093
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -14.583
flat angles C4'-P-C4' energy: -14.972
flat angles P-C4'-P energy: -7.772
tors. eta vs tors. theta energy: -6.751
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: 7, replica: 2
=====================================
Write number: 135
Temperature: 1.285714
Total energy: -151.419966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.419966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.426919 (E_RNA)
where:
Base-Base interactions energy: -95.315
where: short stacking energy: -39.489
Base-Backbone interact. energy: 0.744
local terms energy: -62.369334
where:
bonds (distance) C4'-P energy: -11.158
bonds (distance) P-C4' energy: -14.342
flat angles C4'-P-C4' energy: -17.632
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -6.926
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -88.103889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.103889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.180578 (E_RNA)
where:
Base-Base interactions energy: -47.222
where: short stacking energy: -24.136
Base-Backbone interact. energy: 0.412
local terms energy: -53.371137
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -16.128
flat angles C4'-P-C4' energy: -10.952
flat angles P-C4'-P energy: -6.847
tors. eta vs tors. theta energy: -3.395
Dist. restrs. and SS energy: 12.077 (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: 6
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -221.904596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.904596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.227617 (E_RNA)
where:
Base-Base interactions energy: -150.025
where: short stacking energy: -58.202
Base-Backbone interact. energy: -1.215
local terms energy: -71.534926
where:
bonds (distance) C4'-P energy: -14.247
bonds (distance) P-C4' energy: -14.163
flat angles C4'-P-C4' energy: -12.701
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -16.621
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -232.508214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.508214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.739517 (E_RNA)
where:
Base-Base interactions energy: -156.472
where: short stacking energy: -67.429
Base-Backbone interact. energy: -0.469
local terms energy: -78.460621
where:
bonds (distance) C4'-P energy: -14.389
bonds (distance) P-C4' energy: -15.043
flat angles C4'-P-C4' energy: -17.728
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -17.313
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -224.210925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.210925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.138226 (E_RNA)
where:
Base-Base interactions energy: -143.949
where: short stacking energy: -61.873
Base-Backbone interact. energy: -0.007
local terms energy: -84.245504
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -18.179
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -18.130
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -204.538468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.538468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.670217 (E_RNA)
where:
Base-Base interactions energy: -131.417
where: short stacking energy: -59.048
Base-Backbone interact. energy: 0.280
local terms energy: -75.532648
where:
bonds (distance) C4'-P energy: -16.173
bonds (distance) P-C4' energy: -16.459
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -15.832
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -181.528033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.528033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.910422 (E_RNA)
where:
Base-Base interactions energy: -126.350
where: short stacking energy: -45.357
Base-Backbone interact. energy: 1.595
local terms energy: -58.314285
where:
bonds (distance) C4'-P energy: -17.027
bonds (distance) P-C4' energy: -14.196
flat angles C4'-P-C4' energy: -7.994
flat angles P-C4'-P energy: -9.776
tors. eta vs tors. theta energy: -9.322
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -166.215098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.215098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.038956 (E_RNA)
where:
Base-Base interactions energy: -114.952
where: short stacking energy: -44.364
Base-Backbone interact. energy: -0.416
local terms energy: -53.030634
where:
bonds (distance) C4'-P energy: -7.676
bonds (distance) P-C4' energy: -17.330
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -4.586
tors. eta vs tors. theta energy: -7.713
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -150.945428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.945428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.852054 (E_RNA)
where:
Base-Base interactions energy: -96.784
where: short stacking energy: -26.078
Base-Backbone interact. energy: -0.032
local terms energy: -58.036454
where:
bonds (distance) C4'-P energy: -11.511
bonds (distance) P-C4' energy: -15.243
flat angles C4'-P-C4' energy: -12.794
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -6.270
Dist. restrs. and SS energy: 3.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -106.655841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.655841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.129079 (E_RNA)
where:
Base-Base interactions energy: -70.397
where: short stacking energy: -26.011
Base-Backbone interact. energy: -0.163
local terms energy: -43.569029
where:
bonds (distance) C4'-P energy: -16.411
bonds (distance) P-C4' energy: -11.316
flat angles C4'-P-C4' energy: -8.327
flat angles P-C4'-P energy: -3.019
tors. eta vs tors. theta energy: -4.495
Dist. restrs. and SS energy: 7.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -227.806559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.806559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.033298 (E_RNA)
where:
Base-Base interactions energy: -152.411
where: short stacking energy: -64.891
Base-Backbone interact. energy: -0.652
local terms energy: -74.969888
where:
bonds (distance) C4'-P energy: -11.139
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -17.112
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -15.949
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -227.177571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.177571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.876167 (E_RNA)
where:
Base-Base interactions energy: -147.338
where: short stacking energy: -67.740
Base-Backbone interact. energy: -0.028
local terms energy: -80.509942
where:
bonds (distance) C4'-P energy: -15.796
bonds (distance) P-C4' energy: -19.317
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -14.986
tors. eta vs tors. theta energy: -17.126
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -213.364935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.364935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.843573 (E_RNA)
where:
Base-Base interactions energy: -145.315
where: short stacking energy: -61.997
Base-Backbone interact. energy: 0.735
local terms energy: -69.263778
where:
bonds (distance) C4'-P energy: -12.038
bonds (distance) P-C4' energy: -10.451
flat angles C4'-P-C4' energy: -16.390
flat angles P-C4'-P energy: -11.170
tors. eta vs tors. theta energy: -19.214
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -193.750362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.750362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.630821 (E_RNA)
where:
Base-Base interactions energy: -126.361
where: short stacking energy: -49.203
Base-Backbone interact. energy: -0.776
local terms energy: -69.505896
where:
bonds (distance) C4'-P energy: -16.398
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -14.865
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -10.771
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -196.871058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.871058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.269248 (E_RNA)
where:
Base-Base interactions energy: -121.456
where: short stacking energy: -55.107
Base-Backbone interact. energy: -0.076
local terms energy: -76.759338
where:
bonds (distance) C4'-P energy: -10.811
bonds (distance) P-C4' energy: -18.653
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -16.106
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -174.923473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.923473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.970369 (E_RNA)
where:
Base-Base interactions energy: -119.478
where: short stacking energy: -44.396
Base-Backbone interact. energy: -0.341
local terms energy: -56.151276
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -4.605
flat angles P-C4'-P energy: -3.794
tors. eta vs tors. theta energy: -15.118
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -156.156018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.156018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.517249 (E_RNA)
where:
Base-Base interactions energy: -96.831
where: short stacking energy: -36.036
Base-Backbone interact. energy: -0.298
local terms energy: -65.067614
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -11.245
flat angles C4'-P-C4' energy: -13.610
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -10.313
Dist. restrs. and SS energy: 5.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -93.341979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.341979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.256807 (E_RNA)
where:
Base-Base interactions energy: -61.055
where: short stacking energy: -20.792
Base-Backbone interact. energy: 0.589
local terms energy: -40.257239
where:
bonds (distance) C4'-P energy: -12.617
bonds (distance) P-C4' energy: -18.042
flat angles C4'-P-C4' energy: -4.869
flat angles P-C4'-P energy: -6.385
tors. eta vs tors. theta energy: 1.655
Dist. restrs. and SS energy: 6.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -224.636925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.636925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.681496 (E_RNA)
where:
Base-Base interactions energy: -154.469
where: short stacking energy: -67.387
Base-Backbone interact. energy: -0.036
local terms energy: -70.189353
where:
bonds (distance) C4'-P energy: -13.668
bonds (distance) P-C4' energy: -13.065
flat angles C4'-P-C4' energy: -14.077
flat angles P-C4'-P energy: -11.913
tors. eta vs tors. theta energy: -17.466
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -223.278973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.278973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.671355 (E_RNA)
where:
Base-Base interactions energy: -144.371
where: short stacking energy: -66.727
Base-Backbone interact. energy: -1.292
local terms energy: -78.048954
where:
bonds (distance) C4'-P energy: -19.911
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -14.079
flat angles P-C4'-P energy: -10.567
tors. eta vs tors. theta energy: -15.909
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -212.069599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.069599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.724289 (E_RNA)
where:
Base-Base interactions energy: -143.936
where: short stacking energy: -65.195
Base-Backbone interact. energy: -0.380
local terms energy: -68.779471
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -15.374
flat angles C4'-P-C4' energy: -11.946
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -13.887
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -206.070624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.070624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.686527 (E_RNA)
where:
Base-Base interactions energy: -132.756
where: short stacking energy: -57.420
Base-Backbone interact. energy: -0.625
local terms energy: -74.131867
where:
bonds (distance) C4'-P energy: -11.597
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -13.543
flat angles P-C4'-P energy: -13.722
tors. eta vs tors. theta energy: -15.115
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -164.090621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.090621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.319367 (E_RNA)
where:
Base-Base interactions energy: -114.977
where: short stacking energy: -39.581
Base-Backbone interact. energy: -0.351
local terms energy: -49.759342
where:
bonds (distance) C4'-P energy: -10.779
bonds (distance) P-C4' energy: -16.145
flat angles C4'-P-C4' energy: -6.299
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -5.246
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -179.981859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.981859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.129509 (E_RNA)
where:
Base-Base interactions energy: -123.595
where: short stacking energy: -47.760
Base-Backbone interact. energy: -0.184
local terms energy: -57.350419
where:
bonds (distance) C4'-P energy: -8.529
bonds (distance) P-C4' energy: -12.396
flat angles C4'-P-C4' energy: -14.939
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -10.887
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 138
Temperature: 1.285714
Total energy: -161.942402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.942402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.208211 (E_RNA)
where:
Base-Base interactions energy: -115.913
where: short stacking energy: -45.224
Base-Backbone interact. energy: 1.108
local terms energy: -52.403192
where:
bonds (distance) C4'-P energy: -10.178
bonds (distance) P-C4' energy: -14.435
flat angles C4'-P-C4' energy: -6.556
flat angles P-C4'-P energy: -8.191
tors. eta vs tors. theta energy: -13.043
Dist. restrs. and SS energy: 5.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -112.691821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.691821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.586744 (E_RNA)
where:
Base-Base interactions energy: -77.837
where: short stacking energy: -25.073
Base-Backbone interact. energy: -0.602
local terms energy: -38.147974
where:
bonds (distance) C4'-P energy: -10.737
bonds (distance) P-C4' energy: -9.022
flat angles C4'-P-C4' energy: -12.099
flat angles P-C4'-P energy: -6.066
tors. eta vs tors. theta energy: -0.225
Dist. restrs. and SS energy: 3.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -218.455490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.455490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.534128 (E_RNA)
where:
Base-Base interactions energy: -149.016
where: short stacking energy: -66.798
Base-Backbone interact. energy: -0.100
local terms energy: -70.290872
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -13.511
flat angles C4'-P-C4' energy: -15.789
flat angles P-C4'-P energy: -6.106
tors. eta vs tors. theta energy: -19.209
Dist. restrs. and SS energy: 0.079 (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: 139
Temperature: 0.964286
Total energy: -224.313833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.313833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.311081 (E_RNA)
where:
Base-Base interactions energy: -146.644
where: short stacking energy: -58.527
Base-Backbone interact. energy: -0.338
local terms energy: -78.328789
where:
bonds (distance) C4'-P energy: -15.837
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -13.142
flat angles P-C4'-P energy: -12.950
tors. eta vs tors. theta energy: -20.367
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: 3, replica: 6
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -208.780576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.780576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.842800 (E_RNA)
where:
Base-Base interactions energy: -135.144
where: short stacking energy: -60.269
Base-Backbone interact. energy: 0.370
local terms energy: -74.257761
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -15.474
flat angles C4'-P-C4' energy: -14.782
flat angles P-C4'-P energy: -11.524
tors. eta vs tors. theta energy: -15.193
Dist. restrs. and SS energy: 0.062 (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: 1
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -205.802164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.802164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.418067 (E_RNA)
where:
Base-Base interactions energy: -132.908
where: short stacking energy: -57.283
Base-Backbone interact. energy: -0.632
local terms energy: -73.705446
where:
bonds (distance) C4'-P energy: -10.451
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -13.742
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -15.197
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -169.778366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.778366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.453918 (E_RNA)
where:
Base-Base interactions energy: -122.696
where: short stacking energy: -47.702
Base-Backbone interact. energy: -0.455
local terms energy: -48.227579
where:
bonds (distance) C4'-P energy: -6.233
bonds (distance) P-C4' energy: -18.735
flat angles C4'-P-C4' energy: -13.037
flat angles P-C4'-P energy: -2.887
tors. eta vs tors. theta energy: -7.336
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -189.081784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.081784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.200075 (E_RNA)
where:
Base-Base interactions energy: -124.161
where: short stacking energy: -52.536
Base-Backbone interact. energy: -0.027
local terms energy: -67.850098
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -18.173
flat angles C4'-P-C4' energy: -15.172
flat angles P-C4'-P energy: -8.364
tors. eta vs tors. theta energy: -11.963
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -146.947173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.947173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.663634 (E_RNA)
where:
Base-Base interactions energy: -106.252
where: short stacking energy: -41.759
Base-Backbone interact. energy: 2.025
local terms energy: -44.967243
where:
bonds (distance) C4'-P energy: -12.079
bonds (distance) P-C4' energy: -10.014
flat angles C4'-P-C4' energy: -10.933
flat angles P-C4'-P energy: -8.175
tors. eta vs tors. theta energy: -3.767
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -115.813941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.813941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.680211 (E_RNA)
where:
Base-Base interactions energy: -71.512
where: short stacking energy: -18.204
Base-Backbone interact. energy: -0.207
local terms energy: -50.961324
where:
bonds (distance) C4'-P energy: -13.168
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -12.523
flat angles P-C4'-P energy: -5.618
tors. eta vs tors. theta energy: -0.331
Dist. restrs. and SS energy: 6.866 (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: 140
Temperature: 0.900000
Total energy: -237.439049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.765143 (E_RNA)
where:
Base-Base interactions energy: -158.928
where: short stacking energy: -72.161
Base-Backbone interact. energy: -0.383
local terms energy: -78.454245
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -16.194
flat angles P-C4'-P energy: -13.226
tors. eta vs tors. theta energy: -16.386
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: 3
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -224.795797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.795797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.326094 (E_RNA)
where:
Base-Base interactions energy: -142.541
where: short stacking energy: -56.189
Base-Backbone interact. energy: -0.004
local terms energy: -82.780679
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -19.977
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -15.296
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: 3, replica: 1
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -208.694581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.694581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.601638 (E_RNA)
where:
Base-Base interactions energy: -137.970
where: short stacking energy: -55.193
Base-Backbone interact. energy: -1.039
local terms energy: -72.120482
where:
bonds (distance) C4'-P energy: -15.286
bonds (distance) P-C4' energy: -16.576
flat angles C4'-P-C4' energy: -14.895
flat angles P-C4'-P energy: -12.770
tors. eta vs tors. theta energy: -12.593
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -205.428639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.428639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.515277 (E_RNA)
where:
Base-Base interactions energy: -136.255
where: short stacking energy: -54.137
Base-Backbone interact. energy: -0.467
local terms energy: -69.069147
where:
bonds (distance) C4'-P energy: -9.397
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -17.173
flat angles P-C4'-P energy: -9.029
tors. eta vs tors. theta energy: -15.525
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -198.464552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.464552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.828229 (E_RNA)
where:
Base-Base interactions energy: -128.772
where: short stacking energy: -52.989
Base-Backbone interact. energy: -0.207
local terms energy: -70.989190
where:
bonds (distance) C4'-P energy: -15.676
bonds (distance) P-C4' energy: -16.816
flat angles C4'-P-C4' energy: -13.690
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -12.589
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -165.869841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.869841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.302225 (E_RNA)
where:
Base-Base interactions energy: -111.179
where: short stacking energy: -44.382
Base-Backbone interact. energy: -0.225
local terms energy: -58.884846
where:
bonds (distance) C4'-P energy: -11.939
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -10.782
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -9.708
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -118.020313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.020313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.055764 (E_RNA)
where:
Base-Base interactions energy: -83.658
where: short stacking energy: -35.570
Base-Backbone interact. energy: 2.246
local terms energy: -43.643210
where:
bonds (distance) C4'-P energy: -11.044
bonds (distance) P-C4' energy: -4.811
flat angles C4'-P-C4' energy: -14.954
flat angles P-C4'-P energy: -7.262
tors. eta vs tors. theta energy: -5.573
Dist. restrs. and SS energy: 7.035 (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: 2
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -124.944435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.944435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.660631 (E_RNA)
where:
Base-Base interactions energy: -86.669
where: short stacking energy: -33.469
Base-Backbone interact. energy: 1.605
local terms energy: -45.596395
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -10.306
flat angles C4'-P-C4' energy: -9.086
flat angles P-C4'-P energy: -2.284
tors. eta vs tors. theta energy: -8.932
Dist. restrs. and SS energy: 5.716 (S_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: 141
Temperature: 0.900000
Total energy: -231.573793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.573793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.914952 (E_RNA)
where:
Base-Base interactions energy: -150.939
where: short stacking energy: -67.902
Base-Backbone interact. energy: -0.627
local terms energy: -80.348902
where:
bonds (distance) C4'-P energy: -17.490
bonds (distance) P-C4' energy: -17.563
flat angles C4'-P-C4' energy: -18.405
flat angles P-C4'-P energy: -8.575
tors. eta vs tors. theta energy: -18.315
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -233.168943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.168943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.252707 (E_RNA)
where:
Base-Base interactions energy: -156.296
where: short stacking energy: -66.800
Base-Backbone interact. energy: -0.045
local terms energy: -78.251011
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -17.081
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -14.985
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -209.263375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.263375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.955165 (E_RNA)
where:
Base-Base interactions energy: -148.811
where: short stacking energy: -61.889
Base-Backbone interact. energy: -0.382
local terms energy: -61.153926
where:
bonds (distance) C4'-P energy: -13.641
bonds (distance) P-C4' energy: -10.599
flat angles C4'-P-C4' energy: -15.524
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: -12.121
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -210.846781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.846781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.088121 (E_RNA)
where:
Base-Base interactions energy: -142.251
where: short stacking energy: -58.597
Base-Backbone interact. energy: -0.097
local terms energy: -68.739779
where:
bonds (distance) C4'-P energy: -12.203
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -16.561
flat angles P-C4'-P energy: -7.120
tors. eta vs tors. theta energy: -15.843
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: 6
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -203.180180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.180180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.925480 (E_RNA)
where:
Base-Base interactions energy: -135.102
where: short stacking energy: -48.012
Base-Backbone interact. energy: -0.337
local terms energy: -69.658855
where:
bonds (distance) C4'-P energy: -14.366
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -15.689
flat angles P-C4'-P energy: -9.141
tors. eta vs tors. theta energy: -14.814
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -171.196294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.196294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.545136 (E_RNA)
where:
Base-Base interactions energy: -126.568
where: short stacking energy: -44.904
Base-Backbone interact. energy: -0.473
local terms energy: -49.554949
where:
bonds (distance) C4'-P energy: -6.612
bonds (distance) P-C4' energy: -14.096
flat angles C4'-P-C4' energy: -10.980
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -6.437
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.052 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -112.218484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.218484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.545159 (E_RNA)
where:
Base-Base interactions energy: -63.572
where: short stacking energy: -24.776
Base-Backbone interact. energy: -0.306
local terms energy: -53.667122
where:
bonds (distance) C4'-P energy: -14.015
bonds (distance) P-C4' energy: -15.994
flat angles C4'-P-C4' energy: -11.679
flat angles P-C4'-P energy: -9.429
tors. eta vs tors. theta energy: -2.550
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -128.881269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.881269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.046328 (E_RNA)
where:
Base-Base interactions energy: -84.245
where: short stacking energy: -34.397
Base-Backbone interact. energy: -0.855
local terms energy: -52.946913
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -15.832
flat angles C4'-P-C4' energy: -10.273
flat angles P-C4'-P energy: -9.283
tors. eta vs tors. theta energy: -2.819
Dist. restrs. and SS energy: 9.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -234.696930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.696930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.936646 (E_RNA)
where:
Base-Base interactions energy: -151.357
where: short stacking energy: -67.194
Base-Backbone interact. energy: -0.203
local terms energy: -83.446469
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -18.110
flat angles C4'-P-C4' energy: -17.674
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -16.539
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -229.068250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.068250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.115950 (E_RNA)
where:
Base-Base interactions energy: -156.725
where: short stacking energy: -69.733
Base-Backbone interact. energy: 0.896
local terms energy: -73.286427
where:
bonds (distance) C4'-P energy: -17.766
bonds (distance) P-C4' energy: -15.636
flat angles C4'-P-C4' energy: -14.528
flat angles P-C4'-P energy: -9.459
tors. eta vs tors. theta energy: -15.897
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: 4
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -198.837203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.837203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.319069 (E_RNA)
where:
Base-Base interactions energy: -130.937
where: short stacking energy: -48.755
Base-Backbone interact. energy: -0.177
local terms energy: -68.807956
where:
bonds (distance) C4'-P energy: -16.536
bonds (distance) P-C4' energy: -15.806
flat angles C4'-P-C4' energy: -15.021
flat angles P-C4'-P energy: -9.754
tors. eta vs tors. theta energy: -11.691
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -200.713707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.713707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.914465 (E_RNA)
where:
Base-Base interactions energy: -137.944
where: short stacking energy: -55.220
Base-Backbone interact. energy: -1.008
local terms energy: -66.193531
where:
bonds (distance) C4'-P energy: -13.010
bonds (distance) P-C4' energy: -16.452
flat angles C4'-P-C4' energy: -12.798
flat angles P-C4'-P energy: -9.494
tors. eta vs tors. theta energy: -14.440
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.231 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -194.866520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.866520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.488002 (E_RNA)
where:
Base-Base interactions energy: -130.734
where: short stacking energy: -52.022
Base-Backbone interact. energy: -0.749
local terms energy: -64.004662
where:
bonds (distance) C4'-P energy: -9.240
bonds (distance) P-C4' energy: -11.478
flat angles C4'-P-C4' energy: -18.911
flat angles P-C4'-P energy: -11.067
tors. eta vs tors. theta energy: -13.308
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -176.906402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.906402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.328642 (E_RNA)
where:
Base-Base interactions energy: -119.834
where: short stacking energy: -39.142
Base-Backbone interact. energy: -0.537
local terms energy: -56.956991
where:
bonds (distance) C4'-P energy: -11.168
bonds (distance) P-C4' energy: -16.778
flat angles C4'-P-C4' energy: -15.416
flat angles P-C4'-P energy: -7.870
tors. eta vs tors. theta energy: -5.726
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: 7, replica: 2
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -136.477550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.477550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.446733 (E_RNA)
where:
Base-Base interactions energy: -85.762
where: short stacking energy: -28.382
Base-Backbone interact. energy: -0.021
local terms energy: -59.768875
where:
bonds (distance) C4'-P energy: -14.194
bonds (distance) P-C4' energy: -20.116
flat angles C4'-P-C4' energy: -12.529
flat angles P-C4'-P energy: -8.165
tors. eta vs tors. theta energy: -4.765
Dist. restrs. and SS energy: 8.969 (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: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -85.484161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.484161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.718599 (E_RNA)
where:
Base-Base interactions energy: -50.031
where: short stacking energy: -20.504
Base-Backbone interact. energy: -0.457
local terms energy: -48.230413
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -18.905
flat angles C4'-P-C4' energy: -12.120
flat angles P-C4'-P energy: 0.734
tors. eta vs tors. theta energy: -0.025
Dist. restrs. and SS energy: 13.234 (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: 3
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -238.057505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.057505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.094030 (E_RNA)
where:
Base-Base interactions energy: -158.075
where: short stacking energy: -68.453
Base-Backbone interact. energy: -0.310
local terms energy: -79.709961
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -15.226
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -12.048
tors. eta vs tors. theta energy: -17.677
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -229.691452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.691452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.792634 (E_RNA)
where:
Base-Base interactions energy: -154.742
where: short stacking energy: -66.355
Base-Backbone interact. energy: -0.380
local terms energy: -74.670953
where:
bonds (distance) C4'-P energy: -16.806
bonds (distance) P-C4' energy: -16.643
flat angles C4'-P-C4' energy: -13.328
flat angles P-C4'-P energy: -11.754
tors. eta vs tors. theta energy: -16.139
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: 3, replica: 4
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -198.356609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.356609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.504522 (E_RNA)
where:
Base-Base interactions energy: -133.156
where: short stacking energy: -52.809
Base-Backbone interact. energy: -0.249
local terms energy: -66.099804
where:
bonds (distance) C4'-P energy: -11.328
bonds (distance) P-C4' energy: -12.668
flat angles C4'-P-C4' energy: -15.905
flat angles P-C4'-P energy: -13.733
tors. eta vs tors. theta energy: -12.466
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: 1
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -210.397695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.397695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.936743 (E_RNA)
where:
Base-Base interactions energy: -140.558
where: short stacking energy: -58.134
Base-Backbone interact. energy: 0.182
local terms energy: -73.299745
where:
bonds (distance) C4'-P energy: -14.581
bonds (distance) P-C4' energy: -16.618
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -12.213
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -180.266032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.266032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.816226 (E_RNA)
where:
Base-Base interactions energy: -125.328
where: short stacking energy: -49.106
Base-Backbone interact. energy: -2.157
local terms energy: -54.331555
where:
bonds (distance) C4'-P energy: -11.174
bonds (distance) P-C4' energy: -16.192
flat angles C4'-P-C4' energy: -11.433
flat angles P-C4'-P energy: -2.430
tors. eta vs tors. theta energy: -13.102
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -150.472163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.472163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.421368 (E_RNA)
where:
Base-Base interactions energy: -102.448
where: short stacking energy: -32.956
Base-Backbone interact. energy: 0.100
local terms energy: -54.073621
where:
bonds (distance) C4'-P energy: -9.239
bonds (distance) P-C4' energy: -12.889
flat angles C4'-P-C4' energy: -12.543
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -6.035
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: 5
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -160.442430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.442430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.656324 (E_RNA)
where:
Base-Base interactions energy: -122.968
where: short stacking energy: -46.144
Base-Backbone interact. energy: -1.293
local terms energy: -36.612915
where:
bonds (distance) C4'-P energy: -10.423
bonds (distance) P-C4' energy: -7.103
flat angles C4'-P-C4' energy: -8.904
flat angles P-C4'-P energy: -3.003
tors. eta vs tors. theta energy: -7.181
Dist. restrs. and SS energy: 0.214 (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: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -93.252826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.252826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.375593 (E_RNA)
where:
Base-Base interactions energy: -55.247
where: short stacking energy: -11.792
Base-Backbone interact. energy: 1.510
local terms energy: -50.437909
where:
bonds (distance) C4'-P energy: -17.239
bonds (distance) P-C4' energy: -14.067
flat angles C4'-P-C4' energy: -9.743
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: 1.173
Dist. restrs. and SS energy: 10.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -226.344894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.344894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.832036 (E_RNA)
where:
Base-Base interactions energy: -147.321
where: short stacking energy: -59.666
Base-Backbone interact. energy: -0.436
local terms energy: -79.545557
where:
bonds (distance) C4'-P energy: -13.982
bonds (distance) P-C4' energy: -15.154
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -17.322
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -223.080888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.080888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.459276 (E_RNA)
where:
Base-Base interactions energy: -147.089
where: short stacking energy: -67.655
Base-Backbone interact. energy: -0.436
local terms energy: -75.934451
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -16.771
flat angles C4'-P-C4' energy: -15.427
flat angles P-C4'-P energy: -11.173
tors. eta vs tors. theta energy: -18.747
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -202.357414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.357414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.540972 (E_RNA)
where:
Base-Base interactions energy: -132.211
where: short stacking energy: -52.865
Base-Backbone interact. energy: -1.054
local terms energy: -70.823320
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -16.334
flat angles C4'-P-C4' energy: -13.512
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -10.870
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -189.741701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.741701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.920173 (E_RNA)
where:
Base-Base interactions energy: -120.700
where: short stacking energy: -44.593
Base-Backbone interact. energy: -0.327
local terms energy: -69.093870
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -9.853
flat angles P-C4'-P energy: -13.954
tors. eta vs tors. theta energy: -8.975
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -196.752972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.752972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.032054 (E_RNA)
where:
Base-Base interactions energy: -127.880
where: short stacking energy: -46.611
Base-Backbone interact. energy: -0.600
local terms energy: -68.552786
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -12.592
flat angles P-C4'-P energy: -10.532
tors. eta vs tors. theta energy: -8.890
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -151.481076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.481076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.453697 (E_RNA)
where:
Base-Base interactions energy: -104.932
where: short stacking energy: -32.638
Base-Backbone interact. energy: -0.236
local terms energy: -50.285385
where:
bonds (distance) C4'-P energy: -6.698
bonds (distance) P-C4' energy: -15.280
flat angles C4'-P-C4' energy: -13.314
flat angles P-C4'-P energy: -7.304
tors. eta vs tors. theta energy: -7.689
Dist. restrs. and SS energy: 3.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -157.544228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.544228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.903354 (E_RNA)
where:
Base-Base interactions energy: -109.794
where: short stacking energy: -48.622
Base-Backbone interact. energy: -0.035
local terms energy: -52.074581
where:
bonds (distance) C4'-P energy: -8.729
bonds (distance) P-C4' energy: -17.888
flat angles C4'-P-C4' energy: -6.618
flat angles P-C4'-P energy: -10.160
tors. eta vs tors. theta energy: -8.679
Dist. restrs. and SS energy: 4.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -102.816746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.816746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.185183 (E_RNA)
where:
Base-Base interactions energy: -65.501
where: short stacking energy: -27.813
Base-Backbone interact. energy: -0.284
local terms energy: -45.399748
where:
bonds (distance) C4'-P energy: -6.460
bonds (distance) P-C4' energy: -12.384
flat angles C4'-P-C4' energy: -15.038
flat angles P-C4'-P energy: -5.458
tors. eta vs tors. theta energy: -6.059
Dist. restrs. and SS energy: 8.368 (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: 7
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -231.735218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.221250 (E_RNA)
where:
Base-Base interactions energy: -156.598
where: short stacking energy: -69.415
Base-Backbone interact. energy: -0.514
local terms energy: -75.108296
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -17.328
flat angles C4'-P-C4' energy: -11.054
flat angles P-C4'-P energy: -13.585
tors. eta vs tors. theta energy: -17.631
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: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -205.023069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.023069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.087178 (E_RNA)
where:
Base-Base interactions energy: -127.971
where: short stacking energy: -47.964
Base-Backbone interact. energy: -0.763
local terms energy: -76.634133
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -12.800
flat angles C4'-P-C4' energy: -19.331
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -12.849
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -221.281910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.281910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.281910 (E_RNA)
where:
Base-Base interactions energy: -148.824
where: short stacking energy: -64.591
Base-Backbone interact. energy: -0.192
local terms energy: -72.761117
where:
bonds (distance) C4'-P energy: -12.141
bonds (distance) P-C4' energy: -15.538
flat angles C4'-P-C4' energy: -12.189
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -17.949
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -203.413957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.413957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.677538 (E_RNA)
where:
Base-Base interactions energy: -141.045
where: short stacking energy: -58.929
Base-Backbone interact. energy: 0.479
local terms energy: -63.111313
where:
bonds (distance) C4'-P energy: -11.775
bonds (distance) P-C4' energy: -17.962
flat angles C4'-P-C4' energy: -11.962
flat angles P-C4'-P energy: -11.395
tors. eta vs tors. theta energy: -10.018
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -196.099027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.099027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.559668 (E_RNA)
where:
Base-Base interactions energy: -135.444
where: short stacking energy: -53.651
Base-Backbone interact. energy: -0.120
local terms energy: -61.491144
where:
bonds (distance) C4'-P energy: -11.748
bonds (distance) P-C4' energy: -14.076
flat angles C4'-P-C4' energy: -15.818
flat angles P-C4'-P energy: -4.927
tors. eta vs tors. theta energy: -14.922
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -193.687308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.687308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.774717 (E_RNA)
where:
Base-Base interactions energy: -127.884
where: short stacking energy: -47.203
Base-Backbone interact. energy: -0.362
local terms energy: -66.762518
where:
bonds (distance) C4'-P energy: -16.237
bonds (distance) P-C4' energy: -15.140
flat angles C4'-P-C4' energy: -11.913
flat angles P-C4'-P energy: -8.097
tors. eta vs tors. theta energy: -15.375
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -161.798182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.798182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.877678 (E_RNA)
where:
Base-Base interactions energy: -115.204
where: short stacking energy: -38.898
Base-Backbone interact. energy: -0.320
local terms energy: -50.353744
where:
bonds (distance) C4'-P energy: -12.025
bonds (distance) P-C4' energy: -10.515
flat angles C4'-P-C4' energy: -15.218
flat angles P-C4'-P energy: -5.088
tors. eta vs tors. theta energy: -7.508
Dist. restrs. and SS energy: 4.079 (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: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -100.864716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.864716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.835089 (E_RNA)
where:
Base-Base interactions energy: -75.684
where: short stacking energy: -22.556
Base-Backbone interact. energy: -0.634
local terms energy: -31.833964
where:
bonds (distance) C4'-P energy: -8.390
bonds (distance) P-C4' energy: -13.506
flat angles C4'-P-C4' energy: -3.219
flat angles P-C4'-P energy: -5.404
tors. eta vs tors. theta energy: -1.315
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -234.758786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.758786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.034199 (E_RNA)
where:
Base-Base interactions energy: -154.966
where: short stacking energy: -67.373
Base-Backbone interact. energy: -0.310
local terms energy: -80.136364
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -12.789
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -19.028
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.964286
Total energy: -209.460451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.460451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.049501 (E_RNA)
where:
Base-Base interactions energy: -144.718
where: short stacking energy: -62.745
Base-Backbone interact. energy: -0.304
local terms energy: -68.120266
where:
bonds (distance) C4'-P energy: -13.661
bonds (distance) P-C4' energy: -14.898
flat angles C4'-P-C4' energy: -14.030
flat angles P-C4'-P energy: -10.404
tors. eta vs tors. theta energy: -15.127
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -219.540920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.540920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.716729 (E_RNA)
where:
Base-Base interactions energy: -141.940
where: short stacking energy: -59.017
Base-Backbone interact. energy: -0.104
local terms energy: -77.973063
where:
bonds (distance) C4'-P energy: -15.507
bonds (distance) P-C4' energy: -15.993
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -17.451
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -192.659697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.659697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.671393 (E_RNA)
where:
Base-Base interactions energy: -121.665
where: short stacking energy: -43.692
Base-Backbone interact. energy: -0.810
local terms energy: -70.195998
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -16.212
flat angles C4'-P-C4' energy: -16.866
flat angles P-C4'-P energy: -9.278
tors. eta vs tors. theta energy: -9.232
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -184.314487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.314487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.519889 (E_RNA)
where:
Base-Base interactions energy: -131.728
where: short stacking energy: -47.673
Base-Backbone interact. energy: -0.329
local terms energy: -54.723059
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -11.569
flat angles C4'-P-C4' energy: -14.572
flat angles P-C4'-P energy: -5.398
tors. eta vs tors. theta energy: -8.821
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -189.521800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.521800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.127809 (E_RNA)
where:
Base-Base interactions energy: -126.089
where: short stacking energy: -51.617
Base-Backbone interact. energy: -0.517
local terms energy: -64.521950
where:
bonds (distance) C4'-P energy: -12.164
bonds (distance) P-C4' energy: -15.640
flat angles C4'-P-C4' energy: -14.206
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -11.318
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: 7, replica: 2
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -156.454232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.454232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.282855 (E_RNA)
where:
Base-Base interactions energy: -108.595
where: short stacking energy: -48.318
Base-Backbone interact. energy: 4.697
local terms energy: -55.568755
where:
bonds (distance) C4'-P energy: -12.939
bonds (distance) P-C4' energy: -15.168
flat angles C4'-P-C4' energy: -12.693
flat angles P-C4'-P energy: -1.963
tors. eta vs tors. theta energy: -12.805
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -95.954507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.954507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.277373 (E_RNA)
where:
Base-Base interactions energy: -70.869
where: short stacking energy: -25.185
Base-Backbone interact. energy: -0.522
local terms energy: -31.398486
where:
bonds (distance) C4'-P energy: -7.984
bonds (distance) P-C4' energy: -9.485
flat angles C4'-P-C4' energy: -8.838
flat angles P-C4'-P energy: -6.123
tors. eta vs tors. theta energy: 1.032
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -233.977490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.977490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.369986 (E_RNA)
where:
Base-Base interactions energy: -153.582
where: short stacking energy: -66.616
Base-Backbone interact. energy: -0.511
local terms energy: -82.457420
where:
bonds (distance) C4'-P energy: -14.117
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -16.187
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -19.110
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -221.294854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.294854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.554484 (E_RNA)
where:
Base-Base interactions energy: -144.181
where: short stacking energy: -57.105
Base-Backbone interact. energy: -0.152
local terms energy: -77.221516
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -17.501
flat angles C4'-P-C4' energy: -15.005
flat angles P-C4'-P energy: -10.694
tors. eta vs tors. theta energy: -15.442
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: 3, replica: 1
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -211.935865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.935865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.253855 (E_RNA)
where:
Base-Base interactions energy: -138.940
where: short stacking energy: -55.015
Base-Backbone interact. energy: -0.487
local terms energy: -77.107513
where:
bonds (distance) C4'-P energy: -17.350
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -15.287
flat angles P-C4'-P energy: -11.666
tors. eta vs tors. theta energy: -12.873
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.281 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -189.085773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.085773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.435365 (E_RNA)
where:
Base-Base interactions energy: -135.480
where: short stacking energy: -48.185
Base-Backbone interact. energy: -0.773
local terms energy: -53.182321
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -8.249
flat angles C4'-P-C4' energy: -9.853
flat angles P-C4'-P energy: -8.843
tors. eta vs tors. theta energy: -12.971
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -187.526900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.526900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.721556 (E_RNA)
where:
Base-Base interactions energy: -113.865
where: short stacking energy: -48.474
Base-Backbone interact. energy: 0.155
local terms energy: -75.116897
where:
bonds (distance) C4'-P energy: -17.566
bonds (distance) P-C4' energy: -12.993
flat angles C4'-P-C4' energy: -17.167
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -14.106
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -191.323728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.323728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.727779 (E_RNA)
where:
Base-Base interactions energy: -130.087
where: short stacking energy: -54.282
Base-Backbone interact. energy: -0.163
local terms energy: -61.891287
where:
bonds (distance) C4'-P energy: -17.382
bonds (distance) P-C4' energy: -11.904
flat angles C4'-P-C4' energy: -11.340
flat angles P-C4'-P energy: -7.343
tors. eta vs tors. theta energy: -13.921
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -161.537027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.537027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.518427 (E_RNA)
where:
Base-Base interactions energy: -114.895
where: short stacking energy: -41.260
Base-Backbone interact. energy: -0.081
local terms energy: -50.859070
where:
bonds (distance) C4'-P energy: -12.800
bonds (distance) P-C4' energy: -12.684
flat angles C4'-P-C4' energy: -7.064
flat angles P-C4'-P energy: -7.280
tors. eta vs tors. theta energy: -11.030
Dist. restrs. and SS energy: 3.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -85.642514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.642514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.568683 (E_RNA)
where:
Base-Base interactions energy: -48.402
where: short stacking energy: -31.885
Base-Backbone interact. energy: 0.544
local terms energy: -53.675747
where:
bonds (distance) C4'-P energy: -8.928
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -12.553
flat angles P-C4'-P energy: -7.377
tors. eta vs tors. theta energy: -6.152
Dist. restrs. and SS energy: 13.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -230.516431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.516431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.740598 (E_RNA)
where:
Base-Base interactions energy: -155.271
where: short stacking energy: -68.023
Base-Backbone interact. energy: -0.437
local terms energy: -75.033105
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -13.709
flat angles P-C4'-P energy: -8.926
tors. eta vs tors. theta energy: -20.701
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: 3
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -222.346006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.346006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.359936 (E_RNA)
where:
Base-Base interactions energy: -153.939
where: short stacking energy: -64.535
Base-Backbone interact. energy: -0.066
local terms energy: -68.354969
where:
bonds (distance) C4'-P energy: -10.145
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -17.128
flat angles P-C4'-P energy: -11.086
tors. eta vs tors. theta energy: -13.742
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -199.620672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.620672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.151991 (E_RNA)
where:
Base-Base interactions energy: -134.193
where: short stacking energy: -53.455
Base-Backbone interact. energy: -0.490
local terms energy: -65.468952
where:
bonds (distance) C4'-P energy: -13.952
bonds (distance) P-C4' energy: -13.751
flat angles C4'-P-C4' energy: -15.804
flat angles P-C4'-P energy: -8.631
tors. eta vs tors. theta energy: -13.331
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -199.844880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.844880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.393245 (E_RNA)
where:
Base-Base interactions energy: -131.186
where: short stacking energy: -52.561
Base-Backbone interact. energy: -0.675
local terms energy: -69.417400
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -15.660
flat angles C4'-P-C4' energy: -13.478
flat angles P-C4'-P energy: -12.312
tors. eta vs tors. theta energy: -12.224
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -214.301595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.301595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.406093 (E_RNA)
where:
Base-Base interactions energy: -140.095
where: short stacking energy: -60.806
Base-Backbone interact. energy: 1.068
local terms energy: -76.307193
where:
bonds (distance) C4'-P energy: -13.536
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -20.035
flat angles P-C4'-P energy: -7.737
tors. eta vs tors. theta energy: -16.096
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -187.561130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.561130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.757949 (E_RNA)
where:
Base-Base interactions energy: -125.627
where: short stacking energy: -49.494
Base-Backbone interact. energy: -0.512
local terms energy: -63.990816
where:
bonds (distance) C4'-P energy: -10.671
bonds (distance) P-C4' energy: -15.442
flat angles C4'-P-C4' energy: -12.956
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -11.392
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -166.341337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.341337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.854336 (E_RNA)
where:
Base-Base interactions energy: -120.257
where: short stacking energy: -46.771
Base-Backbone interact. energy: -0.300
local terms energy: -52.924863
where:
bonds (distance) C4'-P energy: -9.152
bonds (distance) P-C4' energy: -19.262
flat angles C4'-P-C4' energy: -7.730
flat angles P-C4'-P energy: -7.888
tors. eta vs tors. theta energy: -8.892
Dist. restrs. and SS energy: 6.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -104.038811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.038811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.812730 (E_RNA)
where:
Base-Base interactions energy: -66.872
where: short stacking energy: -25.683
Base-Backbone interact. energy: -0.072
local terms energy: -40.868827
where:
bonds (distance) C4'-P energy: -7.564
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -7.541
flat angles P-C4'-P energy: -4.072
tors. eta vs tors. theta energy: -5.064
Dist. restrs. and SS energy: 3.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -235.195872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.195872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.334755 (E_RNA)
where:
Base-Base interactions energy: -159.912
where: short stacking energy: -74.153
Base-Backbone interact. energy: -0.390
local terms energy: -75.944155
where:
bonds (distance) C4'-P energy: -15.830
bonds (distance) P-C4' energy: -16.696
flat angles C4'-P-C4' energy: -14.117
flat angles P-C4'-P energy: -7.544
tors. eta vs tors. theta energy: -21.756
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -209.413356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.413356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.748154 (E_RNA)
where:
Base-Base interactions energy: -142.578
where: short stacking energy: -53.896
Base-Backbone interact. energy: -0.177
local terms energy: -66.993654
where:
bonds (distance) C4'-P energy: -15.917
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -14.000
flat angles P-C4'-P energy: -6.384
tors. eta vs tors. theta energy: -13.715
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -214.873207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.873207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.987212 (E_RNA)
where:
Base-Base interactions energy: -144.608
where: short stacking energy: -58.036
Base-Backbone interact. energy: -0.225
local terms energy: -70.846410
where:
bonds (distance) C4'-P energy: -14.652
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -15.139
flat angles P-C4'-P energy: -9.050
tors. eta vs tors. theta energy: -12.907
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -221.430532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.430532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.529584 (E_RNA)
where:
Base-Base interactions energy: -149.293
where: short stacking energy: -61.868
Base-Backbone interact. energy: -0.345
local terms energy: -74.437047
where:
bonds (distance) C4'-P energy: -16.919
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -13.316
flat angles P-C4'-P energy: -10.345
tors. eta vs tors. theta energy: -16.287
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -189.137906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.137906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.046242 (E_RNA)
where:
Base-Base interactions energy: -124.981
where: short stacking energy: -48.460
Base-Backbone interact. energy: -0.602
local terms energy: -64.463034
where:
bonds (distance) C4'-P energy: -13.014
bonds (distance) P-C4' energy: -16.491
flat angles C4'-P-C4' energy: -15.730
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -10.733
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -176.779093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.779093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.006769 (E_RNA)
where:
Base-Base interactions energy: -119.153
where: short stacking energy: -43.897
Base-Backbone interact. energy: -0.357
local terms energy: -60.529315
where:
bonds (distance) C4'-P energy: -14.070
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -11.290
flat angles P-C4'-P energy: -7.853
tors. eta vs tors. theta energy: -9.296
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -165.167270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.167270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.049530 (E_RNA)
where:
Base-Base interactions energy: -107.388
where: short stacking energy: -39.705
Base-Backbone interact. energy: -0.479
local terms energy: -63.205392
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -17.719
flat angles C4'-P-C4' energy: -11.304
flat angles P-C4'-P energy: -10.102
tors. eta vs tors. theta energy: -7.340
Dist. restrs. and SS energy: 5.882 (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: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -129.282172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.282172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.789881 (E_RNA)
where:
Base-Base interactions energy: -85.732
where: short stacking energy: -34.046
Base-Backbone interact. energy: -0.153
local terms energy: -46.988135
where:
bonds (distance) C4'-P energy: -10.029
bonds (distance) P-C4' energy: -14.909
flat angles C4'-P-C4' energy: -11.516
flat angles P-C4'-P energy: -5.837
tors. eta vs tors. theta energy: -4.698
Dist. restrs. and SS energy: 2.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -216.876754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.876754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.395158 (E_RNA)
where:
Base-Base interactions energy: -132.595
where: short stacking energy: -51.194
Base-Backbone interact. energy: -0.596
local terms energy: -84.203812
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -16.537
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -226.829267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.829267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.891128 (E_RNA)
where:
Base-Base interactions energy: -149.146
where: short stacking energy: -66.606
Base-Backbone interact. energy: 0.149
local terms energy: -77.893525
where:
bonds (distance) C4'-P energy: -12.955
bonds (distance) P-C4' energy: -17.483
flat angles C4'-P-C4' energy: -16.566
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -17.048
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -217.686104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.686104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.902972 (E_RNA)
where:
Base-Base interactions energy: -140.264
where: short stacking energy: -59.911
Base-Backbone interact. energy: -0.162
local terms energy: -81.797587
where:
bonds (distance) C4'-P energy: -13.750
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -8.385
tors. eta vs tors. theta energy: -22.254
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.320 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -201.638659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.638659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.753237 (E_RNA)
where:
Base-Base interactions energy: -136.122
where: short stacking energy: -52.722
Base-Backbone interact. energy: -0.161
local terms energy: -66.576093
where:
bonds (distance) C4'-P energy: -13.886
bonds (distance) P-C4' energy: -16.923
flat angles C4'-P-C4' energy: -14.234
flat angles P-C4'-P energy: -8.581
tors. eta vs tors. theta energy: -12.953
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -191.884692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.884692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.578687 (E_RNA)
where:
Base-Base interactions energy: -132.640
where: short stacking energy: -51.041
Base-Backbone interact. energy: -0.780
local terms energy: -60.489010
where:
bonds (distance) C4'-P energy: -12.422
bonds (distance) P-C4' energy: -18.675
flat angles C4'-P-C4' energy: -10.518
flat angles P-C4'-P energy: -6.763
tors. eta vs tors. theta energy: -12.111
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -180.660203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.660203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.715809 (E_RNA)
where:
Base-Base interactions energy: -124.568
where: short stacking energy: -49.341
Base-Backbone interact. energy: -0.167
local terms energy: -56.981337
where:
bonds (distance) C4'-P energy: -14.940
bonds (distance) P-C4' energy: -15.641
flat angles C4'-P-C4' energy: -3.938
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -9.809
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -148.582151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.582151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.105330 (E_RNA)
where:
Base-Base interactions energy: -95.863
where: short stacking energy: -32.105
Base-Backbone interact. energy: -0.231
local terms energy: -56.239028
where:
bonds (distance) C4'-P energy: -12.575
bonds (distance) P-C4' energy: -12.296
flat angles C4'-P-C4' energy: -12.498
flat angles P-C4'-P energy: -10.559
tors. eta vs tors. theta energy: -8.311
Dist. restrs. and SS energy: 3.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -151.628942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.628942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.914656 (E_RNA)
where:
Base-Base interactions energy: -98.145
where: short stacking energy: -42.256
Base-Backbone interact. energy: -0.260
local terms energy: -57.510448
where:
bonds (distance) C4'-P energy: -10.934
bonds (distance) P-C4' energy: -16.540
flat angles C4'-P-C4' energy: -12.836
flat angles P-C4'-P energy: -7.585
tors. eta vs tors. theta energy: -9.615
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -216.191224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.191224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.221186 (E_RNA)
where:
Base-Base interactions energy: -141.543
where: short stacking energy: -53.712
Base-Backbone interact. energy: -1.220
local terms energy: -73.546303
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -18.068
flat angles C4'-P-C4' energy: -13.265
flat angles P-C4'-P energy: -10.733
tors. eta vs tors. theta energy: -15.433
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -223.574364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.574364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.673610 (E_RNA)
where:
Base-Base interactions energy: -146.063
where: short stacking energy: -64.032
Base-Backbone interact. energy: -0.579
local terms energy: -78.162055
where:
bonds (distance) C4'-P energy: -17.034
bonds (distance) P-C4' energy: -16.785
flat angles C4'-P-C4' energy: -20.194
flat angles P-C4'-P energy: -11.057
tors. eta vs tors. theta energy: -13.092
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -227.805682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.805682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.831357 (E_RNA)
where:
Base-Base interactions energy: -152.457
where: short stacking energy: -68.336
Base-Backbone interact. energy: 0.032
local terms energy: -75.406051
where:
bonds (distance) C4'-P energy: -9.467
bonds (distance) P-C4' energy: -18.509
flat angles C4'-P-C4' energy: -19.525
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -17.262
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: 3
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -212.034803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.034803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.202085 (E_RNA)
where:
Base-Base interactions energy: -139.157
where: short stacking energy: -54.703
Base-Backbone interact. energy: -0.065
local terms energy: -73.544380
where:
bonds (distance) C4'-P energy: -15.576
bonds (distance) P-C4' energy: -18.259
flat angles C4'-P-C4' energy: -11.636
flat angles P-C4'-P energy: -9.698
tors. eta vs tors. theta energy: -18.376
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -187.699566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.699566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.093865 (E_RNA)
where:
Base-Base interactions energy: -130.979
where: short stacking energy: -47.560
Base-Backbone interact. energy: -0.781
local terms energy: -58.032921
where:
bonds (distance) C4'-P energy: -8.588
bonds (distance) P-C4' energy: -15.802
flat angles C4'-P-C4' energy: -13.041
flat angles P-C4'-P energy: -8.933
tors. eta vs tors. theta energy: -11.669
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -167.653591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.916579 (E_RNA)
where:
Base-Base interactions energy: -123.205
where: short stacking energy: -50.205
Base-Backbone interact. energy: -0.672
local terms energy: -51.185945
where:
bonds (distance) C4'-P energy: -10.912
bonds (distance) P-C4' energy: -16.745
flat angles C4'-P-C4' energy: -5.234
flat angles P-C4'-P energy: -4.491
tors. eta vs tors. theta energy: -13.804
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.146 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -155.551803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.551803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.684957 (E_RNA)
where:
Base-Base interactions energy: -93.461
where: short stacking energy: -40.212
Base-Backbone interact. energy: -0.662
local terms energy: -65.561755
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -8.309
flat angles P-C4'-P energy: -8.628
tors. eta vs tors. theta energy: -10.510
Dist. restrs. and SS energy: 4.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -118.679714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.679714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.582987 (E_RNA)
where:
Base-Base interactions energy: -75.915
where: short stacking energy: -25.322
Base-Backbone interact. energy: 5.578
local terms energy: -54.246550
where:
bonds (distance) C4'-P energy: -17.130
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -8.293
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -4.207
Dist. restrs. and SS energy: 5.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -224.012520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.012520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.356424 (E_RNA)
where:
Base-Base interactions energy: -147.222
where: short stacking energy: -64.816
Base-Backbone interact. energy: -0.495
local terms energy: -78.428163
where:
bonds (distance) C4'-P energy: -13.969
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -15.414
flat angles P-C4'-P energy: -10.979
tors. eta vs tors. theta energy: -17.046
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -211.877283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.877283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.021471 (E_RNA)
where:
Base-Base interactions energy: -144.637
where: short stacking energy: -57.166
Base-Backbone interact. energy: -0.836
local terms energy: -66.548121
where:
bonds (distance) C4'-P energy: -12.833
bonds (distance) P-C4' energy: -12.894
flat angles C4'-P-C4' energy: -16.343
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -12.995
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -214.854824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.854824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.020214 (E_RNA)
where:
Base-Base interactions energy: -147.117
where: short stacking energy: -60.234
Base-Backbone interact. energy: -0.115
local terms energy: -68.998393
where:
bonds (distance) C4'-P energy: -9.518
bonds (distance) P-C4' energy: -14.143
flat angles C4'-P-C4' energy: -20.144
flat angles P-C4'-P energy: -8.370
tors. eta vs tors. theta energy: -16.823
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -210.272712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.272712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.701093 (E_RNA)
where:
Base-Base interactions energy: -141.943
where: short stacking energy: -54.187
Base-Backbone interact. energy: -0.256
local terms energy: -68.501576
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -16.977
flat angles P-C4'-P energy: -4.834
tors. eta vs tors. theta energy: -13.718
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: 5, replica: 1
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -193.383511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.383511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.161309 (E_RNA)
where:
Base-Base interactions energy: -123.860
where: short stacking energy: -43.116
Base-Backbone interact. energy: -0.541
local terms energy: -69.782201
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -18.554
flat angles C4'-P-C4' energy: -13.286
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -8.694
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -156.325745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.325745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.271611 (E_RNA)
where:
Base-Base interactions energy: -108.165
where: short stacking energy: -30.937
Base-Backbone interact. energy: -0.069
local terms energy: -53.294395
where:
bonds (distance) C4'-P energy: -16.056
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -11.408
flat angles P-C4'-P energy: -3.793
tors. eta vs tors. theta energy: -3.717
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.256 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -158.579004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.579004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.249162 (E_RNA)
where:
Base-Base interactions energy: -108.020
where: short stacking energy: -35.089
Base-Backbone interact. energy: -0.348
local terms energy: -53.880631
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -11.216
flat angles C4'-P-C4' energy: -12.323
flat angles P-C4'-P energy: -8.805
tors. eta vs tors. theta energy: -7.611
Dist. restrs. and SS energy: 3.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -136.324499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.324499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.782402 (E_RNA)
where:
Base-Base interactions energy: -95.973
where: short stacking energy: -33.790
Base-Backbone interact. energy: -0.419
local terms energy: -43.991906
where:
bonds (distance) C4'-P energy: -11.466
bonds (distance) P-C4' energy: -9.548
flat angles C4'-P-C4' energy: -6.259
flat angles P-C4'-P energy: -10.943
tors. eta vs tors. theta energy: -5.777
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -217.496284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.496284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.831677 (E_RNA)
where:
Base-Base interactions energy: -139.678
where: short stacking energy: -59.898
Base-Backbone interact. energy: 0.841
local terms energy: -80.424685
where:
bonds (distance) C4'-P energy: -16.288
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -14.376
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -16.931
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -214.772139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.772139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.897717 (E_RNA)
where:
Base-Base interactions energy: -147.657
where: short stacking energy: -60.919
Base-Backbone interact. energy: -0.136
local terms energy: -67.595719
where:
bonds (distance) C4'-P energy: -12.663
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -13.408
flat angles P-C4'-P energy: -9.873
tors. eta vs tors. theta energy: -12.794
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -202.312144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.312144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.536194 (E_RNA)
where:
Base-Base interactions energy: -126.843
where: short stacking energy: -48.041
Base-Backbone interact. energy: -1.307
local terms energy: -76.400912
where:
bonds (distance) C4'-P energy: -18.226
bonds (distance) P-C4' energy: -15.148
flat angles C4'-P-C4' energy: -17.201
flat angles P-C4'-P energy: -13.123
tors. eta vs tors. theta energy: -12.704
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -207.991581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.991581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.263767 (E_RNA)
where:
Base-Base interactions energy: -139.780
where: short stacking energy: -62.976
Base-Backbone interact. energy: -0.396
local terms energy: -68.088278
where:
bonds (distance) C4'-P energy: -14.052
bonds (distance) P-C4' energy: -16.346
flat angles C4'-P-C4' energy: -9.431
flat angles P-C4'-P energy: -12.140
tors. eta vs tors. theta energy: -16.119
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -175.326053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.326053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.831033 (E_RNA)
where:
Base-Base interactions energy: -115.939
where: short stacking energy: -37.802
Base-Backbone interact. energy: -0.482
local terms energy: -59.410382
where:
bonds (distance) C4'-P energy: -13.338
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -10.240
flat angles P-C4'-P energy: -6.601
tors. eta vs tors. theta energy: -9.739
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: 6, replica: 2
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -156.281825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.281825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.676259 (E_RNA)
where:
Base-Base interactions energy: -100.817
where: short stacking energy: -38.462
Base-Backbone interact. energy: 5.052
local terms energy: -68.345267
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -8.562
tors. eta vs tors. theta energy: -9.707
Dist. restrs. and SS energy: 7.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -168.638994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.638994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.390676 (E_RNA)
where:
Base-Base interactions energy: -110.904
where: short stacking energy: -46.077
Base-Backbone interact. energy: -0.445
local terms energy: -59.936210
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -16.237
flat angles C4'-P-C4' energy: -11.739
flat angles P-C4'-P energy: -10.075
tors. eta vs tors. theta energy: -9.173
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -144.598341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.598341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.628073 (E_RNA)
where:
Base-Base interactions energy: -90.613
where: short stacking energy: -38.517
Base-Backbone interact. energy: -0.115
local terms energy: -57.623361
where:
bonds (distance) C4'-P energy: -14.034
bonds (distance) P-C4' energy: -15.527
flat angles C4'-P-C4' energy: -15.093
flat angles P-C4'-P energy: -9.498
tors. eta vs tors. theta energy: -3.473
Dist. restrs. and SS energy: 3.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -221.836239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.836239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.253644 (E_RNA)
where:
Base-Base interactions energy: -138.795
where: short stacking energy: -55.628
Base-Backbone interact. energy: -0.131
local terms energy: -83.847901
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -19.266
flat angles C4'-P-C4' energy: -14.171
flat angles P-C4'-P energy: -15.984
tors. eta vs tors. theta energy: -16.198
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -218.785318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.785318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.811202 (E_RNA)
where:
Base-Base interactions energy: -146.146
where: short stacking energy: -66.482
Base-Backbone interact. energy: -0.477
local terms energy: -75.717327
where:
bonds (distance) C4'-P energy: -17.126
bonds (distance) P-C4' energy: -18.788
flat angles C4'-P-C4' energy: -14.807
flat angles P-C4'-P energy: -9.315
tors. eta vs tors. theta energy: -15.681
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -201.309659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.309659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.074408 (E_RNA)
where:
Base-Base interactions energy: -130.731
where: short stacking energy: -55.250
Base-Backbone interact. energy: -0.477
local terms energy: -73.005654
where:
bonds (distance) C4'-P energy: -15.232
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -18.150
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -11.101
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -196.843473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.843473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.555426 (E_RNA)
where:
Base-Base interactions energy: -136.347
where: short stacking energy: -53.957
Base-Backbone interact. energy: 1.284
local terms energy: -62.969154
where:
bonds (distance) C4'-P energy: -13.552
bonds (distance) P-C4' energy: -13.530
flat angles C4'-P-C4' energy: -14.936
flat angles P-C4'-P energy: -9.592
tors. eta vs tors. theta energy: -11.359
Dist. restrs. and SS energy: 0.712 (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: 1
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -180.892571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.892571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.633583 (E_RNA)
where:
Base-Base interactions energy: -116.003
where: short stacking energy: -38.100
Base-Backbone interact. energy: -1.242
local terms energy: -64.388826
where:
bonds (distance) C4'-P energy: -13.688
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -7.739
tors. eta vs tors. theta energy: -9.056
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: 6, replica: 2
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -178.226760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.226760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.230201 (E_RNA)
where:
Base-Base interactions energy: -120.734
where: short stacking energy: -52.332
Base-Backbone interact. energy: -0.154
local terms energy: -62.341508
where:
bonds (distance) C4'-P energy: -12.131
bonds (distance) P-C4' energy: -17.197
flat angles C4'-P-C4' energy: -10.943
flat angles P-C4'-P energy: -7.137
tors. eta vs tors. theta energy: -14.934
Dist. restrs. and SS energy: 5.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -172.523811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.523811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.279599 (E_RNA)
where:
Base-Base interactions energy: -115.827
where: short stacking energy: -49.057
Base-Backbone interact. energy: -0.445
local terms energy: -58.902059
where:
bonds (distance) C4'-P energy: -11.463
bonds (distance) P-C4' energy: -15.553
flat angles C4'-P-C4' energy: -12.943
flat angles P-C4'-P energy: -9.769
tors. eta vs tors. theta energy: -9.173
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -139.810116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.810116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.517336 (E_RNA)
where:
Base-Base interactions energy: -94.200
where: short stacking energy: -40.669
Base-Backbone interact. energy: -0.288
local terms energy: -54.029288
where:
bonds (distance) C4'-P energy: -9.677
bonds (distance) P-C4' energy: -18.606
flat angles C4'-P-C4' energy: -15.086
flat angles P-C4'-P energy: -3.954
tors. eta vs tors. theta energy: -6.706
Dist. restrs. and SS energy: 8.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -233.643317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.643317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.133687 (E_RNA)
where:
Base-Base interactions energy: -154.102
where: short stacking energy: -66.031
Base-Backbone interact. energy: -0.074
local terms energy: -79.957365
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -18.564
flat angles C4'-P-C4' energy: -16.635
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -17.190
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -224.190451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.190451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.608023 (E_RNA)
where:
Base-Base interactions energy: -144.465
where: short stacking energy: -57.894
Base-Backbone interact. energy: -0.391
local terms energy: -80.123717
where:
bonds (distance) C4'-P energy: -19.393
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -13.727
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -18.956
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -211.188285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.188285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.260645 (E_RNA)
where:
Base-Base interactions energy: -140.301
where: short stacking energy: -62.393
Base-Backbone interact. energy: -0.197
local terms energy: -71.762958
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -15.689
flat angles C4'-P-C4' energy: -14.319
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -12.726
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -195.567337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.567337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.195246 (E_RNA)
where:
Base-Base interactions energy: -127.496
where: short stacking energy: -48.602
Base-Backbone interact. energy: -0.663
local terms energy: -68.036467
where:
bonds (distance) C4'-P energy: -12.344
bonds (distance) P-C4' energy: -17.395
flat angles C4'-P-C4' energy: -17.682
flat angles P-C4'-P energy: -9.131
tors. eta vs tors. theta energy: -11.484
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -178.755826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.755826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.257059 (E_RNA)
where:
Base-Base interactions energy: -111.896
where: short stacking energy: -35.198
Base-Backbone interact. energy: -1.016
local terms energy: -67.803543
where:
bonds (distance) C4'-P energy: -14.430
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -15.301
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -9.504
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -195.999937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.999937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.531904 (E_RNA)
where:
Base-Base interactions energy: -130.542
where: short stacking energy: -51.225
Base-Backbone interact. energy: 0.123
local terms energy: -66.754126
where:
bonds (distance) C4'-P energy: -10.946
bonds (distance) P-C4' energy: -14.237
flat angles C4'-P-C4' energy: -17.167
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: -9.130
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -167.944052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.944052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.296014 (E_RNA)
where:
Base-Base interactions energy: -114.771
where: short stacking energy: -50.100
Base-Backbone interact. energy: -0.613
local terms energy: -58.911755
where:
bonds (distance) C4'-P energy: -11.636
bonds (distance) P-C4' energy: -15.505
flat angles C4'-P-C4' energy: -10.802
flat angles P-C4'-P energy: -7.610
tors. eta vs tors. theta energy: -13.358
Dist. restrs. and SS energy: 6.352 (S_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: 155
Temperature: 1.350000
Total energy: -123.852151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.852151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.573062 (E_RNA)
where:
Base-Base interactions energy: -81.993
where: short stacking energy: -31.448
Base-Backbone interact. energy: 1.600
local terms energy: -47.180390
where:
bonds (distance) C4'-P energy: -12.455
bonds (distance) P-C4' energy: -18.732
flat angles C4'-P-C4' energy: -10.800
flat angles P-C4'-P energy: -1.002
tors. eta vs tors. theta energy: -4.192
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -240.349665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.349665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.549666 (E_RNA)
where:
Base-Base interactions energy: -158.635
where: short stacking energy: -67.013
Base-Backbone interact. energy: -0.173
local terms energy: -81.741688
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -16.579
flat angles C4'-P-C4' energy: -18.140
flat angles P-C4'-P energy: -11.354
tors. eta vs tors. theta energy: -17.692
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: 4
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -228.274357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.274357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.447377 (E_RNA)
where:
Base-Base interactions energy: -147.390
where: short stacking energy: -59.118
Base-Backbone interact. energy: -0.030
local terms energy: -81.259075
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -17.669
flat angles C4'-P-C4' energy: -17.987
flat angles P-C4'-P energy: -9.238
tors. eta vs tors. theta energy: -20.304
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -209.959794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.959794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.519952 (E_RNA)
where:
Base-Base interactions energy: -139.567
where: short stacking energy: -54.311
Base-Backbone interact. energy: -0.567
local terms energy: -70.385423
where:
bonds (distance) C4'-P energy: -16.098
bonds (distance) P-C4' energy: -15.886
flat angles C4'-P-C4' energy: -17.078
flat angles P-C4'-P energy: -7.438
tors. eta vs tors. theta energy: -13.886
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -200.691815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.691815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.019238 (E_RNA)
where:
Base-Base interactions energy: -132.304
where: short stacking energy: -46.025
Base-Backbone interact. energy: 4.670
local terms energy: -73.385349
where:
bonds (distance) C4'-P energy: -14.842
bonds (distance) P-C4' energy: -18.424
flat angles C4'-P-C4' energy: -14.740
flat angles P-C4'-P energy: -13.612
tors. eta vs tors. theta energy: -11.766
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -188.628022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.628022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.057017 (E_RNA)
where:
Base-Base interactions energy: -125.433
where: short stacking energy: -49.734
Base-Backbone interact. energy: -0.504
local terms energy: -64.955954
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -14.495
flat angles C4'-P-C4' energy: -15.886
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -13.083
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -172.580341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.580341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.344501 (E_RNA)
where:
Base-Base interactions energy: -109.664
where: short stacking energy: -42.633
Base-Backbone interact. energy: -0.166
local terms energy: -66.192131
where:
bonds (distance) C4'-P energy: -14.989
bonds (distance) P-C4' energy: -18.038
flat angles C4'-P-C4' energy: -16.453
flat angles P-C4'-P energy: -8.530
tors. eta vs tors. theta energy: -8.181
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -154.462895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.462895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.922597 (E_RNA)
where:
Base-Base interactions energy: -93.862
where: short stacking energy: -36.536
Base-Backbone interact. energy: -0.051
local terms energy: -65.284383
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -11.260
flat angles C4'-P-C4' energy: -13.909
flat angles P-C4'-P energy: -11.549
tors. eta vs tors. theta energy: -13.181
Dist. restrs. and SS energy: 4.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -105.819219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.673757 (E_RNA)
where:
Base-Base interactions energy: -69.539
where: short stacking energy: -35.156
Base-Backbone interact. energy: -0.251
local terms energy: -46.383097
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -10.103
flat angles C4'-P-C4' energy: -10.570
flat angles P-C4'-P energy: -6.413
tors. eta vs tors. theta energy: -4.135
Dist. restrs. and SS energy: 8.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -234.405438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.405438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.477903 (E_RNA)
where:
Base-Base interactions energy: -152.189
where: short stacking energy: -68.555
Base-Backbone interact. energy: -0.184
local terms energy: -82.147798
where:
bonds (distance) C4'-P energy: -16.947
bonds (distance) P-C4' energy: -19.159
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -15.619
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -226.076559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.076559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.116633 (E_RNA)
where:
Base-Base interactions energy: -147.552
where: short stacking energy: -60.233
Base-Backbone interact. energy: -0.257
local terms energy: -78.838970
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -16.827
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -21.232
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -216.112426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.112426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.348898 (E_RNA)
where:
Base-Base interactions energy: -143.053
where: short stacking energy: -57.075
Base-Backbone interact. energy: -0.686
local terms energy: -72.735053
where:
bonds (distance) C4'-P energy: -15.519
bonds (distance) P-C4' energy: -13.367
flat angles C4'-P-C4' energy: -14.040
flat angles P-C4'-P energy: -12.440
tors. eta vs tors. theta energy: -17.369
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -205.356511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.356511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.604640 (E_RNA)
where:
Base-Base interactions energy: -138.063
where: short stacking energy: -53.688
Base-Backbone interact. energy: 0.077
local terms energy: -67.618844
where:
bonds (distance) C4'-P energy: -14.463
bonds (distance) P-C4' energy: -19.697
flat angles C4'-P-C4' energy: -13.354
flat angles P-C4'-P energy: -10.337
tors. eta vs tors. theta energy: -9.768
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -190.561900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.561900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.538083 (E_RNA)
where:
Base-Base interactions energy: -130.384
where: short stacking energy: -44.720
Base-Backbone interact. energy: -0.599
local terms energy: -63.690833
where:
bonds (distance) C4'-P energy: -18.781
bonds (distance) P-C4' energy: -12.577
flat angles C4'-P-C4' energy: -12.101
flat angles P-C4'-P energy: -11.021
tors. eta vs tors. theta energy: -9.210
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.136 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -189.401648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.401648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.333291 (E_RNA)
where:
Base-Base interactions energy: -127.415
where: short stacking energy: -47.768
Base-Backbone interact. energy: -0.704
local terms energy: -63.111894
where:
bonds (distance) C4'-P energy: -14.709
bonds (distance) P-C4' energy: -13.809
flat angles C4'-P-C4' energy: -16.384
flat angles P-C4'-P energy: -9.295
tors. eta vs tors. theta energy: -8.915
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -139.959685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.959685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.700953 (E_RNA)
where:
Base-Base interactions energy: -99.217
where: short stacking energy: -44.569
Base-Backbone interact. energy: -0.078
local terms energy: -47.406379
where:
bonds (distance) C4'-P energy: -11.494
bonds (distance) P-C4' energy: -12.031
flat angles C4'-P-C4' energy: -13.328
flat angles P-C4'-P energy: 1.092
tors. eta vs tors. theta energy: -11.647
Dist. restrs. and SS energy: 6.741 (S_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: 157
Temperature: 1.350000
Total energy: -122.425978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.425978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.866290 (E_RNA)
where:
Base-Base interactions energy: -74.575
where: short stacking energy: -29.390
Base-Backbone interact. energy: -0.460
local terms energy: -58.233571
where:
bonds (distance) C4'-P energy: -12.178
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -6.535
flat angles P-C4'-P energy: -12.596
tors. eta vs tors. theta energy: -7.193
Dist. restrs. and SS energy: 10.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -235.078097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.078097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.215247 (E_RNA)
where:
Base-Base interactions energy: -155.827
where: short stacking energy: -69.046
Base-Backbone interact. energy: -0.380
local terms energy: -79.508313
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -14.743
flat angles C4'-P-C4' energy: -17.099
flat angles P-C4'-P energy: -12.175
tors. eta vs tors. theta energy: -20.855
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -217.860294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.860294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.786006 (E_RNA)
where:
Base-Base interactions energy: -139.306
where: short stacking energy: -60.531
Base-Backbone interact. energy: -0.269
local terms energy: -79.705074
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -17.284
flat angles P-C4'-P energy: -7.895
tors. eta vs tors. theta energy: -15.746
Dist. restrs. and SS energy: 0.926 (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: 7
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -207.493718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.493718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.804523 (E_RNA)
where:
Base-Base interactions energy: -136.759
where: short stacking energy: -53.551
Base-Backbone interact. energy: -0.626
local terms energy: -70.866046
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -15.201
flat angles C4'-P-C4' energy: -15.289
flat angles P-C4'-P energy: -9.024
tors. eta vs tors. theta energy: -13.940
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -182.416943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.416943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.545825 (E_RNA)
where:
Base-Base interactions energy: -116.116
where: short stacking energy: -41.684
Base-Backbone interact. energy: -0.706
local terms energy: -65.723967
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -15.318
flat angles C4'-P-C4' energy: -17.062
flat angles P-C4'-P energy: -9.383
tors. eta vs tors. theta energy: -6.965
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: 1
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -202.647567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.647567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.767341 (E_RNA)
where:
Base-Base interactions energy: -136.357
where: short stacking energy: -50.165
Base-Backbone interact. energy: -0.831
local terms energy: -65.579515
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -14.266
flat angles C4'-P-C4' energy: -11.272
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -10.126
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: 6, replica: 5
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -185.796492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.796492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.110693 (E_RNA)
where:
Base-Base interactions energy: -134.753
where: short stacking energy: -49.741
Base-Backbone interact. energy: -0.459
local terms energy: -52.817600
where:
bonds (distance) C4'-P energy: -11.955
bonds (distance) P-C4' energy: -15.407
flat angles C4'-P-C4' energy: -8.373
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -7.583
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -112.233795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.233795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.676616 (E_RNA)
where:
Base-Base interactions energy: -66.471
where: short stacking energy: -23.935
Base-Backbone interact. energy: -1.671
local terms energy: -55.534301
where:
bonds (distance) C4'-P energy: -16.351
bonds (distance) P-C4' energy: -21.121
flat angles C4'-P-C4' energy: -12.321
flat angles P-C4'-P energy: -4.277
tors. eta vs tors. theta energy: -1.464
Dist. restrs. and SS energy: 11.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -148.447358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.447358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.918444 (E_RNA)
where:
Base-Base interactions energy: -99.975
where: short stacking energy: -39.673
Base-Backbone interact. energy: -0.184
local terms energy: -52.283273
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -7.957
flat angles P-C4'-P energy: -6.072
tors. eta vs tors. theta energy: -6.656
Dist. restrs. and SS energy: 3.471 (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: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -233.158393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.158393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.799340 (E_RNA)
where:
Base-Base interactions energy: -151.905
where: short stacking energy: -71.088
Base-Backbone interact. energy: -0.374
local terms energy: -82.799539
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -15.706
flat angles C4'-P-C4' energy: -18.092
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -18.722
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -219.490226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.490226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.840373 (E_RNA)
where:
Base-Base interactions energy: -145.245
where: short stacking energy: -64.250
Base-Backbone interact. energy: -0.101
local terms energy: -74.875977
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -16.547
flat angles C4'-P-C4' energy: -17.858
flat angles P-C4'-P energy: -10.161
tors. eta vs tors. theta energy: -18.264
Dist. restrs. and SS energy: 0.350 (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: 7
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -212.044943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.044943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.106329 (E_RNA)
where:
Base-Base interactions energy: -136.169
where: short stacking energy: -51.890
Base-Backbone interact. energy: -0.425
local terms energy: -75.591794
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -20.648
flat angles C4'-P-C4' energy: -16.163
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -12.993
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -193.144571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.144571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.554531 (E_RNA)
where:
Base-Base interactions energy: -121.804
where: short stacking energy: -38.021
Base-Backbone interact. energy: -1.218
local terms energy: -70.532537
where:
bonds (distance) C4'-P energy: -13.987
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -10.868
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -11.086
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -197.248208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.248208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.421715 (E_RNA)
where:
Base-Base interactions energy: -131.089
where: short stacking energy: -53.569
Base-Backbone interact. energy: -0.675
local terms energy: -67.102040
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -15.319
flat angles P-C4'-P energy: -5.344
tors. eta vs tors. theta energy: -12.815
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -167.545203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.545203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.175108 (E_RNA)
where:
Base-Base interactions energy: -111.196
where: short stacking energy: -39.296
Base-Backbone interact. energy: -0.845
local terms energy: -58.827966
where:
bonds (distance) C4'-P energy: -10.163
bonds (distance) P-C4' energy: -16.161
flat angles C4'-P-C4' energy: -19.759
flat angles P-C4'-P energy: -6.442
tors. eta vs tors. theta energy: -6.304
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -100.993483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.993483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.155403 (E_RNA)
where:
Base-Base interactions energy: -55.764
where: short stacking energy: -13.356
Base-Backbone interact. energy: -0.845
local terms energy: -52.546900
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -17.259
flat angles C4'-P-C4' energy: -9.644
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: 1.559
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: 8, replica: 2
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -135.254295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.254295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.140444 (E_RNA)
where:
Base-Base interactions energy: -85.386
where: short stacking energy: -36.623
Base-Backbone interact. energy: -0.277
local terms energy: -54.025387
where:
bonds (distance) C4'-P energy: -11.896
bonds (distance) P-C4' energy: -13.575
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -7.370
tors. eta vs tors. theta energy: -6.969
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -242.587025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.587025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.590797 (E_RNA)
where:
Base-Base interactions energy: -158.609
where: short stacking energy: -68.917
Base-Backbone interact. energy: -0.548
local terms energy: -84.143694
where:
bonds (distance) C4'-P energy: -15.093
bonds (distance) P-C4' energy: -19.259
flat angles C4'-P-C4' energy: -17.149
flat angles P-C4'-P energy: -14.043
tors. eta vs tors. theta energy: -18.600
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -203.800849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.800849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.851281 (E_RNA)
where:
Base-Base interactions energy: -132.491
where: short stacking energy: -52.605
Base-Backbone interact. energy: -0.187
local terms energy: -72.500232
where:
bonds (distance) C4'-P energy: -16.036
bonds (distance) P-C4' energy: -18.737
flat angles C4'-P-C4' energy: -11.476
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -12.303
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -204.741126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.741126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.030502 (E_RNA)
where:
Base-Base interactions energy: -136.632
where: short stacking energy: -52.017
Base-Backbone interact. energy: -0.353
local terms energy: -68.046016
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -10.845
flat angles C4'-P-C4' energy: -19.614
flat angles P-C4'-P energy: -6.225
tors. eta vs tors. theta energy: -12.117
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: 6
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -198.464698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.464698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.035332 (E_RNA)
where:
Base-Base interactions energy: -129.132
where: short stacking energy: -48.626
Base-Backbone interact. energy: -1.223
local terms energy: -68.680317
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -15.951
flat angles C4'-P-C4' energy: -17.533
flat angles P-C4'-P energy: -7.830
tors. eta vs tors. theta energy: -11.052
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: 5
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -181.882741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.882741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.969688 (E_RNA)
where:
Base-Base interactions energy: -128.791
where: short stacking energy: -48.535
Base-Backbone interact. energy: -0.469
local terms energy: -55.572241
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -13.173
flat angles C4'-P-C4' energy: -12.896
flat angles P-C4'-P energy: -7.079
tors. eta vs tors. theta energy: -7.151
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.862 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -179.274793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.274793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.521742 (E_RNA)
where:
Base-Base interactions energy: -119.741
where: short stacking energy: -42.349
Base-Backbone interact. energy: 0.204
local terms energy: -60.598612
where:
bonds (distance) C4'-P energy: -16.571
bonds (distance) P-C4' energy: -13.973
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -2.915
tors. eta vs tors. theta energy: -10.991
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 160
Temperature: 1.285714
Total energy: -181.789917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.789917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.502323 (E_RNA)
where:
Base-Base interactions energy: -110.757
where: short stacking energy: -42.621
Base-Backbone interact. energy: -0.585
local terms energy: -78.038511
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -17.631
flat angles C4'-P-C4' energy: -16.967
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -12.722
Dist. restrs. and SS energy: 6.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -65.216141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.216141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.233706 (E_RNA)
where:
Base-Base interactions energy: -25.783
where: short stacking energy: -9.429
Base-Backbone interact. energy: 1.007
local terms energy: -52.660481
where:
bonds (distance) C4'-P energy: -13.925
bonds (distance) P-C4' energy: -18.501
flat angles C4'-P-C4' energy: -15.536
flat angles P-C4'-P energy: -7.792
tors. eta vs tors. theta energy: 3.095
Dist. restrs. and SS energy: 12.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -235.332904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.332904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.430710 (E_RNA)
where:
Base-Base interactions energy: -156.486
where: short stacking energy: -66.760
Base-Backbone interact. energy: 0.210
local terms energy: -79.154556
where:
bonds (distance) C4'-P energy: -15.979
bonds (distance) P-C4' energy: -12.815
flat angles C4'-P-C4' energy: -16.488
flat angles P-C4'-P energy: -14.015
tors. eta vs tors. theta energy: -19.857
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: 7
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -209.690042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.690042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.827576 (E_RNA)
where:
Base-Base interactions energy: -133.388
where: short stacking energy: -48.940
Base-Backbone interact. energy: 0.364
local terms energy: -76.803595
where:
bonds (distance) C4'-P energy: -13.167
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -17.732
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -11.734
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: 3
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -197.967440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.967440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.653724 (E_RNA)
where:
Base-Base interactions energy: -129.964
where: short stacking energy: -47.754
Base-Backbone interact. energy: -0.091
local terms energy: -68.598330
where:
bonds (distance) C4'-P energy: -17.565
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -15.027
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -6.272
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: 4, replica: 5
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -200.402456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.402456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.531290 (E_RNA)
where:
Base-Base interactions energy: -135.697
where: short stacking energy: -53.680
Base-Backbone interact. energy: -0.690
local terms energy: -64.741784
where:
bonds (distance) C4'-P energy: -13.225
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -15.259
flat angles P-C4'-P energy: -9.151
tors. eta vs tors. theta energy: -10.561
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -187.004267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.004267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.474856 (E_RNA)
where:
Base-Base interactions energy: -124.385
where: short stacking energy: -50.130
Base-Backbone interact. energy: -0.942
local terms energy: -62.923168
where:
bonds (distance) C4'-P energy: -7.070
bonds (distance) P-C4' energy: -16.950
flat angles C4'-P-C4' energy: -16.955
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -8.312
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -183.468153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.468153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.634222 (E_RNA)
where:
Base-Base interactions energy: -123.893
where: short stacking energy: -42.951
Base-Backbone interact. energy: 4.362
local terms energy: -64.504008
where:
bonds (distance) C4'-P energy: -12.754
bonds (distance) P-C4' energy: -20.010
flat angles C4'-P-C4' energy: -14.625
flat angles P-C4'-P energy: -7.055
tors. eta vs tors. theta energy: -10.060
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -171.039720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.039720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.951300 (E_RNA)
where:
Base-Base interactions energy: -107.443
where: short stacking energy: -34.925
Base-Backbone interact. energy: -0.575
local terms energy: -65.833000
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -12.609
flat angles C4'-P-C4' energy: -12.948
flat angles P-C4'-P energy: -11.562
tors. eta vs tors. theta energy: -11.191
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -76.766459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.766459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.615219 (E_RNA)
where:
Base-Base interactions energy: -37.456
where: short stacking energy: -18.810
Base-Backbone interact. energy: -0.740
local terms energy: -55.418900
where:
bonds (distance) C4'-P energy: -19.484
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -14.342
flat angles P-C4'-P energy: -6.566
tors. eta vs tors. theta energy: 4.676
Dist. restrs. and SS energy: 16.849 (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: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -221.738828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.738828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.913907 (E_RNA)
where:
Base-Base interactions energy: -145.119
where: short stacking energy: -62.900
Base-Backbone interact. energy: -0.532
local terms energy: -76.263569
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -20.073
flat angles C4'-P-C4' energy: -15.719
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -13.304
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -216.592842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.592842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.625627 (E_RNA)
where:
Base-Base interactions energy: -143.446
where: short stacking energy: -54.999
Base-Backbone interact. energy: -0.009
local terms energy: -73.171091
where:
bonds (distance) C4'-P energy: -16.471
bonds (distance) P-C4' energy: -15.491
flat angles C4'-P-C4' energy: -14.503
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -13.953
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: 5
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -205.591266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.591266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.691026 (E_RNA)
where:
Base-Base interactions energy: -137.769
where: short stacking energy: -56.830
Base-Backbone interact. energy: -0.576
local terms energy: -71.384337
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -18.121
flat angles C4'-P-C4' energy: -15.333
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -11.943
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.039 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -197.507718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.507718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.011813 (E_RNA)
where:
Base-Base interactions energy: -128.320
where: short stacking energy: -45.381
Base-Backbone interact. energy: -0.221
local terms energy: -69.470883
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -18.305
flat angles C4'-P-C4' energy: -18.081
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -9.883
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -196.707181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.707181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.468579 (E_RNA)
where:
Base-Base interactions energy: -130.972
where: short stacking energy: -51.181
Base-Backbone interact. energy: -2.091
local terms energy: -64.406224
where:
bonds (distance) C4'-P energy: -16.778
bonds (distance) P-C4' energy: -16.829
flat angles C4'-P-C4' energy: -14.098
flat angles P-C4'-P energy: -4.826
tors. eta vs tors. theta energy: -11.874
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -178.320400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.320400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.472312 (E_RNA)
where:
Base-Base interactions energy: -118.549
where: short stacking energy: -43.462
Base-Backbone interact. energy: -1.073
local terms energy: -60.967321
where:
bonds (distance) C4'-P energy: -11.558
bonds (distance) P-C4' energy: -17.304
flat angles C4'-P-C4' energy: -14.384
flat angles P-C4'-P energy: -8.998
tors. eta vs tors. theta energy: -8.723
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -95.948989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.948989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.372443 (E_RNA)
where:
Base-Base interactions energy: -70.681
where: short stacking energy: -10.944
Base-Backbone interact. energy: -1.696
local terms energy: -29.995548
where:
bonds (distance) C4'-P energy: -10.811
bonds (distance) P-C4' energy: -15.496
flat angles C4'-P-C4' energy: -8.381
flat angles P-C4'-P energy: -2.993
tors. eta vs tors. theta energy: 7.685
Dist. restrs. and SS energy: 6.423 (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: 2
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -139.526491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.526491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.519646 (E_RNA)
where:
Base-Base interactions energy: -81.522
where: short stacking energy: -27.152
Base-Backbone interact. energy: -0.353
local terms energy: -63.644171
where:
bonds (distance) C4'-P energy: -16.460
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -13.359
flat angles P-C4'-P energy: -6.658
tors. eta vs tors. theta energy: -9.176
Dist. restrs. and SS energy: 5.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -233.657807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.657807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.673548 (E_RNA)
where:
Base-Base interactions energy: -151.613
where: short stacking energy: -64.966
Base-Backbone interact. energy: -0.457
local terms energy: -81.733922
where:
bonds (distance) C4'-P energy: -14.012
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -16.277
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -16.502
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -209.088303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.088303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.373039 (E_RNA)
where:
Base-Base interactions energy: -150.286
where: short stacking energy: -62.430
Base-Backbone interact. energy: -0.513
local terms energy: -59.683505
where:
bonds (distance) C4'-P energy: -9.057
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -14.201
flat angles P-C4'-P energy: -6.489
tors. eta vs tors. theta energy: -12.533
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -212.325165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.325165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.709174 (E_RNA)
where:
Base-Base interactions energy: -147.042
where: short stacking energy: -57.209
Base-Backbone interact. energy: 1.264
local terms energy: -66.931537
where:
bonds (distance) C4'-P energy: -16.152
bonds (distance) P-C4' energy: -17.081
flat angles C4'-P-C4' energy: -13.476
flat angles P-C4'-P energy: -5.179
tors. eta vs tors. theta energy: -15.044
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: 3
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -189.729625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.729625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.025450 (E_RNA)
where:
Base-Base interactions energy: -128.493
where: short stacking energy: -49.075
Base-Backbone interact. energy: -0.221
local terms energy: -61.311458
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -9.945
flat angles P-C4'-P energy: -6.271
tors. eta vs tors. theta energy: -14.266
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: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -198.788632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.788632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.254130 (E_RNA)
where:
Base-Base interactions energy: -135.726
where: short stacking energy: -52.222
Base-Backbone interact. energy: 0.892
local terms energy: -64.420000
where:
bonds (distance) C4'-P energy: -13.102
bonds (distance) P-C4' energy: -20.179
flat angles C4'-P-C4' energy: -12.183
flat angles P-C4'-P energy: -4.373
tors. eta vs tors. theta energy: -14.584
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -199.846919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.846919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.084467 (E_RNA)
where:
Base-Base interactions energy: -130.573
where: short stacking energy: -52.083
Base-Backbone interact. energy: -0.539
local terms energy: -68.972916
where:
bonds (distance) C4'-P energy: -15.627
bonds (distance) P-C4' energy: -15.987
flat angles C4'-P-C4' energy: -12.376
flat angles P-C4'-P energy: -12.822
tors. eta vs tors. theta energy: -12.162
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -70.278415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.278415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.137168 (E_RNA)
where:
Base-Base interactions energy: -44.462
where: short stacking energy: -8.544
Base-Backbone interact. energy: -0.625
local terms energy: -36.241313
where:
bonds (distance) C4'-P energy: -14.003
bonds (distance) P-C4' energy: -10.865
flat angles C4'-P-C4' energy: -12.902
flat angles P-C4'-P energy: -7.385
tors. eta vs tors. theta energy: 8.914
Dist. restrs. and SS energy: 10.859 (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: 2
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -110.445847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.445847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.256997 (E_RNA)
where:
Base-Base interactions energy: -75.618
where: short stacking energy: -28.760
Base-Backbone interact. energy: -0.329
local terms energy: -46.954522
where:
bonds (distance) C4'-P energy: -13.375
bonds (distance) P-C4' energy: -13.152
flat angles C4'-P-C4' energy: -15.605
flat angles P-C4'-P energy: 0.761
tors. eta vs tors. theta energy: -5.585
Dist. restrs. and SS energy: 10.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -224.455108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.455108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.659524 (E_RNA)
where:
Base-Base interactions energy: -146.763
where: short stacking energy: -63.367
Base-Backbone interact. energy: -0.561
local terms energy: -77.521958
where:
bonds (distance) C4'-P energy: -17.194
bonds (distance) P-C4' energy: -17.931
flat angles C4'-P-C4' energy: -15.511
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -15.929
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -206.662826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.662826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.911843 (E_RNA)
where:
Base-Base interactions energy: -137.793
where: short stacking energy: -52.438
Base-Backbone interact. energy: 0.025
local terms energy: -69.969780
where:
bonds (distance) C4'-P energy: -17.159
bonds (distance) P-C4' energy: -15.895
flat angles C4'-P-C4' energy: -12.294
flat angles P-C4'-P energy: -8.498
tors. eta vs tors. theta energy: -16.124
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -200.094471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.094471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.397898 (E_RNA)
where:
Base-Base interactions energy: -135.589
where: short stacking energy: -49.596
Base-Backbone interact. energy: -0.524
local terms energy: -64.719607
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -8.069
flat angles C4'-P-C4' energy: -18.354
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -15.629
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -198.054613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.054613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.405099 (E_RNA)
where:
Base-Base interactions energy: -126.584
where: short stacking energy: -43.120
Base-Backbone interact. energy: 0.482
local terms energy: -72.612819
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -16.708
flat angles C4'-P-C4' energy: -16.124
flat angles P-C4'-P energy: -9.552
tors. eta vs tors. theta energy: -11.304
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -195.403533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.403533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.732755 (E_RNA)
where:
Base-Base interactions energy: -127.798
where: short stacking energy: -52.208
Base-Backbone interact. energy: -0.391
local terms energy: -68.014760
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -12.566
flat angles P-C4'-P energy: -7.070
tors. eta vs tors. theta energy: -13.300
Dist. restrs. and SS energy: 0.329 (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: 6
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -175.486110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.486110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.560343 (E_RNA)
where:
Base-Base interactions energy: -120.047
where: short stacking energy: -37.993
Base-Backbone interact. energy: -0.759
local terms energy: -55.755005
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -9.605
flat angles C4'-P-C4' energy: -14.103
flat angles P-C4'-P energy: -6.650
tors. eta vs tors. theta energy: -10.628
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -100.226753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.226753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.559351 (E_RNA)
where:
Base-Base interactions energy: -74.378
where: short stacking energy: -26.456
Base-Backbone interact. energy: 4.712
local terms energy: -38.177041
where:
bonds (distance) C4'-P energy: -11.569
bonds (distance) P-C4' energy: -11.813
flat angles C4'-P-C4' energy: -7.840
flat angles P-C4'-P energy: -5.130
tors. eta vs tors. theta energy: -1.826
Dist. restrs. and SS energy: 7.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -105.599691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.599691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.191059 (E_RNA)
where:
Base-Base interactions energy: -66.547
where: short stacking energy: -22.059
Base-Backbone interact. energy: -0.281
local terms energy: -42.363163
where:
bonds (distance) C4'-P energy: -9.529
bonds (distance) P-C4' energy: -12.996
flat angles C4'-P-C4' energy: -7.364
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: -2.586
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -225.659721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.659721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.725238 (E_RNA)
where:
Base-Base interactions energy: -147.882
where: short stacking energy: -67.304
Base-Backbone interact. energy: -0.951
local terms energy: -76.892638
where:
bonds (distance) C4'-P energy: -18.409
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -11.875
flat angles P-C4'-P energy: -7.962
tors. eta vs tors. theta energy: -19.571
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: 5
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -225.750936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.750936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.090845 (E_RNA)
where:
Base-Base interactions energy: -154.318
where: short stacking energy: -65.951
Base-Backbone interact. energy: -0.525
local terms energy: -76.161942
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -17.064
flat angles C4'-P-C4' energy: -15.770
flat angles P-C4'-P energy: -9.026
tors. eta vs tors. theta energy: -16.378
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.915 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -209.887881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.887881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.496820 (E_RNA)
where:
Base-Base interactions energy: -144.555
where: short stacking energy: -58.348
Base-Backbone interact. energy: -0.534
local terms energy: -65.407665
where:
bonds (distance) C4'-P energy: -10.570
bonds (distance) P-C4' energy: -12.069
flat angles C4'-P-C4' energy: -18.208
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -14.669
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -203.773012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.773012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.968040 (E_RNA)
where:
Base-Base interactions energy: -131.973
where: short stacking energy: -52.626
Base-Backbone interact. energy: 3.192
local terms energy: -75.187868
where:
bonds (distance) C4'-P energy: -12.467
bonds (distance) P-C4' energy: -19.238
flat angles C4'-P-C4' energy: -14.303
flat angles P-C4'-P energy: -13.095
tors. eta vs tors. theta energy: -16.086
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -194.250862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.250862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.373057 (E_RNA)
where:
Base-Base interactions energy: -128.029
where: short stacking energy: -51.510
Base-Backbone interact. energy: -0.498
local terms energy: -66.211836
where:
bonds (distance) C4'-P energy: -15.162
bonds (distance) P-C4' energy: -15.780
flat angles C4'-P-C4' energy: -9.003
flat angles P-C4'-P energy: -11.725
tors. eta vs tors. theta energy: -14.543
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -168.050639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.050639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.743344 (E_RNA)
where:
Base-Base interactions energy: -110.461
where: short stacking energy: -42.961
Base-Backbone interact. energy: -1.102
local terms energy: -59.180513
where:
bonds (distance) C4'-P energy: -6.095
bonds (distance) P-C4' energy: -17.035
flat angles C4'-P-C4' energy: -14.810
flat angles P-C4'-P energy: -10.610
tors. eta vs tors. theta energy: -10.630
Dist. restrs. and SS energy: 2.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -142.167478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.167478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.566081 (E_RNA)
where:
Base-Base interactions energy: -97.688
where: short stacking energy: -25.942
Base-Backbone interact. energy: -0.987
local terms energy: -47.891677
where:
bonds (distance) C4'-P energy: -6.378
bonds (distance) P-C4' energy: -13.738
flat angles C4'-P-C4' energy: -13.370
flat angles P-C4'-P energy: -4.015
tors. eta vs tors. theta energy: -10.392
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -138.867491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.867491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.056177 (E_RNA)
where:
Base-Base interactions energy: -90.797
where: short stacking energy: -36.265
Base-Backbone interact. energy: -0.203
local terms energy: -53.055789
where:
bonds (distance) C4'-P energy: -16.143
bonds (distance) P-C4' energy: -14.472
flat angles C4'-P-C4' energy: -10.168
flat angles P-C4'-P energy: -8.690
tors. eta vs tors. theta energy: -3.582
Dist. restrs. and SS energy: 5.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -236.158155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.158155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.282273 (E_RNA)
where:
Base-Base interactions energy: -156.177
where: short stacking energy: -67.078
Base-Backbone interact. energy: -0.730
local terms energy: -79.813021
where:
bonds (distance) C4'-P energy: -15.153
bonds (distance) P-C4' energy: -16.939
flat angles C4'-P-C4' energy: -17.835
flat angles P-C4'-P energy: -11.100
tors. eta vs tors. theta energy: -18.786
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -210.459073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.459073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.705113 (E_RNA)
where:
Base-Base interactions energy: -134.430
where: short stacking energy: -50.207
Base-Backbone interact. energy: 0.473
local terms energy: -76.869052
where:
bonds (distance) C4'-P energy: -17.443
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -16.301
flat angles P-C4'-P energy: -13.721
tors. eta vs tors. theta energy: -12.497
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -206.367860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.367860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.551357 (E_RNA)
where:
Base-Base interactions energy: -137.484
where: short stacking energy: -51.237
Base-Backbone interact. energy: -0.729
local terms energy: -68.400418
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -17.842
flat angles C4'-P-C4' energy: -8.022
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -14.853
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -210.852894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.852894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.632090 (E_RNA)
where:
Base-Base interactions energy: -142.372
where: short stacking energy: -57.843
Base-Backbone interact. energy: -0.169
local terms energy: -69.091703
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -16.136
flat angles C4'-P-C4' energy: -10.928
flat angles P-C4'-P energy: -9.385
tors. eta vs tors. theta energy: -15.037
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -200.748669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.748669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.712196 (E_RNA)
where:
Base-Base interactions energy: -141.011
where: short stacking energy: -60.001
Base-Backbone interact. energy: -0.230
local terms energy: -60.853461
where:
bonds (distance) C4'-P energy: -12.144
bonds (distance) P-C4' energy: -14.562
flat angles C4'-P-C4' energy: -10.793
flat angles P-C4'-P energy: -6.335
tors. eta vs tors. theta energy: -17.019
Dist. restrs. and SS energy: 0.964 (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: 166
Temperature: 1.221429
Total energy: -175.401935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.401935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.456362 (E_RNA)
where:
Base-Base interactions energy: -119.676
where: short stacking energy: -39.089
Base-Backbone interact. energy: -0.755
local terms energy: -58.025409
where:
bonds (distance) C4'-P energy: -14.497
bonds (distance) P-C4' energy: -7.727
flat angles C4'-P-C4' energy: -14.446
flat angles P-C4'-P energy: -13.494
tors. eta vs tors. theta energy: -7.861
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: 7, replica: 8
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -150.756586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.756586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.825516 (E_RNA)
where:
Base-Base interactions energy: -97.748
where: short stacking energy: -31.980
Base-Backbone interact. energy: -0.089
local terms energy: -55.988972
where:
bonds (distance) C4'-P energy: -13.309
bonds (distance) P-C4' energy: -12.756
flat angles C4'-P-C4' energy: -12.678
flat angles P-C4'-P energy: -9.454
tors. eta vs tors. theta energy: -7.791
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -153.750019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.750019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.987898 (E_RNA)
where:
Base-Base interactions energy: -102.495
where: short stacking energy: -28.212
Base-Backbone interact. energy: -0.198
local terms energy: -55.118725
where:
bonds (distance) C4'-P energy: -9.249
bonds (distance) P-C4' energy: -15.383
flat angles C4'-P-C4' energy: -11.073
flat angles P-C4'-P energy: -9.660
tors. eta vs tors. theta energy: -9.753
Dist. restrs. and SS energy: 3.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -234.615584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.615584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.303296 (E_RNA)
where:
Base-Base interactions energy: -150.148
where: short stacking energy: -66.923
Base-Backbone interact. energy: -0.760
local terms energy: -85.653161
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -16.757
flat angles C4'-P-C4' energy: -18.104
flat angles P-C4'-P energy: -13.557
tors. eta vs tors. theta energy: -17.890
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -212.201968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.201968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.481839 (E_RNA)
where:
Base-Base interactions energy: -133.128
where: short stacking energy: -51.097
Base-Backbone interact. energy: -0.125
local terms energy: -79.711805
where:
bonds (distance) C4'-P energy: -17.696
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -14.077
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -14.332
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -208.597136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.597136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.742597 (E_RNA)
where:
Base-Base interactions energy: -139.758
where: short stacking energy: -50.810
Base-Backbone interact. energy: -0.739
local terms energy: -69.464962
where:
bonds (distance) C4'-P energy: -14.630
bonds (distance) P-C4' energy: -16.199
flat angles C4'-P-C4' energy: -15.927
flat angles P-C4'-P energy: -11.874
tors. eta vs tors. theta energy: -10.835
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -204.200120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.200120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.390668 (E_RNA)
where:
Base-Base interactions energy: -136.622
where: short stacking energy: -58.634
Base-Backbone interact. energy: -0.351
local terms energy: -67.417752
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -12.428
flat angles C4'-P-C4' energy: -15.172
flat angles P-C4'-P energy: -3.247
tors. eta vs tors. theta energy: -17.327
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -203.548104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.548104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.594502 (E_RNA)
where:
Base-Base interactions energy: -133.071
where: short stacking energy: -49.286
Base-Backbone interact. energy: -0.220
local terms energy: -70.303716
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -15.738
flat angles C4'-P-C4' energy: -17.699
flat angles P-C4'-P energy: -12.085
tors. eta vs tors. theta energy: -12.016
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: 167
Temperature: 1.221429
Total energy: -174.115251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.115251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.468443 (E_RNA)
where:
Base-Base interactions energy: -122.343
where: short stacking energy: -43.854
Base-Backbone interact. energy: 0.279
local terms energy: -53.404312
where:
bonds (distance) C4'-P energy: -9.364
bonds (distance) P-C4' energy: -12.689
flat angles C4'-P-C4' energy: -14.517
flat angles P-C4'-P energy: -5.460
tors. eta vs tors. theta energy: -11.374
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -169.673368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.673368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.399758 (E_RNA)
where:
Base-Base interactions energy: -119.801
where: short stacking energy: -37.438
Base-Backbone interact. energy: -1.366
local terms energy: -49.232661
where:
bonds (distance) C4'-P energy: -10.973
bonds (distance) P-C4' energy: -14.069
flat angles C4'-P-C4' energy: -9.995
flat angles P-C4'-P energy: -5.427
tors. eta vs tors. theta energy: -8.769
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -146.039221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.039221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.705858 (E_RNA)
where:
Base-Base interactions energy: -103.184
where: short stacking energy: -39.065
Base-Backbone interact. energy: 1.075
local terms energy: -50.597247
where:
bonds (distance) C4'-P energy: -7.567
bonds (distance) P-C4' energy: -13.446
flat angles C4'-P-C4' energy: -12.960
flat angles P-C4'-P energy: -1.161
tors. eta vs tors. theta energy: -15.464
Dist. restrs. and SS energy: 6.667 (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: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -232.015988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.015988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.058958 (E_RNA)
where:
Base-Base interactions energy: -152.335
where: short stacking energy: -63.892
Base-Backbone interact. energy: -0.518
local terms energy: -79.512649
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -14.095
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -17.004
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -211.255821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.255821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.623217 (E_RNA)
where:
Base-Base interactions energy: -138.813
where: short stacking energy: -53.773
Base-Backbone interact. energy: 0.359
local terms energy: -74.148530
where:
bonds (distance) C4'-P energy: -13.607
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -11.121
tors. eta vs tors. theta energy: -17.283
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -210.796798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.796798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.987120 (E_RNA)
where:
Base-Base interactions energy: -138.829
where: short stacking energy: -46.019
Base-Backbone interact. energy: 0.099
local terms energy: -72.520836
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -19.009
flat angles C4'-P-C4' energy: -15.249
flat angles P-C4'-P energy: -10.225
tors. eta vs tors. theta energy: -12.089
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -196.797537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.797537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.737921 (E_RNA)
where:
Base-Base interactions energy: -124.794
where: short stacking energy: -43.806
Base-Backbone interact. energy: -0.842
local terms energy: -72.101617
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -11.206
flat angles P-C4'-P energy: -14.901
tors. eta vs tors. theta energy: -9.673
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -211.921012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.921012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.001143 (E_RNA)
where:
Base-Base interactions energy: -141.401
where: short stacking energy: -56.094
Base-Backbone interact. energy: -0.199
local terms energy: -70.497654
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -18.224
flat angles C4'-P-C4' energy: -13.537
flat angles P-C4'-P energy: -7.697
tors. eta vs tors. theta energy: -14.991
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -161.387728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.387728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.862500 (E_RNA)
where:
Base-Base interactions energy: -102.927
where: short stacking energy: -38.782
Base-Backbone interact. energy: 0.258
local terms energy: -60.192940
where:
bonds (distance) C4'-P energy: -17.088
bonds (distance) P-C4' energy: -13.583
flat angles C4'-P-C4' energy: -13.826
flat angles P-C4'-P energy: -4.082
tors. eta vs tors. theta energy: -11.614
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -148.346770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.346770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.878171 (E_RNA)
where:
Base-Base interactions energy: -94.896
where: short stacking energy: -28.518
Base-Backbone interact. energy: 1.346
local terms energy: -60.045223
where:
bonds (distance) C4'-P energy: -15.082
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -11.884
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: -6.434
Dist. restrs. and SS energy: 3.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -155.802016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.802016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.830171 (E_RNA)
where:
Base-Base interactions energy: -100.210
where: short stacking energy: -34.623
Base-Backbone interact. energy: -0.273
local terms energy: -59.346739
where:
bonds (distance) C4'-P energy: -12.471
bonds (distance) P-C4' energy: -15.834
flat angles C4'-P-C4' energy: -13.207
flat angles P-C4'-P energy: -7.272
tors. eta vs tors. theta energy: -10.562
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: 1, replica: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -227.151630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.151630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.277204 (E_RNA)
where:
Base-Base interactions energy: -149.848
where: short stacking energy: -61.840
Base-Backbone interact. energy: -0.310
local terms energy: -77.908847
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -15.458
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -16.059
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -206.842423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.842423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.274415 (E_RNA)
where:
Base-Base interactions energy: -130.948
where: short stacking energy: -52.013
Base-Backbone interact. energy: -0.451
local terms energy: -77.004449
where:
bonds (distance) C4'-P energy: -16.541
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -16.712
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -12.441
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -214.932283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.932283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.222254 (E_RNA)
where:
Base-Base interactions energy: -140.273
where: short stacking energy: -61.035
Base-Backbone interact. energy: 0.079
local terms energy: -75.298533
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -17.380
flat angles C4'-P-C4' energy: -12.160
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -16.420
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -207.450307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.450307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.903358 (E_RNA)
where:
Base-Base interactions energy: -143.035
where: short stacking energy: -54.300
Base-Backbone interact. energy: 3.767
local terms energy: -68.635469
where:
bonds (distance) C4'-P energy: -13.807
bonds (distance) P-C4' energy: -17.582
flat angles C4'-P-C4' energy: -14.627
flat angles P-C4'-P energy: -8.241
tors. eta vs tors. theta energy: -14.378
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: 5, replica: 1
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -194.358476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.358476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.124072 (E_RNA)
where:
Base-Base interactions energy: -126.292
where: short stacking energy: -51.413
Base-Backbone interact. energy: 0.358
local terms energy: -69.189234
where:
bonds (distance) C4'-P energy: -14.085
bonds (distance) P-C4' energy: -15.147
flat angles C4'-P-C4' energy: -16.196
flat angles P-C4'-P energy: -7.869
tors. eta vs tors. theta energy: -15.891
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: 2
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -162.930964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.930964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.024489 (E_RNA)
where:
Base-Base interactions energy: -105.850
where: short stacking energy: -38.322
Base-Backbone interact. energy: 0.543
local terms energy: -63.528140
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -15.629
flat angles C4'-P-C4' energy: -15.414
flat angles P-C4'-P energy: -6.932
tors. eta vs tors. theta energy: -9.418
Dist. restrs. and SS energy: 5.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -134.922615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.922615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.332753 (E_RNA)
where:
Base-Base interactions energy: -89.979
where: short stacking energy: -32.360
Base-Backbone interact. energy: -0.190
local terms energy: -49.830805
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -9.891
flat angles C4'-P-C4' energy: -11.853
flat angles P-C4'-P energy: -7.137
tors. eta vs tors. theta energy: -5.680
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -147.131699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.131699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.549749 (E_RNA)
where:
Base-Base interactions energy: -108.768
where: short stacking energy: -43.647
Base-Backbone interact. energy: -0.656
local terms energy: -41.125299
where:
bonds (distance) C4'-P energy: -11.457
bonds (distance) P-C4' energy: -9.835
flat angles C4'-P-C4' energy: -13.327
flat angles P-C4'-P energy: -3.224
tors. eta vs tors. theta energy: -3.283
Dist. restrs. and SS energy: 3.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -228.763838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.763838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.763838 (E_RNA)
where:
Base-Base interactions energy: -154.912
where: short stacking energy: -66.219
Base-Backbone interact. energy: -0.862
local terms energy: -75.727995
where:
bonds (distance) C4'-P energy: -15.210
bonds (distance) P-C4' energy: -16.715
flat angles C4'-P-C4' energy: -14.085
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -16.119
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.739 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -208.421334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.421334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.671465 (E_RNA)
where:
Base-Base interactions energy: -137.345
where: short stacking energy: -48.888
Base-Backbone interact. energy: 0.673
local terms energy: -72.943618
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -14.524
flat angles P-C4'-P energy: -9.636
tors. eta vs tors. theta energy: -10.737
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -212.714606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.714606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.787828 (E_RNA)
where:
Base-Base interactions energy: -138.657
where: short stacking energy: -48.783
Base-Backbone interact. energy: 1.249
local terms energy: -75.830760
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -14.545
flat angles C4'-P-C4' energy: -15.278
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -14.672
Dist. restrs. and SS energy: 0.073 (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: 170
Temperature: 1.092857
Total energy: -197.224068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.224068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.316166 (E_RNA)
where:
Base-Base interactions energy: -133.105
where: short stacking energy: -50.377
Base-Backbone interact. energy: -0.181
local terms energy: -66.472280
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -11.019
flat angles P-C4'-P energy: -9.264
tors. eta vs tors. theta energy: -14.081
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -177.196331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.196331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.334142 (E_RNA)
where:
Base-Base interactions energy: -120.090
where: short stacking energy: -45.628
Base-Backbone interact. energy: -0.375
local terms energy: -58.869171
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -12.211
flat angles C4'-P-C4' energy: -14.282
flat angles P-C4'-P energy: -8.113
tors. eta vs tors. theta energy: -9.688
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -157.869994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.869994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.286773 (E_RNA)
where:
Base-Base interactions energy: -102.571
where: short stacking energy: -39.634
Base-Backbone interact. energy: -0.503
local terms energy: -60.245241
where:
bonds (distance) C4'-P energy: -11.972
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -13.839
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -6.542
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -144.366448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.366448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.115588 (E_RNA)
where:
Base-Base interactions energy: -86.116
where: short stacking energy: -32.231
Base-Backbone interact. energy: -0.553
local terms energy: -60.446294
where:
bonds (distance) C4'-P energy: -13.412
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -14.314
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -9.327
Dist. restrs. and SS energy: 2.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -145.033846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.033846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.289375 (E_RNA)
where:
Base-Base interactions energy: -101.788
where: short stacking energy: -33.483
Base-Backbone interact. energy: -0.389
local terms energy: -46.512608
where:
bonds (distance) C4'-P energy: -15.821
bonds (distance) P-C4' energy: -6.350
flat angles C4'-P-C4' energy: -9.774
flat angles P-C4'-P energy: -6.682
tors. eta vs tors. theta energy: -7.886
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -227.384717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.384717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.480437 (E_RNA)
where:
Base-Base interactions energy: -142.643
where: short stacking energy: -58.612
Base-Backbone interact. energy: -0.861
local terms energy: -83.975534
where:
bonds (distance) C4'-P energy: -17.733
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -18.367
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -14.773
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: 3
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -220.722772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.722772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.770776 (E_RNA)
where:
Base-Base interactions energy: -143.379
where: short stacking energy: -59.535
Base-Backbone interact. energy: -0.289
local terms energy: -77.208341
where:
bonds (distance) C4'-P energy: -17.274
bonds (distance) P-C4' energy: -14.823
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -9.945
tors. eta vs tors. theta energy: -16.064
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -213.710750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.710750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.880369 (E_RNA)
where:
Base-Base interactions energy: -142.037
where: short stacking energy: -54.401
Base-Backbone interact. energy: -0.521
local terms energy: -72.215083
where:
bonds (distance) C4'-P energy: -13.707
bonds (distance) P-C4' energy: -18.375
flat angles C4'-P-C4' energy: -17.338
flat angles P-C4'-P energy: -10.752
tors. eta vs tors. theta energy: -12.043
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -187.533321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.533321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.653751 (E_RNA)
where:
Base-Base interactions energy: -123.610
where: short stacking energy: -45.888
Base-Backbone interact. energy: -0.908
local terms energy: -63.135545
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -7.647
flat angles P-C4'-P energy: -9.997
tors. eta vs tors. theta energy: -13.512
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -194.830406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.830406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.104673 (E_RNA)
where:
Base-Base interactions energy: -129.011
where: short stacking energy: -51.725
Base-Backbone interact. energy: -0.186
local terms energy: -68.461534
where:
bonds (distance) C4'-P energy: -17.998
bonds (distance) P-C4' energy: -12.775
flat angles C4'-P-C4' energy: -9.909
flat angles P-C4'-P energy: -9.964
tors. eta vs tors. theta energy: -17.816
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -152.448381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.448381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.318114 (E_RNA)
where:
Base-Base interactions energy: -93.104
where: short stacking energy: -30.433
Base-Backbone interact. energy: 1.090
local terms energy: -66.719915
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -15.985
flat angles P-C4'-P energy: -12.179
tors. eta vs tors. theta energy: -5.179
Dist. restrs. and SS energy: 4.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -136.168756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.168756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.537547 (E_RNA)
where:
Base-Base interactions energy: -77.360
where: short stacking energy: -28.021
Base-Backbone interact. energy: -0.581
local terms energy: -62.775963
where:
bonds (distance) C4'-P energy: -8.547
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -14.129
flat angles P-C4'-P energy: -10.589
tors. eta vs tors. theta energy: -11.864
Dist. restrs. and SS energy: 4.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -136.651077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.651077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.190854 (E_RNA)
where:
Base-Base interactions energy: -89.330
where: short stacking energy: -34.627
Base-Backbone interact. energy: -0.392
local terms energy: -48.512545
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -12.725
flat angles C4'-P-C4' energy: -5.682
flat angles P-C4'-P energy: -7.259
tors. eta vs tors. theta energy: -4.178
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -229.682096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.682096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.209505 (E_RNA)
where:
Base-Base interactions energy: -147.095
where: short stacking energy: -64.730
Base-Backbone interact. energy: -0.072
local terms energy: -83.828487
where:
bonds (distance) C4'-P energy: -17.732
bonds (distance) P-C4' energy: -17.009
flat angles C4'-P-C4' energy: -16.062
flat angles P-C4'-P energy: -15.226
tors. eta vs tors. theta energy: -17.800
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -224.189859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.189859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.468641 (E_RNA)
where:
Base-Base interactions energy: -143.945
where: short stacking energy: -60.095
Base-Backbone interact. energy: -0.181
local terms energy: -80.342023
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -14.321
flat angles C4'-P-C4' energy: -20.989
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -16.458
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -191.341634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.341634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.652347 (E_RNA)
where:
Base-Base interactions energy: -125.840
where: short stacking energy: -44.223
Base-Backbone interact. energy: -0.503
local terms energy: -65.309462
where:
bonds (distance) C4'-P energy: -15.014
bonds (distance) P-C4' energy: -16.027
flat angles C4'-P-C4' energy: -14.381
flat angles P-C4'-P energy: -10.069
tors. eta vs tors. theta energy: -9.818
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -223.513947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.513947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.540668 (E_RNA)
where:
Base-Base interactions energy: -146.803
where: short stacking energy: -60.194
Base-Backbone interact. energy: -0.693
local terms energy: -77.376928
where:
bonds (distance) C4'-P energy: -15.726
bonds (distance) P-C4' energy: -15.965
flat angles C4'-P-C4' energy: -17.564
flat angles P-C4'-P energy: -15.862
tors. eta vs tors. theta energy: -12.259
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -204.575052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.575052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.718851 (E_RNA)
where:
Base-Base interactions energy: -133.604
where: short stacking energy: -53.943
Base-Backbone interact. energy: 0.493
local terms energy: -71.722772
where:
bonds (distance) C4'-P energy: -13.865
bonds (distance) P-C4' energy: -14.156
flat angles C4'-P-C4' energy: -16.748
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -15.278
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -172.802437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.802437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.426801 (E_RNA)
where:
Base-Base interactions energy: -109.405
where: short stacking energy: -44.709
Base-Backbone interact. energy: -0.300
local terms energy: -66.721734
where:
bonds (distance) C4'-P energy: -16.609
bonds (distance) P-C4' energy: -15.947
flat angles C4'-P-C4' energy: -13.966
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: -11.578
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -121.552338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.552338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.877522 (E_RNA)
where:
Base-Base interactions energy: -76.577
where: short stacking energy: -33.593
Base-Backbone interact. energy: -0.627
local terms energy: -51.673274
where:
bonds (distance) C4'-P energy: -17.995
bonds (distance) P-C4' energy: -9.755
flat angles C4'-P-C4' energy: -9.380
flat angles P-C4'-P energy: -7.024
tors. eta vs tors. theta energy: -7.520
Dist. restrs. and SS energy: 7.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -137.294447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.294447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.960058 (E_RNA)
where:
Base-Base interactions energy: -80.131
where: short stacking energy: -23.270
Base-Backbone interact. energy: -0.123
local terms energy: -62.118400
where:
bonds (distance) C4'-P energy: -16.069
bonds (distance) P-C4' energy: -16.564
flat angles C4'-P-C4' energy: -17.771
flat angles P-C4'-P energy: -9.077
tors. eta vs tors. theta energy: -2.637
Dist. restrs. and SS energy: 2.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -234.759194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.759194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.960003 (E_RNA)
where:
Base-Base interactions energy: -153.036
where: short stacking energy: -67.482
Base-Backbone interact. energy: -0.669
local terms energy: -81.254876
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -17.445
flat angles C4'-P-C4' energy: -14.884
flat angles P-C4'-P energy: -15.260
tors. eta vs tors. theta energy: -15.911
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -226.533736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.533736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.118258 (E_RNA)
where:
Base-Base interactions energy: -147.859
where: short stacking energy: -66.315
Base-Backbone interact. energy: -0.113
local terms energy: -79.146919
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -17.630
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -15.930
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -195.768658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.768658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.498352 (E_RNA)
where:
Base-Base interactions energy: -121.108
where: short stacking energy: -51.379
Base-Backbone interact. energy: -0.604
local terms energy: -76.317247
where:
bonds (distance) C4'-P energy: -17.182
bonds (distance) P-C4' energy: -19.300
flat angles C4'-P-C4' energy: -12.657
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -14.124
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -204.564234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.564234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.700041 (E_RNA)
where:
Base-Base interactions energy: -132.843
where: short stacking energy: -53.135
Base-Backbone interact. energy: -0.283
local terms energy: -71.573420
where:
bonds (distance) C4'-P energy: -12.617
bonds (distance) P-C4' energy: -11.420
flat angles C4'-P-C4' energy: -17.407
flat angles P-C4'-P energy: -16.882
tors. eta vs tors. theta energy: -13.247
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: 5, replica: 5
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -216.826288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.826288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.186313 (E_RNA)
where:
Base-Base interactions energy: -142.683
where: short stacking energy: -56.987
Base-Backbone interact. energy: -0.657
local terms energy: -74.541193
where:
bonds (distance) C4'-P energy: -14.152
bonds (distance) P-C4' energy: -16.191
flat angles C4'-P-C4' energy: -18.783
flat angles P-C4'-P energy: -10.772
tors. eta vs tors. theta energy: -14.643
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -136.966796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.966796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.238417 (E_RNA)
where:
Base-Base interactions energy: -86.245
where: short stacking energy: -37.787
Base-Backbone interact. energy: -0.754
local terms energy: -58.794091
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -10.957
flat angles C4'-P-C4' energy: -14.923
flat angles P-C4'-P energy: -7.520
tors. eta vs tors. theta energy: -9.697
Dist. restrs. and SS energy: 8.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -181.375027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.375027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.670380 (E_RNA)
where:
Base-Base interactions energy: -108.966
where: short stacking energy: -46.183
Base-Backbone interact. energy: -0.016
local terms energy: -75.688011
where:
bonds (distance) C4'-P energy: -14.965
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -10.977
tors. eta vs tors. theta energy: -14.498
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -131.090611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.090611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.845261 (E_RNA)
where:
Base-Base interactions energy: -85.530
where: short stacking energy: -28.132
Base-Backbone interact. energy: -0.085
local terms energy: -48.522285
where:
bonds (distance) C4'-P energy: -13.017
bonds (distance) P-C4' energy: -14.729
flat angles C4'-P-C4' energy: -9.069
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: -5.529
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -225.160710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.160710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.227177 (E_RNA)
where:
Base-Base interactions energy: -148.516
where: short stacking energy: -60.926
Base-Backbone interact. energy: -0.939
local terms energy: -75.772169
where:
bonds (distance) C4'-P energy: -14.070
bonds (distance) P-C4' energy: -16.803
flat angles C4'-P-C4' energy: -17.195
flat angles P-C4'-P energy: -12.886
tors. eta vs tors. theta energy: -14.818
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: 3
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -228.880583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.880583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.133538 (E_RNA)
where:
Base-Base interactions energy: -148.907
where: short stacking energy: -67.081
Base-Backbone interact. energy: -0.181
local terms energy: -80.046444
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -17.180
flat angles C4'-P-C4' energy: -19.346
flat angles P-C4'-P energy: -10.605
tors. eta vs tors. theta energy: -20.225
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -212.229227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.229227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.410945 (E_RNA)
where:
Base-Base interactions energy: -135.207
where: short stacking energy: -55.457
Base-Backbone interact. energy: -0.176
local terms energy: -77.027402
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -16.153
flat angles P-C4'-P energy: -11.154
tors. eta vs tors. theta energy: -14.107
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -180.913620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.913620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.021515 (E_RNA)
where:
Base-Base interactions energy: -120.653
where: short stacking energy: -44.794
Base-Backbone interact. energy: -1.007
local terms energy: -61.361497
where:
bonds (distance) C4'-P energy: -16.358
bonds (distance) P-C4' energy: -13.518
flat angles C4'-P-C4' energy: -13.349
flat angles P-C4'-P energy: -4.242
tors. eta vs tors. theta energy: -13.894
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -204.935357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.935357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.924807 (E_RNA)
where:
Base-Base interactions energy: -131.854
where: short stacking energy: -55.334
Base-Backbone interact. energy: -0.683
local terms energy: -73.748583
where:
bonds (distance) C4'-P energy: -14.869
bonds (distance) P-C4' energy: -14.709
flat angles C4'-P-C4' energy: -15.307
flat angles P-C4'-P energy: -13.865
tors. eta vs tors. theta energy: -14.999
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -150.356290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.356290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.431151 (E_RNA)
where:
Base-Base interactions energy: -99.060
where: short stacking energy: -36.548
Base-Backbone interact. energy: -0.856
local terms energy: -53.655870
where:
bonds (distance) C4'-P energy: -14.852
bonds (distance) P-C4' energy: -15.156
flat angles C4'-P-C4' energy: -12.256
flat angles P-C4'-P energy: -2.070
tors. eta vs tors. theta energy: -9.322
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -164.775628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.775628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.837815 (E_RNA)
where:
Base-Base interactions energy: -119.464
where: short stacking energy: -45.863
Base-Backbone interact. energy: -0.314
local terms energy: -52.251704
where:
bonds (distance) C4'-P energy: -11.292
bonds (distance) P-C4' energy: -9.523
flat angles C4'-P-C4' energy: -11.542
flat angles P-C4'-P energy: -11.585
tors. eta vs tors. theta energy: -8.311
Dist. restrs. and SS energy: 5.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -144.969699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.969699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.572143 (E_RNA)
where:
Base-Base interactions energy: -94.886
where: short stacking energy: -32.828
Base-Backbone interact. energy: 0.101
local terms energy: -52.297016
where:
bonds (distance) C4'-P energy: -15.818
bonds (distance) P-C4' energy: -12.226
flat angles C4'-P-C4' energy: -17.560
flat angles P-C4'-P energy: -3.407
tors. eta vs tors. theta energy: -3.285
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -230.231150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.231150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.549545 (E_RNA)
where:
Base-Base interactions energy: -153.566
where: short stacking energy: -70.033
Base-Backbone interact. energy: -0.080
local terms energy: -76.903543
where:
bonds (distance) C4'-P energy: -17.166
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -16.291
flat angles P-C4'-P energy: -7.853
tors. eta vs tors. theta energy: -17.106
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -209.394927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.394927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.505772 (E_RNA)
where:
Base-Base interactions energy: -134.670
where: short stacking energy: -51.241
Base-Backbone interact. energy: -0.302
local terms energy: -74.533095
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -14.042
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -18.240
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: 3, replica: 3
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -217.033933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.033933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.470939 (E_RNA)
where:
Base-Base interactions energy: -143.140
where: short stacking energy: -60.668
Base-Backbone interact. energy: -0.545
local terms energy: -75.249437
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -19.704
flat angles C4'-P-C4' energy: -12.241
flat angles P-C4'-P energy: -8.619
tors. eta vs tors. theta energy: -18.085
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -212.358960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.358960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.567921 (E_RNA)
where:
Base-Base interactions energy: -135.984
where: short stacking energy: -50.360
Base-Backbone interact. energy: -0.772
local terms energy: -75.977550
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -13.907
flat angles P-C4'-P energy: -12.527
tors. eta vs tors. theta energy: -15.615
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -184.760239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.760239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.688748 (E_RNA)
where:
Base-Base interactions energy: -115.209
where: short stacking energy: -40.245
Base-Backbone interact. energy: -0.695
local terms energy: -69.784432
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -14.564
flat angles P-C4'-P energy: -12.715
tors. eta vs tors. theta energy: -10.892
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: 6, replica: 2
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -145.384454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.384454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.601563 (E_RNA)
where:
Base-Base interactions energy: -99.736
where: short stacking energy: -36.342
Base-Backbone interact. energy: 0.048
local terms energy: -55.428589
where:
bonds (distance) C4'-P energy: -11.926
bonds (distance) P-C4' energy: -10.546
flat angles C4'-P-C4' energy: -16.668
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -4.705
Dist. restrs. and SS energy: 5.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.515 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -127.721781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.721781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.013443 (E_RNA)
where:
Base-Base interactions energy: -85.871
where: short stacking energy: -28.700
Base-Backbone interact. energy: -0.542
local terms energy: -50.100176
where:
bonds (distance) C4'-P energy: -11.636
bonds (distance) P-C4' energy: -11.077
flat angles C4'-P-C4' energy: -13.488
flat angles P-C4'-P energy: -11.640
tors. eta vs tors. theta energy: -2.260
Dist. restrs. and SS energy: 8.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -181.017518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.017518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.516984 (E_RNA)
where:
Base-Base interactions energy: -129.202
where: short stacking energy: -49.486
Base-Backbone interact. energy: -0.350
local terms energy: -51.965405
where:
bonds (distance) C4'-P energy: -11.846
bonds (distance) P-C4' energy: -12.421
flat angles C4'-P-C4' energy: -12.834
flat angles P-C4'-P energy: -5.634
tors. eta vs tors. theta energy: -9.230
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -232.913426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.913426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.003020 (E_RNA)
where:
Base-Base interactions energy: -156.244
where: short stacking energy: -64.980
Base-Backbone interact. energy: -0.820
local terms energy: -75.938757
where:
bonds (distance) C4'-P energy: -17.352
bonds (distance) P-C4' energy: -15.164
flat angles C4'-P-C4' energy: -17.214
flat angles P-C4'-P energy: -11.315
tors. eta vs tors. theta energy: -14.894
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: 7
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -212.864540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.864540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.949212 (E_RNA)
where:
Base-Base interactions energy: -137.507
where: short stacking energy: -51.268
Base-Backbone interact. energy: -0.175
local terms energy: -75.456238
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -18.621
flat angles C4'-P-C4' energy: -16.090
flat angles P-C4'-P energy: -7.541
tors. eta vs tors. theta energy: -13.824
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -208.617825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.883816 (E_RNA)
where:
Base-Base interactions energy: -132.894
where: short stacking energy: -52.832
Base-Backbone interact. energy: -0.569
local terms energy: -75.983159
where:
bonds (distance) C4'-P energy: -14.541
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -19.488
flat angles P-C4'-P energy: -9.857
tors. eta vs tors. theta energy: -14.022
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -204.893316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.893316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.319329 (E_RNA)
where:
Base-Base interactions energy: -131.100
where: short stacking energy: -56.163
Base-Backbone interact. energy: -0.116
local terms energy: -75.239503
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -17.343
flat angles C4'-P-C4' energy: -16.774
flat angles P-C4'-P energy: -8.706
tors. eta vs tors. theta energy: -15.933
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -186.331425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.331425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.248572 (E_RNA)
where:
Base-Base interactions energy: -120.817
where: short stacking energy: -49.595
Base-Backbone interact. energy: 0.006
local terms energy: -67.437634
where:
bonds (distance) C4'-P energy: -19.328
bonds (distance) P-C4' energy: -16.548
flat angles C4'-P-C4' energy: -11.159
flat angles P-C4'-P energy: -9.145
tors. eta vs tors. theta energy: -11.258
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -153.080969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.080969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.471884 (E_RNA)
where:
Base-Base interactions energy: -102.948
where: short stacking energy: -37.754
Base-Backbone interact. energy: -1.014
local terms energy: -57.002322
where:
bonds (distance) C4'-P energy: -10.006
bonds (distance) P-C4' energy: -11.216
flat angles C4'-P-C4' energy: -18.082
flat angles P-C4'-P energy: -10.345
tors. eta vs tors. theta energy: -7.353
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -182.301461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.301461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.068589 (E_RNA)
where:
Base-Base interactions energy: -126.953
where: short stacking energy: -48.641
Base-Backbone interact. energy: 0.312
local terms energy: -56.427760
where:
bonds (distance) C4'-P energy: -9.960
bonds (distance) P-C4' energy: -18.587
flat angles C4'-P-C4' energy: -12.212
flat angles P-C4'-P energy: -3.970
tors. eta vs tors. theta energy: -11.699
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: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -106.976882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.976882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.545667 (E_RNA)
where:
Base-Base interactions energy: -62.781
where: short stacking energy: -39.928
Base-Backbone interact. energy: -0.154
local terms energy: -61.610609
where:
bonds (distance) C4'-P energy: -13.829
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -13.467
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -6.072
Dist. restrs. and SS energy: 17.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -233.258665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.258665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.289035 (E_RNA)
where:
Base-Base interactions energy: -151.385
where: short stacking energy: -63.318
Base-Backbone interact. energy: -1.026
local terms energy: -81.227267
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -18.414
flat angles C4'-P-C4' energy: -15.693
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -17.873
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -210.502111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.502111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.104262 (E_RNA)
where:
Base-Base interactions energy: -137.932
where: short stacking energy: -61.292
Base-Backbone interact. energy: 0.645
local terms energy: -76.313897
where:
bonds (distance) C4'-P energy: -14.850
bonds (distance) P-C4' energy: -20.070
flat angles C4'-P-C4' energy: -14.000
flat angles P-C4'-P energy: -14.950
tors. eta vs tors. theta energy: -12.444
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -191.151915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.151915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.260660 (E_RNA)
where:
Base-Base interactions energy: -128.092
where: short stacking energy: -42.479
Base-Backbone interact. energy: -0.959
local terms energy: -62.209546
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -15.156
flat angles C4'-P-C4' energy: -12.862
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -3.975
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: 1
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -185.992596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.992596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.710511 (E_RNA)
where:
Base-Base interactions energy: -121.155
where: short stacking energy: -38.812
Base-Backbone interact. energy: -0.796
local terms energy: -65.759239
where:
bonds (distance) C4'-P energy: -17.364
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -13.585
flat angles P-C4'-P energy: -6.105
tors. eta vs tors. theta energy: -12.191
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -196.160423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.160423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.372522 (E_RNA)
where:
Base-Base interactions energy: -136.399
where: short stacking energy: -64.215
Base-Backbone interact. energy: -0.171
local terms energy: -60.628268
where:
bonds (distance) C4'-P energy: -12.513
bonds (distance) P-C4' energy: -9.678
flat angles C4'-P-C4' energy: -13.453
flat angles P-C4'-P energy: -8.598
tors. eta vs tors. theta energy: -16.387
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -183.252403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.252403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.462860 (E_RNA)
where:
Base-Base interactions energy: -120.730
where: short stacking energy: -50.703
Base-Backbone interact. energy: -0.016
local terms energy: -65.603748
where:
bonds (distance) C4'-P energy: -14.364
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -11.823
flat angles P-C4'-P energy: -8.798
tors. eta vs tors. theta energy: -13.488
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -171.796996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.796996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.952398 (E_RNA)
where:
Base-Base interactions energy: -116.246
where: short stacking energy: -54.405
Base-Backbone interact. energy: 6.509
local terms energy: -65.408272
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -7.503
flat angles C4'-P-C4' energy: -15.596
flat angles P-C4'-P energy: -10.660
tors. eta vs tors. theta energy: -15.807
Dist. restrs. and SS energy: 3.155 (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: 6
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -124.810037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.810037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.178268 (E_RNA)
where:
Base-Base interactions energy: -81.301
where: short stacking energy: -32.535
Base-Backbone interact. energy: -0.940
local terms energy: -56.937130
where:
bonds (distance) C4'-P energy: -16.661
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -10.252
flat angles P-C4'-P energy: -9.808
tors. eta vs tors. theta energy: -4.057
Dist. restrs. and SS energy: 14.368 (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: 4
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -229.322184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.322184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.359093 (E_RNA)
where:
Base-Base interactions energy: -148.668
where: short stacking energy: -62.363
Base-Backbone interact. energy: -1.036
local terms energy: -79.693787
where:
bonds (distance) C4'-P energy: -16.029
bonds (distance) P-C4' energy: -18.622
flat angles C4'-P-C4' energy: -19.623
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -13.965
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -207.631756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.631756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.695244 (E_RNA)
where:
Base-Base interactions energy: -135.379
where: short stacking energy: -53.625
Base-Backbone interact. energy: -0.584
local terms energy: -74.800900
where:
bonds (distance) C4'-P energy: -18.503
bonds (distance) P-C4' energy: -17.512
flat angles C4'-P-C4' energy: -16.338
flat angles P-C4'-P energy: -8.691
tors. eta vs tors. theta energy: -13.756
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -191.224675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.224675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.091642 (E_RNA)
where:
Base-Base interactions energy: -123.158
where: short stacking energy: -44.596
Base-Backbone interact. energy: -0.214
local terms energy: -69.241407
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -19.977
flat angles C4'-P-C4' energy: -14.106
flat angles P-C4'-P energy: -8.161
tors. eta vs tors. theta energy: -10.964
Dist. restrs. and SS energy: 0.867 (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: 7
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -206.024333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.024333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.294837 (E_RNA)
where:
Base-Base interactions energy: -138.301
where: short stacking energy: -57.351
Base-Backbone interact. energy: -0.412
local terms energy: -67.582236
where:
bonds (distance) C4'-P energy: -12.860
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -13.779
flat angles P-C4'-P energy: -9.262
tors. eta vs tors. theta energy: -13.969
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: 5, replica: 8
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -185.800910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.759423 (E_RNA)
where:
Base-Base interactions energy: -122.700
where: short stacking energy: -52.040
Base-Backbone interact. energy: -0.110
local terms energy: -65.500605
where:
bonds (distance) C4'-P energy: -10.644
bonds (distance) P-C4' energy: -14.356
flat angles C4'-P-C4' energy: -16.269
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -13.502
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -184.429274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.429274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.257021 (E_RNA)
where:
Base-Base interactions energy: -119.728
where: short stacking energy: -43.958
Base-Backbone interact. energy: -0.291
local terms energy: -65.238754
where:
bonds (distance) C4'-P energy: -11.047
bonds (distance) P-C4' energy: -17.905
flat angles C4'-P-C4' energy: -16.402
flat angles P-C4'-P energy: -7.156
tors. eta vs tors. theta energy: -12.728
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -110.606398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.606398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.484753 (E_RNA)
where:
Base-Base interactions energy: -87.676
where: short stacking energy: -28.229
Base-Backbone interact. energy: 0.179
local terms energy: -32.988587
where:
bonds (distance) C4'-P energy: -8.688
bonds (distance) P-C4' energy: -2.666
flat angles C4'-P-C4' energy: -8.937
flat angles P-C4'-P energy: -7.321
tors. eta vs tors. theta energy: -5.377
Dist. restrs. and SS energy: 9.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -132.617427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.617427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.333047 (E_RNA)
where:
Base-Base interactions energy: -91.984
where: short stacking energy: -33.176
Base-Backbone interact. energy: 1.861
local terms energy: -47.088417
where:
bonds (distance) C4'-P energy: -9.652
bonds (distance) P-C4' energy: -12.394
flat angles C4'-P-C4' energy: -7.138
flat angles P-C4'-P energy: -5.487
tors. eta vs tors. theta energy: -12.417
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -230.795321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.795321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.174062 (E_RNA)
where:
Base-Base interactions energy: -146.804
where: short stacking energy: -63.902
Base-Backbone interact. energy: -1.199
local terms energy: -85.373540
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -19.435
flat angles C4'-P-C4' energy: -16.382
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -17.317
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -201.743867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.743867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.316704 (E_RNA)
where:
Base-Base interactions energy: -134.917
where: short stacking energy: -51.839
Base-Backbone interact. energy: -0.702
local terms energy: -66.697628
where:
bonds (distance) C4'-P energy: -12.282
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -15.723
flat angles P-C4'-P energy: -6.537
tors. eta vs tors. theta energy: -12.887
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -205.247958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.928753 (E_RNA)
where:
Base-Base interactions energy: -135.979
where: short stacking energy: -57.872
Base-Backbone interact. energy: -0.936
local terms energy: -70.013643
where:
bonds (distance) C4'-P energy: -14.890
bonds (distance) P-C4' energy: -19.361
flat angles C4'-P-C4' energy: -14.957
flat angles P-C4'-P energy: -8.010
tors. eta vs tors. theta energy: -12.796
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -206.432081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.432081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.821427 (E_RNA)
where:
Base-Base interactions energy: -129.563
where: short stacking energy: -58.411
Base-Backbone interact. energy: -0.767
local terms energy: -76.904585
where:
bonds (distance) C4'-P energy: -14.936
bonds (distance) P-C4' energy: -16.876
flat angles C4'-P-C4' energy: -17.424
flat angles P-C4'-P energy: -9.622
tors. eta vs tors. theta energy: -18.047
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -190.366875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.366875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.490556 (E_RNA)
where:
Base-Base interactions energy: -134.003
where: short stacking energy: -53.953
Base-Backbone interact. energy: 0.635
local terms energy: -58.460674
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -15.647
flat angles C4'-P-C4' energy: -8.212
flat angles P-C4'-P energy: -8.431
tors. eta vs tors. theta energy: -10.263
Dist. restrs. and SS energy: 1.124 (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: 6
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -145.911254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.911254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.148083 (E_RNA)
where:
Base-Base interactions energy: -96.556
where: short stacking energy: -37.070
Base-Backbone interact. energy: -0.643
local terms energy: -54.948691
where:
bonds (distance) C4'-P energy: -16.214
bonds (distance) P-C4' energy: -19.511
flat angles C4'-P-C4' energy: -8.707
flat angles P-C4'-P energy: -6.350
tors. eta vs tors. theta energy: -4.167
Dist. restrs. and SS energy: 6.237 (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: 3
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -188.319016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.319016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.684747 (E_RNA)
where:
Base-Base interactions energy: -121.695
where: short stacking energy: -46.583
Base-Backbone interact. energy: -0.304
local terms energy: -66.686155
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -13.132
flat angles C4'-P-C4' energy: -14.361
flat angles P-C4'-P energy: -7.482
tors. eta vs tors. theta energy: -16.628
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: 8, replica: 2
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -144.404728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.187519 (E_RNA)
where:
Base-Base interactions energy: -92.812
where: short stacking energy: -38.193
Base-Backbone interact. energy: -0.255
local terms energy: -57.996924
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -10.129
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -5.108
Dist. restrs. and SS energy: 4.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -233.534421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.534421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.574346 (E_RNA)
where:
Base-Base interactions energy: -155.126
where: short stacking energy: -63.291
Base-Backbone interact. energy: -0.446
local terms energy: -78.794513
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -19.815
flat angles C4'-P-C4' energy: -15.544
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -14.922
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -201.903976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.903976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.764638 (E_RNA)
where:
Base-Base interactions energy: -131.916
where: short stacking energy: -52.337
Base-Backbone interact. energy: -0.993
local terms energy: -69.855274
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -14.452
flat angles P-C4'-P energy: -8.449
tors. eta vs tors. theta energy: -11.550
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -214.543557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.543557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.600413 (E_RNA)
where:
Base-Base interactions energy: -138.727
where: short stacking energy: -54.940
Base-Backbone interact. energy: -0.486
local terms energy: -75.386713
where:
bonds (distance) C4'-P energy: -17.191
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -13.573
flat angles P-C4'-P energy: -11.122
tors. eta vs tors. theta energy: -13.950
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: 5
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -200.180861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.180861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.311572 (E_RNA)
where:
Base-Base interactions energy: -127.457
where: short stacking energy: -52.926
Base-Backbone interact. energy: -0.229
local terms energy: -74.161897
where:
bonds (distance) C4'-P energy: -17.912
bonds (distance) P-C4' energy: -20.700
flat angles C4'-P-C4' energy: -12.759
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -12.372
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -170.230671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.230671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.639629 (E_RNA)
where:
Base-Base interactions energy: -120.557
where: short stacking energy: -49.616
Base-Backbone interact. energy: -0.896
local terms energy: -56.206851
where:
bonds (distance) C4'-P energy: -12.033
bonds (distance) P-C4' energy: -14.795
flat angles C4'-P-C4' energy: -6.936
flat angles P-C4'-P energy: -11.586
tors. eta vs tors. theta energy: -10.857
Dist. restrs. and SS energy: 7.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -170.425426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.425426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.630451 (E_RNA)
where:
Base-Base interactions energy: -118.390
where: short stacking energy: -40.334
Base-Backbone interact. energy: -0.266
local terms energy: -51.974420
where:
bonds (distance) C4'-P energy: -10.766
bonds (distance) P-C4' energy: -15.037
flat angles C4'-P-C4' energy: -12.891
flat angles P-C4'-P energy: -7.207
tors. eta vs tors. theta energy: -6.073
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: 7, replica: 3
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -196.405183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.405183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.880615 (E_RNA)
where:
Base-Base interactions energy: -134.541
where: short stacking energy: -48.832
Base-Backbone interact. energy: -0.054
local terms energy: -64.285430
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -12.701
flat angles C4'-P-C4' energy: -13.178
flat angles P-C4'-P energy: -7.846
tors. eta vs tors. theta energy: -15.968
Dist. restrs. and SS energy: 2.475 (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: 2
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -149.103416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.103416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.355639 (E_RNA)
where:
Base-Base interactions energy: -97.212
where: short stacking energy: -32.124
Base-Backbone interact. energy: -0.232
local terms energy: -56.040814
where:
bonds (distance) C4'-P energy: -10.332
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -11.625
flat angles P-C4'-P energy: -9.102
tors. eta vs tors. theta energy: -6.813
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -229.987644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.987644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.061976 (E_RNA)
where:
Base-Base interactions energy: -146.390
where: short stacking energy: -56.737
Base-Backbone interact. energy: -1.133
local terms energy: -83.321609
where:
bonds (distance) C4'-P energy: -17.317
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -20.283
flat angles P-C4'-P energy: -10.582
tors. eta vs tors. theta energy: -15.468
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -212.404846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.404846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.433024 (E_RNA)
where:
Base-Base interactions energy: -139.416
where: short stacking energy: -55.874
Base-Backbone interact. energy: -0.763
local terms energy: -72.254281
where:
bonds (distance) C4'-P energy: -17.738
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -13.959
flat angles P-C4'-P energy: -10.361
tors. eta vs tors. theta energy: -13.699
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -205.831986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.831986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.381252 (E_RNA)
where:
Base-Base interactions energy: -131.545
where: short stacking energy: -49.935
Base-Backbone interact. energy: -1.012
local terms energy: -73.824698
where:
bonds (distance) C4'-P energy: -17.699
bonds (distance) P-C4' energy: -15.194
flat angles C4'-P-C4' energy: -17.444
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -11.878
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -206.976750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.976750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.197920 (E_RNA)
where:
Base-Base interactions energy: -131.454
where: short stacking energy: -52.635
Base-Backbone interact. energy: -1.270
local terms energy: -75.045378
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -13.476
flat angles C4'-P-C4' energy: -18.427
flat angles P-C4'-P energy: -11.891
tors. eta vs tors. theta energy: -14.520
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -162.997565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.997565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.779138 (E_RNA)
where:
Base-Base interactions energy: -106.561
where: short stacking energy: -35.955
Base-Backbone interact. energy: -1.364
local terms energy: -61.854052
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -16.206
flat angles C4'-P-C4' energy: -10.766
flat angles P-C4'-P energy: -4.669
tors. eta vs tors. theta energy: -12.901
Dist. restrs. and SS energy: 6.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -181.590667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.590667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.812434 (E_RNA)
where:
Base-Base interactions energy: -118.649
where: short stacking energy: -43.535
Base-Backbone interact. energy: -0.229
local terms energy: -63.934324
where:
bonds (distance) C4'-P energy: -16.362
bonds (distance) P-C4' energy: -14.844
flat angles C4'-P-C4' energy: -10.214
flat angles P-C4'-P energy: -10.130
tors. eta vs tors. theta energy: -12.383
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -172.977866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.977866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.250713 (E_RNA)
where:
Base-Base interactions energy: -117.976
where: short stacking energy: -46.313
Base-Backbone interact. energy: -0.391
local terms energy: -54.883488
where:
bonds (distance) C4'-P energy: -9.561
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -13.003
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -5.542
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -139.187939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.187939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.923841 (E_RNA)
where:
Base-Base interactions energy: -95.847
where: short stacking energy: -35.590
Base-Backbone interact. energy: -0.068
local terms energy: -50.403288
where:
bonds (distance) C4'-P energy: -11.652
bonds (distance) P-C4' energy: -13.027
flat angles C4'-P-C4' energy: -13.692
flat angles P-C4'-P energy: -6.658
tors. eta vs tors. theta energy: -5.374
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -225.609402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.609402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.916600 (E_RNA)
where:
Base-Base interactions energy: -142.146
where: short stacking energy: -60.036
Base-Backbone interact. energy: -0.662
local terms energy: -83.108416
where:
bonds (distance) C4'-P energy: -20.987
bonds (distance) P-C4' energy: -17.942
flat angles C4'-P-C4' energy: -17.300
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -14.793
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -223.697961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.697961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.853904 (E_RNA)
where:
Base-Base interactions energy: -141.843
where: short stacking energy: -60.672
Base-Backbone interact. energy: -0.864
local terms energy: -81.950775
where:
bonds (distance) C4'-P energy: -15.817
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -20.941
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -16.802
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -215.413448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.413448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.686291 (E_RNA)
where:
Base-Base interactions energy: -140.919
where: short stacking energy: -60.620
Base-Backbone interact. energy: 0.473
local terms energy: -75.240275
where:
bonds (distance) C4'-P energy: -17.602
bonds (distance) P-C4' energy: -17.095
flat angles C4'-P-C4' energy: -15.866
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -14.051
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -196.680361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.680361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.998439 (E_RNA)
where:
Base-Base interactions energy: -129.683
where: short stacking energy: -48.759
Base-Backbone interact. energy: -0.098
local terms energy: -67.216627
where:
bonds (distance) C4'-P energy: -13.639
bonds (distance) P-C4' energy: -13.803
flat angles C4'-P-C4' energy: -18.826
flat angles P-C4'-P energy: -10.193
tors. eta vs tors. theta energy: -10.756
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -183.140776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.140776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.527993 (E_RNA)
where:
Base-Base interactions energy: -116.033
where: short stacking energy: -45.577
Base-Backbone interact. energy: -0.283
local terms energy: -67.739837
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -11.002
flat angles P-C4'-P energy: -9.303
tors. eta vs tors. theta energy: -14.193
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -167.548289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.548289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.571341 (E_RNA)
where:
Base-Base interactions energy: -115.399
where: short stacking energy: -45.798
Base-Backbone interact. energy: -0.719
local terms energy: -54.453725
where:
bonds (distance) C4'-P energy: -7.118
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -10.705
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: -11.125
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -182.887257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.887257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.997959 (E_RNA)
where:
Base-Base interactions energy: -126.426
where: short stacking energy: -41.931
Base-Backbone interact. energy: -0.384
local terms energy: -59.334830
where:
bonds (distance) C4'-P energy: -14.647
bonds (distance) P-C4' energy: -13.343
flat angles C4'-P-C4' energy: -6.886
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -12.447
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -144.184592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.184592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.532203 (E_RNA)
where:
Base-Base interactions energy: -89.430
where: short stacking energy: -31.002
Base-Backbone interact. energy: -0.019
local terms energy: -57.083317
where:
bonds (distance) C4'-P energy: -7.549
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -10.655
flat angles P-C4'-P energy: -9.539
tors. eta vs tors. theta energy: -9.529
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -232.144688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.144688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.176149 (E_RNA)
where:
Base-Base interactions energy: -150.805
where: short stacking energy: -59.535
Base-Backbone interact. energy: -0.638
local terms energy: -80.732310
where:
bonds (distance) C4'-P energy: -17.083
bonds (distance) P-C4' energy: -17.641
flat angles C4'-P-C4' energy: -19.445
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -11.761
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: 5
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -213.541139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.541139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.652270 (E_RNA)
where:
Base-Base interactions energy: -145.399
where: short stacking energy: -60.860
Base-Backbone interact. energy: -0.531
local terms energy: -67.722639
where:
bonds (distance) C4'-P energy: -8.596
bonds (distance) P-C4' energy: -16.050
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -13.820
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: 3, replica: 4
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -218.816185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.816185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.534273 (E_RNA)
where:
Base-Base interactions energy: -150.773
where: short stacking energy: -70.174
Base-Backbone interact. energy: -0.102
local terms energy: -69.280339
where:
bonds (distance) C4'-P energy: -13.923
bonds (distance) P-C4' energy: -9.605
flat angles C4'-P-C4' energy: -15.472
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -18.344
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -210.215953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.215953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.746969 (E_RNA)
where:
Base-Base interactions energy: -135.480
where: short stacking energy: -48.587
Base-Backbone interact. energy: -0.170
local terms energy: -75.096811
where:
bonds (distance) C4'-P energy: -16.839
bonds (distance) P-C4' energy: -16.787
flat angles C4'-P-C4' energy: -16.572
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -11.951
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -192.680884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.680884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.790450 (E_RNA)
where:
Base-Base interactions energy: -117.449
where: short stacking energy: -40.605
Base-Backbone interact. energy: -1.299
local terms energy: -74.042289
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -15.903
flat angles C4'-P-C4' energy: -13.967
flat angles P-C4'-P energy: -14.137
tors. eta vs tors. theta energy: -12.402
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: 8
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -175.618631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.618631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.038131 (E_RNA)
where:
Base-Base interactions energy: -112.688
where: short stacking energy: -42.003
Base-Backbone interact. energy: -0.303
local terms energy: -66.782236
where:
bonds (distance) C4'-P energy: -10.605
bonds (distance) P-C4' energy: -16.832
flat angles C4'-P-C4' energy: -14.966
flat angles P-C4'-P energy: -12.495
tors. eta vs tors. theta energy: -11.884
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -149.594238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.594238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.702086 (E_RNA)
where:
Base-Base interactions energy: -111.917
where: short stacking energy: -45.529
Base-Backbone interact. energy: -0.676
local terms energy: -41.109455
where:
bonds (distance) C4'-P energy: -10.521
bonds (distance) P-C4' energy: -10.655
flat angles C4'-P-C4' energy: -9.773
flat angles P-C4'-P energy: -3.985
tors. eta vs tors. theta energy: -6.175
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -137.093848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.093848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.595483 (E_RNA)
where:
Base-Base interactions energy: -89.549
where: short stacking energy: -33.994
Base-Backbone interact. energy: 0.197
local terms energy: -52.242751
where:
bonds (distance) C4'-P energy: -13.085
bonds (distance) P-C4' energy: -14.256
flat angles C4'-P-C4' energy: -14.217
flat angles P-C4'-P energy: -2.113
tors. eta vs tors. theta energy: -8.572
Dist. restrs. and SS energy: 4.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -214.681056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.681056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.807674 (E_RNA)
where:
Base-Base interactions energy: -142.589
where: short stacking energy: -54.599
Base-Backbone interact. energy: -1.115
local terms energy: -71.323449
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -16.266
flat angles C4'-P-C4' energy: -19.785
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -11.389
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -223.405562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.405562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.994468 (E_RNA)
where:
Base-Base interactions energy: -149.076
where: short stacking energy: -59.326
Base-Backbone interact. energy: -0.428
local terms energy: -74.490501
where:
bonds (distance) C4'-P energy: -18.930
bonds (distance) P-C4' energy: -15.519
flat angles C4'-P-C4' energy: -16.382
flat angles P-C4'-P energy: -12.361
tors. eta vs tors. theta energy: -11.298
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -213.294445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.294445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.605990 (E_RNA)
where:
Base-Base interactions energy: -143.334
where: short stacking energy: -63.242
Base-Backbone interact. energy: -1.086
local terms energy: -69.432601
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -12.836
flat angles C4'-P-C4' energy: -15.553
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -13.792
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -221.898598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.898598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.938922 (E_RNA)
where:
Base-Base interactions energy: -146.698
where: short stacking energy: -57.394
Base-Backbone interact. energy: -0.324
local terms energy: -74.916816
where:
bonds (distance) C4'-P energy: -11.779
bonds (distance) P-C4' energy: -16.976
flat angles C4'-P-C4' energy: -15.604
flat angles P-C4'-P energy: -11.172
tors. eta vs tors. theta energy: -19.385
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -187.973529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.973529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.188034 (E_RNA)
where:
Base-Base interactions energy: -128.629
where: short stacking energy: -53.712
Base-Backbone interact. energy: -0.377
local terms energy: -61.340289
where:
bonds (distance) C4'-P energy: -10.542
bonds (distance) P-C4' energy: -13.509
flat angles C4'-P-C4' energy: -15.513
flat angles P-C4'-P energy: -12.774
tors. eta vs tors. theta energy: -9.002
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -186.418869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.418869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.054056 (E_RNA)
where:
Base-Base interactions energy: -121.445
where: short stacking energy: -46.121
Base-Backbone interact. energy: -0.296
local terms energy: -65.313341
where:
bonds (distance) C4'-P energy: -16.740
bonds (distance) P-C4' energy: -14.502
flat angles C4'-P-C4' energy: -18.332
flat angles P-C4'-P energy: -3.904
tors. eta vs tors. theta energy: -11.835
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: 7, replica: 2
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -154.378021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.378021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.161028 (E_RNA)
where:
Base-Base interactions energy: -103.442
where: short stacking energy: -34.194
Base-Backbone interact. energy: -0.040
local terms energy: -53.679406
where:
bonds (distance) C4'-P energy: -6.998
bonds (distance) P-C4' energy: -15.785
flat angles C4'-P-C4' energy: -11.350
flat angles P-C4'-P energy: -10.095
tors. eta vs tors. theta energy: -9.451
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -123.909490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.909490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.775306 (E_RNA)
where:
Base-Base interactions energy: -84.222
where: short stacking energy: -20.147
Base-Backbone interact. energy: -0.564
local terms energy: -42.989291
where:
bonds (distance) C4'-P energy: -14.087
bonds (distance) P-C4' energy: -10.471
flat angles C4'-P-C4' energy: -5.169
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -3.761
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -229.344971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.344971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.344971 (E_RNA)
where:
Base-Base interactions energy: -152.679
where: short stacking energy: -61.896
Base-Backbone interact. energy: -1.230
local terms energy: -75.435525
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -17.664
flat angles C4'-P-C4' energy: -11.970
flat angles P-C4'-P energy: -15.757
tors. eta vs tors. theta energy: -13.437
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -220.824431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.824431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.130693 (E_RNA)
where:
Base-Base interactions energy: -139.316
where: short stacking energy: -55.177
Base-Backbone interact. energy: -0.837
local terms energy: -80.977588
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -17.580
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -15.191
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: 3, replica: 7
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -220.358110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.358110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.430336 (E_RNA)
where:
Base-Base interactions energy: -147.166
where: short stacking energy: -56.355
Base-Backbone interact. energy: 0.935
local terms energy: -74.199311
where:
bonds (distance) C4'-P energy: -15.412
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -12.699
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -14.411
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -209.849053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.849053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.031166 (E_RNA)
where:
Base-Base interactions energy: -131.437
where: short stacking energy: -47.921
Base-Backbone interact. energy: -0.610
local terms energy: -77.984442
where:
bonds (distance) C4'-P energy: -17.826
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -8.685
tors. eta vs tors. theta energy: -14.931
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -190.889344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.889344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.361950 (E_RNA)
where:
Base-Base interactions energy: -126.346
where: short stacking energy: -52.023
Base-Backbone interact. energy: 0.692
local terms energy: -67.707470
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -10.741
flat angles P-C4'-P energy: -8.103
tors. eta vs tors. theta energy: -13.675
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -167.143141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.143141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.146131 (E_RNA)
where:
Base-Base interactions energy: -108.776
where: short stacking energy: -38.321
Base-Backbone interact. energy: -0.591
local terms energy: -59.778536
where:
bonds (distance) C4'-P energy: -13.707
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -14.290
flat angles P-C4'-P energy: -7.708
tors. eta vs tors. theta energy: -7.184
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: 7, replica: 2
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -131.998497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.998497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.132239 (E_RNA)
where:
Base-Base interactions energy: -78.541
where: short stacking energy: -21.572
Base-Backbone interact. energy: -0.125
local terms energy: -58.039694
where:
bonds (distance) C4'-P energy: -16.851
bonds (distance) P-C4' energy: -16.479
flat angles C4'-P-C4' energy: -2.461
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -8.403
Dist. restrs. and SS energy: 4.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -130.598195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.598195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.886090 (E_RNA)
where:
Base-Base interactions energy: -84.650
where: short stacking energy: -26.970
Base-Backbone interact. energy: -0.075
local terms energy: -50.161842
where:
bonds (distance) C4'-P energy: -14.107
bonds (distance) P-C4' energy: -14.028
flat angles C4'-P-C4' energy: -10.041
flat angles P-C4'-P energy: -7.989
tors. eta vs tors. theta energy: -3.997
Dist. restrs. and SS energy: 4.288 (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: 5
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -222.431854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.431854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.504626 (E_RNA)
where:
Base-Base interactions energy: -147.818
where: short stacking energy: -59.122
Base-Backbone interact. energy: 0.372
local terms energy: -76.453392
where:
bonds (distance) C4'-P energy: -16.165
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -16.068
flat angles P-C4'-P energy: -11.045
tors. eta vs tors. theta energy: -15.625
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -214.150200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.150200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.426727 (E_RNA)
where:
Base-Base interactions energy: -141.037
where: short stacking energy: -55.533
Base-Backbone interact. energy: -0.685
local terms energy: -72.704165
where:
bonds (distance) C4'-P energy: -16.498
bonds (distance) P-C4' energy: -15.782
flat angles C4'-P-C4' energy: -16.135
flat angles P-C4'-P energy: -9.410
tors. eta vs tors. theta energy: -14.879
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -205.316183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.316183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.865326 (E_RNA)
where:
Base-Base interactions energy: -138.626
where: short stacking energy: -50.045
Base-Backbone interact. energy: -0.701
local terms energy: -67.753798
where:
bonds (distance) C4'-P energy: -8.194
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -15.425
flat angles P-C4'-P energy: -10.757
tors. eta vs tors. theta energy: -14.272
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -207.937432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.937432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.937432 (E_RNA)
where:
Base-Base interactions energy: -130.648
where: short stacking energy: -47.973
Base-Backbone interact. energy: 0.496
local terms energy: -77.785687
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -18.304
flat angles C4'-P-C4' energy: -19.753
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -11.643
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: 8
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -184.460013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.460013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.648069 (E_RNA)
where:
Base-Base interactions energy: -117.001
where: short stacking energy: -45.579
Base-Backbone interact. energy: -0.151
local terms energy: -69.495571
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -15.398
flat angles C4'-P-C4' energy: -14.995
flat angles P-C4'-P energy: -11.832
tors. eta vs tors. theta energy: -15.351
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -163.223980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.223980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.591077 (E_RNA)
where:
Base-Base interactions energy: -106.873
where: short stacking energy: -40.610
Base-Backbone interact. energy: -0.253
local terms energy: -59.465892
where:
bonds (distance) C4'-P energy: -15.164
bonds (distance) P-C4' energy: -15.962
flat angles C4'-P-C4' energy: -12.072
flat angles P-C4'-P energy: -8.214
tors. eta vs tors. theta energy: -8.054
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -132.997543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.997543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.250618 (E_RNA)
where:
Base-Base interactions energy: -76.962
where: short stacking energy: -29.736
Base-Backbone interact. energy: -0.116
local terms energy: -59.172206
where:
bonds (distance) C4'-P energy: -16.596
bonds (distance) P-C4' energy: -15.783
flat angles C4'-P-C4' energy: -17.384
flat angles P-C4'-P energy: -6.967
tors. eta vs tors. theta energy: -2.442
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -146.959177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.959177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.923097 (E_RNA)
where:
Base-Base interactions energy: -98.081
where: short stacking energy: -43.848
Base-Backbone interact. energy: 1.027
local terms energy: -55.868666
where:
bonds (distance) C4'-P energy: -13.516
bonds (distance) P-C4' energy: -7.030
flat angles C4'-P-C4' energy: -12.205
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -12.057
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: 1, replica: 5
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -224.941267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.941267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.508635 (E_RNA)
where:
Base-Base interactions energy: -148.927
where: short stacking energy: -67.126
Base-Backbone interact. energy: -0.758
local terms energy: -75.861528
where:
bonds (distance) C4'-P energy: -12.067
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -15.713
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -211.629841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.629841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.960231 (E_RNA)
where:
Base-Base interactions energy: -137.585
where: short stacking energy: -55.863
Base-Backbone interact. energy: -0.036
local terms energy: -74.339053
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -15.521
flat angles C4'-P-C4' energy: -13.831
flat angles P-C4'-P energy: -13.696
tors. eta vs tors. theta energy: -14.167
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: 3, replica: 4
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -201.846241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.846241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.034875 (E_RNA)
where:
Base-Base interactions energy: -134.030
where: short stacking energy: -48.819
Base-Backbone interact. energy: -0.974
local terms energy: -68.341958
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -15.788
flat angles C4'-P-C4' energy: -15.720
flat angles P-C4'-P energy: -6.390
tors. eta vs tors. theta energy: -14.637
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -216.032722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.032722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.576858 (E_RNA)
where:
Base-Base interactions energy: -141.449
where: short stacking energy: -53.598
Base-Backbone interact. energy: -0.541
local terms energy: -74.587157
where:
bonds (distance) C4'-P energy: -11.830
bonds (distance) P-C4' energy: -17.685
flat angles C4'-P-C4' energy: -18.063
flat angles P-C4'-P energy: -11.457
tors. eta vs tors. theta energy: -15.552
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -174.266011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.266011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.895893 (E_RNA)
where:
Base-Base interactions energy: -110.860
where: short stacking energy: -46.308
Base-Backbone interact. energy: -0.121
local terms energy: -65.914767
where:
bonds (distance) C4'-P energy: -8.714
bonds (distance) P-C4' energy: -17.259
flat angles C4'-P-C4' energy: -15.194
flat angles P-C4'-P energy: -8.997
tors. eta vs tors. theta energy: -15.751
Dist. restrs. and SS energy: 2.630 (S_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: 187
Temperature: 1.221429
Total energy: -187.950455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.950455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.201492 (E_RNA)
where:
Base-Base interactions energy: -127.424
where: short stacking energy: -41.578
Base-Backbone interact. energy: -0.729
local terms energy: -60.048509
where:
bonds (distance) C4'-P energy: -15.402
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -12.941
flat angles P-C4'-P energy: -9.935
tors. eta vs tors. theta energy: -6.008
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: 7, replica: 6
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -133.492159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.492159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.377177 (E_RNA)
where:
Base-Base interactions energy: -85.911
where: short stacking energy: -13.614
Base-Backbone interact. energy: -0.730
local terms energy: -49.355649
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -14.076
flat angles C4'-P-C4' energy: -11.498
flat angles P-C4'-P energy: -6.684
tors. eta vs tors. theta energy: -3.524
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -164.417533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.417533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.080849 (E_RNA)
where:
Base-Base interactions energy: -100.656
where: short stacking energy: -34.454
Base-Backbone interact. energy: -0.007
local terms energy: -66.418244
where:
bonds (distance) C4'-P energy: -14.423
bonds (distance) P-C4' energy: -18.303
flat angles C4'-P-C4' energy: -14.206
flat angles P-C4'-P energy: -9.653
tors. eta vs tors. theta energy: -9.835
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -232.024825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.024825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.046001 (E_RNA)
where:
Base-Base interactions energy: -154.333
where: short stacking energy: -70.727
Base-Backbone interact. energy: 0.507
local terms energy: -78.220272
where:
bonds (distance) C4'-P energy: -15.085
bonds (distance) P-C4' energy: -19.515
flat angles C4'-P-C4' energy: -18.062
flat angles P-C4'-P energy: -8.490
tors. eta vs tors. theta energy: -17.069
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -211.829175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.829175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.872945 (E_RNA)
where:
Base-Base interactions energy: -132.307
where: short stacking energy: -47.877
Base-Backbone interact. energy: -0.480
local terms energy: -79.727177
where:
bonds (distance) C4'-P energy: -17.675
bonds (distance) P-C4' energy: -17.956
flat angles C4'-P-C4' energy: -17.936
flat angles P-C4'-P energy: -11.011
tors. eta vs tors. theta energy: -15.148
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -204.830107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.830107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.959610 (E_RNA)
where:
Base-Base interactions energy: -142.150
where: short stacking energy: -56.391
Base-Backbone interact. energy: -0.302
local terms energy: -62.672972
where:
bonds (distance) C4'-P energy: -11.358
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -13.248
flat angles P-C4'-P energy: -8.872
tors. eta vs tors. theta energy: -12.888
Dist. restrs. and SS energy: 0.130 (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: 188
Temperature: 1.092857
Total energy: -186.939783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.939783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.393567 (E_RNA)
where:
Base-Base interactions energy: -118.760
where: short stacking energy: -45.218
Base-Backbone interact. energy: -0.258
local terms energy: -69.015860
where:
bonds (distance) C4'-P energy: -11.967
bonds (distance) P-C4' energy: -17.653
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -9.802
tors. eta vs tors. theta energy: -11.195
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -182.387730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.387730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.819991 (E_RNA)
where:
Base-Base interactions energy: -125.519
where: short stacking energy: -45.442
Base-Backbone interact. energy: -0.511
local terms energy: -56.790387
where:
bonds (distance) C4'-P energy: -8.795
bonds (distance) P-C4' energy: -13.982
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -11.991
tors. eta vs tors. theta energy: -7.875
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -156.072260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.072260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.222203 (E_RNA)
where:
Base-Base interactions energy: -99.473
where: short stacking energy: -35.279
Base-Backbone interact. energy: -0.047
local terms energy: -57.702063
where:
bonds (distance) C4'-P energy: -15.216
bonds (distance) P-C4' energy: -16.009
flat angles C4'-P-C4' energy: -10.017
flat angles P-C4'-P energy: -7.427
tors. eta vs tors. theta energy: -9.033
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -156.524345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.524345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.331659 (E_RNA)
where:
Base-Base interactions energy: -109.027
where: short stacking energy: -36.652
Base-Backbone interact. energy: -0.413
local terms energy: -48.891309
where:
bonds (distance) C4'-P energy: -14.645
bonds (distance) P-C4' energy: -8.104
flat angles C4'-P-C4' energy: -10.033
flat angles P-C4'-P energy: -5.354
tors. eta vs tors. theta energy: -10.755
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -133.604370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.604370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.907315 (E_RNA)
where:
Base-Base interactions energy: -87.283
where: short stacking energy: -27.699
Base-Backbone interact. energy: -0.497
local terms energy: -47.127535
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -14.344
flat angles P-C4'-P energy: -1.153
tors. eta vs tors. theta energy: -0.961
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -219.373258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.373258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.576587 (E_RNA)
where:
Base-Base interactions energy: -149.204
where: short stacking energy: -57.376
Base-Backbone interact. energy: -0.597
local terms energy: -70.101874
where:
bonds (distance) C4'-P energy: -11.279
bonds (distance) P-C4' energy: -17.992
flat angles C4'-P-C4' energy: -14.335
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -14.200
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -220.590156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.590156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.666229 (E_RNA)
where:
Base-Base interactions energy: -145.997
where: short stacking energy: -60.741
Base-Backbone interact. energy: -0.260
local terms energy: -75.409296
where:
bonds (distance) C4'-P energy: -15.827
bonds (distance) P-C4' energy: -18.075
flat angles C4'-P-C4' energy: -15.152
flat angles P-C4'-P energy: -10.968
tors. eta vs tors. theta energy: -15.387
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -221.769451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.837858 (E_RNA)
where:
Base-Base interactions energy: -144.459
where: short stacking energy: -60.737
Base-Backbone interact. energy: -0.362
local terms energy: -77.016777
where:
bonds (distance) C4'-P energy: -16.782
bonds (distance) P-C4' energy: -16.475
flat angles C4'-P-C4' energy: -20.044
flat angles P-C4'-P energy: -11.970
tors. eta vs tors. theta energy: -11.746
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -189.015510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.015510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.460407 (E_RNA)
where:
Base-Base interactions energy: -133.540
where: short stacking energy: -45.250
Base-Backbone interact. energy: 1.114
local terms energy: -58.157590
where:
bonds (distance) C4'-P energy: -11.815
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -15.868
flat angles P-C4'-P energy: -4.521
tors. eta vs tors. theta energy: -8.919
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -183.961232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.961232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.591177 (E_RNA)
where:
Base-Base interactions energy: -126.913
where: short stacking energy: -47.602
Base-Backbone interact. energy: -1.466
local terms energy: -56.212207
where:
bonds (distance) C4'-P energy: -7.759
bonds (distance) P-C4' energy: -14.128
flat angles C4'-P-C4' energy: -15.739
flat angles P-C4'-P energy: -5.826
tors. eta vs tors. theta energy: -12.761
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: 6, replica: 2
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -158.812503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.812503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.504323 (E_RNA)
where:
Base-Base interactions energy: -99.094
where: short stacking energy: -30.388
Base-Backbone interact. energy: -0.171
local terms energy: -63.677519
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -13.304
flat angles P-C4'-P energy: -6.764
tors. eta vs tors. theta energy: -7.888
Dist. restrs. and SS energy: 3.692 (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: 8
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -149.746993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.746993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.708596 (E_RNA)
where:
Base-Base interactions energy: -93.290
where: short stacking energy: -40.710
Base-Backbone interact. energy: -0.220
local terms energy: -62.962803
where:
bonds (distance) C4'-P energy: -13.642
bonds (distance) P-C4' energy: -16.033
flat angles C4'-P-C4' energy: -13.394
flat angles P-C4'-P energy: -8.585
tors. eta vs tors. theta energy: -11.308
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -154.210188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.210188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.489573 (E_RNA)
where:
Base-Base interactions energy: -103.778
where: short stacking energy: -26.542
Base-Backbone interact. energy: -0.365
local terms energy: -52.346482
where:
bonds (distance) C4'-P energy: -8.237
bonds (distance) P-C4' energy: -13.760
flat angles C4'-P-C4' energy: -10.807
flat angles P-C4'-P energy: -11.681
tors. eta vs tors. theta energy: -7.861
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -221.741932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.741932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.395071 (E_RNA)
where:
Base-Base interactions energy: -143.648
where: short stacking energy: -66.472
Base-Backbone interact. energy: -0.244
local terms energy: -78.595610
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -16.219
flat angles C4'-P-C4' energy: -16.325
flat angles P-C4'-P energy: -10.518
tors. eta vs tors. theta energy: -17.497
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -210.761941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.761941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.226892 (E_RNA)
where:
Base-Base interactions energy: -137.567
where: short stacking energy: -56.798
Base-Backbone interact. energy: -0.389
local terms energy: -74.998094
where:
bonds (distance) C4'-P energy: -13.926
bonds (distance) P-C4' energy: -19.852
flat angles C4'-P-C4' energy: -13.804
flat angles P-C4'-P energy: -14.051
tors. eta vs tors. theta energy: -13.365
Dist. restrs. and SS energy: 0.465 (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: 4
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -191.503656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.503656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.858616 (E_RNA)
where:
Base-Base interactions energy: -122.012
where: short stacking energy: -44.528
Base-Backbone interact. energy: -0.352
local terms energy: -76.172293
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -19.954
flat angles C4'-P-C4' energy: -17.182
flat angles P-C4'-P energy: -13.412
tors. eta vs tors. theta energy: -9.133
Dist. restrs. and SS energy: 5.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -201.453175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.453175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.658596 (E_RNA)
where:
Base-Base interactions energy: -133.653
where: short stacking energy: -57.235
Base-Backbone interact. energy: -0.176
local terms energy: -67.924793
where:
bonds (distance) C4'-P energy: -15.309
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -10.946
flat angles P-C4'-P energy: -8.523
tors. eta vs tors. theta energy: -16.327
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -183.635949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.635949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.929052 (E_RNA)
where:
Base-Base interactions energy: -121.415
where: short stacking energy: -35.823
Base-Backbone interact. energy: -0.123
local terms energy: -62.390952
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -15.840
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -8.819
tors. eta vs tors. theta energy: -9.430
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: 6, replica: 2
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -153.214609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.214609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.371675 (E_RNA)
where:
Base-Base interactions energy: -99.387
where: short stacking energy: -37.011
Base-Backbone interact. energy: -0.205
local terms energy: -57.779563
where:
bonds (distance) C4'-P energy: -7.341
bonds (distance) P-C4' energy: -17.114
flat angles C4'-P-C4' energy: -15.865
flat angles P-C4'-P energy: -9.205
tors. eta vs tors. theta energy: -8.254
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: 7, replica: 8
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -164.903782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.903782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.324159 (E_RNA)
where:
Base-Base interactions energy: -115.615
where: short stacking energy: -45.340
Base-Backbone interact. energy: 1.123
local terms energy: -61.134153
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -16.856
flat angles C4'-P-C4' energy: -12.385
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -5.520
Dist. restrs. and SS energy: 10.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -125.847431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.847431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.101416 (E_RNA)
where:
Base-Base interactions energy: -79.175
where: short stacking energy: -23.332
Base-Backbone interact. energy: -0.493
local terms energy: -49.433863
where:
bonds (distance) C4'-P energy: -6.079
bonds (distance) P-C4' energy: -18.852
flat angles C4'-P-C4' energy: -11.267
flat angles P-C4'-P energy: -7.677
tors. eta vs tors. theta energy: -5.558
Dist. restrs. and SS energy: 3.254 (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: 3
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -226.338832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.338832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.366877 (E_RNA)
where:
Base-Base interactions energy: -149.985
where: short stacking energy: -58.650
Base-Backbone interact. energy: -0.285
local terms energy: -76.837684
where:
bonds (distance) C4'-P energy: -15.982
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -16.926
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -14.426
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -209.094655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.094655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.420251 (E_RNA)
where:
Base-Base interactions energy: -146.729
where: short stacking energy: -59.753
Base-Backbone interact. energy: -0.217
local terms energy: -62.901425
where:
bonds (distance) C4'-P energy: -13.044
bonds (distance) P-C4' energy: -16.250
flat angles C4'-P-C4' energy: -10.350
flat angles P-C4'-P energy: -10.586
tors. eta vs tors. theta energy: -12.672
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -197.171237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.171237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.243490 (E_RNA)
where:
Base-Base interactions energy: -126.891
where: short stacking energy: -48.941
Base-Backbone interact. energy: -0.215
local terms energy: -70.282488
where:
bonds (distance) C4'-P energy: -20.056
bonds (distance) P-C4' energy: -14.984
flat angles C4'-P-C4' energy: -12.563
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: -11.153
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -201.016656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.016656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.169013 (E_RNA)
where:
Base-Base interactions energy: -128.278
where: short stacking energy: -44.743
Base-Backbone interact. energy: -0.288
local terms energy: -72.727582
where:
bonds (distance) C4'-P energy: -17.431
bonds (distance) P-C4' energy: -15.280
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -9.527
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -174.667075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.667075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.685784 (E_RNA)
where:
Base-Base interactions energy: -117.440
where: short stacking energy: -37.440
Base-Backbone interact. energy: -0.747
local terms energy: -58.499342
where:
bonds (distance) C4'-P energy: -10.325
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -10.422
flat angles P-C4'-P energy: -11.616
tors. eta vs tors. theta energy: -8.766
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -168.748861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.748861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.394698 (E_RNA)
where:
Base-Base interactions energy: -110.406
where: short stacking energy: -42.707
Base-Backbone interact. energy: -0.240
local terms energy: -66.748803
where:
bonds (distance) C4'-P energy: -19.158
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -11.774
flat angles P-C4'-P energy: -8.734
tors. eta vs tors. theta energy: -8.820
Dist. restrs. and SS energy: 8.646 (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: 2
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -167.117767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.117767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.433047 (E_RNA)
where:
Base-Base interactions energy: -110.689
where: short stacking energy: -51.293
Base-Backbone interact. energy: -0.264
local terms energy: -62.480306
where:
bonds (distance) C4'-P energy: -13.459
bonds (distance) P-C4' energy: -14.243
flat angles C4'-P-C4' energy: -13.543
flat angles P-C4'-P energy: -7.527
tors. eta vs tors. theta energy: -13.708
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -131.995344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.995344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.209320 (E_RNA)
where:
Base-Base interactions energy: -87.101
where: short stacking energy: -26.925
Base-Backbone interact. energy: -0.103
local terms energy: -48.005775
where:
bonds (distance) C4'-P energy: -8.345
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -2.944
flat angles P-C4'-P energy: -10.741
tors. eta vs tors. theta energy: -7.577
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -226.488333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.488333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.637462 (E_RNA)
where:
Base-Base interactions energy: -145.765
where: short stacking energy: -59.809
Base-Backbone interact. energy: -0.337
local terms energy: -80.535188
where:
bonds (distance) C4'-P energy: -14.926
bonds (distance) P-C4' energy: -19.883
flat angles C4'-P-C4' energy: -17.307
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: -13.944
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: 2, replica: 3
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -217.648613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.648613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.693760 (E_RNA)
where:
Base-Base interactions energy: -143.435
where: short stacking energy: -57.096
Base-Backbone interact. energy: -0.212
local terms energy: -74.047008
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -19.108
flat angles C4'-P-C4' energy: -17.649
flat angles P-C4'-P energy: -9.875
tors. eta vs tors. theta energy: -12.879
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -195.886287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.886287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.691293 (E_RNA)
where:
Base-Base interactions energy: -136.206
where: short stacking energy: -51.596
Base-Backbone interact. energy: 1.194
local terms energy: -64.630738
where:
bonds (distance) C4'-P energy: -15.618
bonds (distance) P-C4' energy: -13.678
flat angles C4'-P-C4' energy: -16.317
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -12.513
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -200.684817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.684817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.041144 (E_RNA)
where:
Base-Base interactions energy: -136.397
where: short stacking energy: -55.513
Base-Backbone interact. energy: -0.069
local terms energy: -64.575026
where:
bonds (distance) C4'-P energy: -13.628
bonds (distance) P-C4' energy: -15.077
flat angles C4'-P-C4' energy: -17.092
flat angles P-C4'-P energy: -8.051
tors. eta vs tors. theta energy: -10.728
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: 1
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -187.360115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.360115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.687177 (E_RNA)
where:
Base-Base interactions energy: -125.231
where: short stacking energy: -44.048
Base-Backbone interact. energy: -0.961
local terms energy: -62.495293
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -16.082
flat angles C4'-P-C4' energy: -14.041
flat angles P-C4'-P energy: -12.568
tors. eta vs tors. theta energy: -5.590
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -172.082093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.082093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.018334 (E_RNA)
where:
Base-Base interactions energy: -126.678
where: short stacking energy: -47.608
Base-Backbone interact. energy: -0.116
local terms energy: -46.542342
where:
bonds (distance) C4'-P energy: -11.873
bonds (distance) P-C4' energy: -12.423
flat angles C4'-P-C4' energy: -9.829
flat angles P-C4'-P energy: -3.763
tors. eta vs tors. theta energy: -8.655
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -171.463767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.463767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.148472 (E_RNA)
where:
Base-Base interactions energy: -107.716
where: short stacking energy: -36.938
Base-Backbone interact. energy: -0.842
local terms energy: -66.590408
where:
bonds (distance) C4'-P energy: -17.738
bonds (distance) P-C4' energy: -10.164
flat angles C4'-P-C4' energy: -13.014
flat angles P-C4'-P energy: -11.942
tors. eta vs tors. theta energy: -13.733
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -103.868337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.868337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.536706 (E_RNA)
where:
Base-Base interactions energy: -66.647
where: short stacking energy: -24.365
Base-Backbone interact. energy: -1.162
local terms energy: -45.727818
where:
bonds (distance) C4'-P energy: -12.036
bonds (distance) P-C4' energy: -8.059
flat angles C4'-P-C4' energy: -12.358
flat angles P-C4'-P energy: -7.888
tors. eta vs tors. theta energy: -5.387
Dist. restrs. and SS energy: 9.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -220.942037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.942037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.304013 (E_RNA)
where:
Base-Base interactions energy: -141.572
where: short stacking energy: -63.085
Base-Backbone interact. energy: -0.453
local terms energy: -81.886313
where:
bonds (distance) C4'-P energy: -18.608
bonds (distance) P-C4' energy: -17.910
flat angles C4'-P-C4' energy: -18.452
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -14.456
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -230.034771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.034771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.228115 (E_RNA)
where:
Base-Base interactions energy: -154.548
where: short stacking energy: -71.859
Base-Backbone interact. energy: -0.474
local terms energy: -75.206277
where:
bonds (distance) C4'-P energy: -14.404
bonds (distance) P-C4' energy: -16.373
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -12.030
tors. eta vs tors. theta energy: -15.384
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -190.820647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.820647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.166514 (E_RNA)
where:
Base-Base interactions energy: -122.918
where: short stacking energy: -39.254
Base-Backbone interact. energy: -0.393
local terms energy: -68.113965
where:
bonds (distance) C4'-P energy: -14.565
bonds (distance) P-C4' energy: -17.785
flat angles C4'-P-C4' energy: -16.116
flat angles P-C4'-P energy: -7.786
tors. eta vs tors. theta energy: -11.862
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -209.034801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.034801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.518431 (E_RNA)
where:
Base-Base interactions energy: -136.065
where: short stacking energy: -54.120
Base-Backbone interact. energy: -0.208
local terms energy: -73.245610
where:
bonds (distance) C4'-P energy: -14.731
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -11.641
flat angles P-C4'-P energy: -10.700
tors. eta vs tors. theta energy: -17.093
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -167.493790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.493790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.294338 (E_RNA)
where:
Base-Base interactions energy: -108.554
where: short stacking energy: -37.057
Base-Backbone interact. energy: -0.777
local terms energy: -60.963439
where:
bonds (distance) C4'-P energy: -10.646
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -16.081
flat angles P-C4'-P energy: -11.836
tors. eta vs tors. theta energy: -6.928
Dist. restrs. and SS energy: 2.801 (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: 193
Temperature: 1.221429
Total energy: -160.813042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.813042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.613675 (E_RNA)
where:
Base-Base interactions energy: -95.121
where: short stacking energy: -37.416
Base-Backbone interact. energy: -0.014
local terms energy: -69.351462
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -14.569
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -9.476
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -169.255183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.255183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.703656 (E_RNA)
where:
Base-Base interactions energy: -109.124
where: short stacking energy: -38.063
Base-Backbone interact. energy: -0.059
local terms energy: -63.065086
where:
bonds (distance) C4'-P energy: -17.913
bonds (distance) P-C4' energy: -15.838
flat angles C4'-P-C4' energy: -14.193
flat angles P-C4'-P energy: -8.629
tors. eta vs tors. theta energy: -6.494
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -98.539383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.539383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.812446 (E_RNA)
where:
Base-Base interactions energy: -60.620
where: short stacking energy: -16.320
Base-Backbone interact. energy: -0.582
local terms energy: -47.610033
where:
bonds (distance) C4'-P energy: -11.627
bonds (distance) P-C4' energy: -18.557
flat angles C4'-P-C4' energy: -7.922
flat angles P-C4'-P energy: -4.989
tors. eta vs tors. theta energy: -4.514
Dist. restrs. and SS energy: 10.273 (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: 3
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -226.081992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.081992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.262008 (E_RNA)
where:
Base-Base interactions energy: -150.726
where: short stacking energy: -60.548
Base-Backbone interact. energy: -0.239
local terms energy: -75.578741
where:
bonds (distance) C4'-P energy: -16.236
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -13.706
flat angles P-C4'-P energy: -9.844
tors. eta vs tors. theta energy: -16.935
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -216.356231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.580498 (E_RNA)
where:
Base-Base interactions energy: -149.569
where: short stacking energy: -60.768
Base-Backbone interact. energy: -0.410
local terms energy: -69.676010
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -13.303
flat angles P-C4'-P energy: -11.626
tors. eta vs tors. theta energy: -13.263
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -214.053431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.053431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.124800 (E_RNA)
where:
Base-Base interactions energy: -138.241
where: short stacking energy: -52.506
Base-Backbone interact. energy: -0.457
local terms energy: -75.427100
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -15.510
flat angles P-C4'-P energy: -11.208
tors. eta vs tors. theta energy: -14.351
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -191.110679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.110679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.438976 (E_RNA)
where:
Base-Base interactions energy: -127.520
where: short stacking energy: -52.735
Base-Backbone interact. energy: -0.145
local terms energy: -64.143902
where:
bonds (distance) C4'-P energy: -12.568
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -16.233
flat angles P-C4'-P energy: -11.065
tors. eta vs tors. theta energy: -10.048
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -175.526089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.526089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.263822 (E_RNA)
where:
Base-Base interactions energy: -107.820
where: short stacking energy: -46.061
Base-Backbone interact. energy: -0.104
local terms energy: -74.339302
where:
bonds (distance) C4'-P energy: -17.427
bonds (distance) P-C4' energy: -15.751
flat angles C4'-P-C4' energy: -14.428
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -15.348
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -153.770851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.770851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.409520 (E_RNA)
where:
Base-Base interactions energy: -109.148
where: short stacking energy: -35.808
Base-Backbone interact. energy: -0.396
local terms energy: -44.866363
where:
bonds (distance) C4'-P energy: -12.654
bonds (distance) P-C4' energy: -14.335
flat angles C4'-P-C4' energy: -4.939
flat angles P-C4'-P energy: -6.480
tors. eta vs tors. theta energy: -6.459
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -156.701423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.701423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.126993 (E_RNA)
where:
Base-Base interactions energy: -118.662
where: short stacking energy: -44.509
Base-Backbone interact. energy: -0.266
local terms energy: -38.199012
where:
bonds (distance) C4'-P energy: -10.874
bonds (distance) P-C4' energy: -9.732
flat angles C4'-P-C4' energy: -5.414
flat angles P-C4'-P energy: -4.996
tors. eta vs tors. theta energy: -7.183
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -124.573236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.573236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.998433 (E_RNA)
where:
Base-Base interactions energy: -77.154
where: short stacking energy: -30.946
Base-Backbone interact. energy: -0.636
local terms energy: -52.208067
where:
bonds (distance) C4'-P energy: -12.980
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -12.203
flat angles P-C4'-P energy: -9.986
tors. eta vs tors. theta energy: -2.173
Dist. restrs. and SS energy: 5.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -222.061082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.061082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.673930 (E_RNA)
where:
Base-Base interactions energy: -141.187
where: short stacking energy: -62.939
Base-Backbone interact. energy: -0.171
local terms energy: -82.170804
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -18.680
flat angles P-C4'-P energy: -9.956
tors. eta vs tors. theta energy: -18.654
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -226.123678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.123678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.417416 (E_RNA)
where:
Base-Base interactions energy: -142.735
where: short stacking energy: -60.601
Base-Backbone interact. energy: 0.410
local terms energy: -84.092217
where:
bonds (distance) C4'-P energy: -17.270
bonds (distance) P-C4' energy: -18.233
flat angles C4'-P-C4' energy: -16.136
flat angles P-C4'-P energy: -12.612
tors. eta vs tors. theta energy: -19.841
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -202.959632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.959632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.576457 (E_RNA)
where:
Base-Base interactions energy: -135.372
where: short stacking energy: -53.203
Base-Backbone interact. energy: -0.295
local terms energy: -71.216708
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -16.162
flat angles C4'-P-C4' energy: -11.407
flat angles P-C4'-P energy: -8.393
tors. eta vs tors. theta energy: -15.939
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -194.800937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.800937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.966202 (E_RNA)
where:
Base-Base interactions energy: -130.991
where: short stacking energy: -46.731
Base-Backbone interact. energy: -0.659
local terms energy: -66.364044
where:
bonds (distance) C4'-P energy: -16.611
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -9.665
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -11.207
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.047 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -170.269424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.269424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.892161 (E_RNA)
where:
Base-Base interactions energy: -109.684
where: short stacking energy: -44.167
Base-Backbone interact. energy: -0.062
local terms energy: -67.145653
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -18.138
flat angles C4'-P-C4' energy: -16.323
flat angles P-C4'-P energy: -4.914
tors. eta vs tors. theta energy: -13.748
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -183.863949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.863949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.782604 (E_RNA)
where:
Base-Base interactions energy: -123.661
where: short stacking energy: -45.031
Base-Backbone interact. energy: 1.015
local terms energy: -62.807429
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -13.465
flat angles C4'-P-C4' energy: -13.075
flat angles P-C4'-P energy: -11.707
tors. eta vs tors. theta energy: -8.504
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -136.127151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.127151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.144270 (E_RNA)
where:
Base-Base interactions energy: -86.108
where: short stacking energy: -27.089
Base-Backbone interact. energy: -0.373
local terms energy: -51.662910
where:
bonds (distance) C4'-P energy: -13.448
bonds (distance) P-C4' energy: -17.039
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -3.272
tors. eta vs tors. theta energy: -3.156
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -122.665043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.665043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.380701 (E_RNA)
where:
Base-Base interactions energy: -62.786
where: short stacking energy: -31.392
Base-Backbone interact. energy: -0.393
local terms energy: -64.010438
where:
bonds (distance) C4'-P energy: -15.975
bonds (distance) P-C4' energy: -16.393
flat angles C4'-P-C4' energy: -11.243
flat angles P-C4'-P energy: -11.278
tors. eta vs tors. theta energy: -9.122
Dist. restrs. and SS energy: 3.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -219.835690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.835690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.939134 (E_RNA)
where:
Base-Base interactions energy: -142.513
where: short stacking energy: -59.749
Base-Backbone interact. energy: 1.315
local terms energy: -78.740832
where:
bonds (distance) C4'-P energy: -14.771
bonds (distance) P-C4' energy: -13.581
flat angles C4'-P-C4' energy: -19.973
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -17.486
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: 3
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -219.283031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.283031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.383876 (E_RNA)
where:
Base-Base interactions energy: -144.704
where: short stacking energy: -64.558
Base-Backbone interact. energy: -0.092
local terms energy: -74.587443
where:
bonds (distance) C4'-P energy: -14.530
bonds (distance) P-C4' energy: -18.270
flat angles C4'-P-C4' energy: -16.116
flat angles P-C4'-P energy: -9.569
tors. eta vs tors. theta energy: -16.103
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: 3, replica: 5
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -213.227987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.227987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.495764 (E_RNA)
where:
Base-Base interactions energy: -141.153
where: short stacking energy: -59.889
Base-Backbone interact. energy: -0.321
local terms energy: -72.561928
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -14.570
flat angles C4'-P-C4' energy: -15.304
flat angles P-C4'-P energy: -12.000
tors. eta vs tors. theta energy: -14.216
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -196.488816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.488816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.601678 (E_RNA)
where:
Base-Base interactions energy: -119.788
where: short stacking energy: -44.407
Base-Backbone interact. energy: -0.611
local terms energy: -76.203022
where:
bonds (distance) C4'-P energy: -19.361
bonds (distance) P-C4' energy: -15.115
flat angles C4'-P-C4' energy: -16.395
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -13.471
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -193.381496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.381496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.635447 (E_RNA)
where:
Base-Base interactions energy: -126.831
where: short stacking energy: -52.270
Base-Backbone interact. energy: -0.086
local terms energy: -68.416975
where:
bonds (distance) C4'-P energy: -12.001
bonds (distance) P-C4' energy: -16.480
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -11.490
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -185.457354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.457354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.621119 (E_RNA)
where:
Base-Base interactions energy: -125.739
where: short stacking energy: -53.237
Base-Backbone interact. energy: -0.050
local terms energy: -63.832337
where:
bonds (distance) C4'-P energy: -12.642
bonds (distance) P-C4' energy: -11.564
flat angles C4'-P-C4' energy: -15.734
flat angles P-C4'-P energy: -8.086
tors. eta vs tors. theta energy: -15.805
Dist. restrs. and SS energy: 4.164 (S_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: -162.016867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.016867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.355638 (E_RNA)
where:
Base-Base interactions energy: -106.987
where: short stacking energy: -45.206
Base-Backbone interact. energy: -0.179
local terms energy: -56.189353
where:
bonds (distance) C4'-P energy: -11.442
bonds (distance) P-C4' energy: -15.371
flat angles C4'-P-C4' energy: -13.591
flat angles P-C4'-P energy: -9.619
tors. eta vs tors. theta energy: -6.167
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -140.635853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.635853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.705468 (E_RNA)
where:
Base-Base interactions energy: -80.401
where: short stacking energy: -26.649
Base-Backbone interact. energy: -0.521
local terms energy: -62.783453
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -16.825
flat angles C4'-P-C4' energy: -14.813
flat angles P-C4'-P energy: -9.054
tors. eta vs tors. theta energy: -8.961
Dist. restrs. and SS energy: 3.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -212.302401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.302401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.501289 (E_RNA)
where:
Base-Base interactions energy: -137.789
where: short stacking energy: -52.701
Base-Backbone interact. energy: -0.288
local terms energy: -74.424644
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -15.582
flat angles P-C4'-P energy: -13.792
tors. eta vs tors. theta energy: -13.702
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -224.309687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.309687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.526814 (E_RNA)
where:
Base-Base interactions energy: -146.621
where: short stacking energy: -65.619
Base-Backbone interact. energy: 1.763
local terms energy: -80.930842
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -16.487
flat angles C4'-P-C4' energy: -17.412
flat angles P-C4'-P energy: -15.418
tors. eta vs tors. theta energy: -15.478
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -211.244930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.244930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.274849 (E_RNA)
where:
Base-Base interactions energy: -133.616
where: short stacking energy: -52.204
Base-Backbone interact. energy: -0.047
local terms energy: -79.568523
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -19.526
flat angles C4'-P-C4' energy: -15.609
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -16.914
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -181.952229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.952229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.529651 (E_RNA)
where:
Base-Base interactions energy: -122.333
where: short stacking energy: -47.900
Base-Backbone interact. energy: -0.193
local terms energy: -62.109000
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -15.405
flat angles P-C4'-P energy: -6.812
tors. eta vs tors. theta energy: -7.881
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 197
Temperature: 1.157143
Total energy: -207.625906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.625906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.887335 (E_RNA)
where:
Base-Base interactions energy: -132.331
where: short stacking energy: -53.114
Base-Backbone interact. energy: -1.731
local terms energy: -73.825337
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -11.446
tors. eta vs tors. theta energy: -13.335
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: 197
Temperature: 1.221429
Total energy: -172.543748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.543748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.264068 (E_RNA)
where:
Base-Base interactions energy: -115.748
where: short stacking energy: -48.786
Base-Backbone interact. energy: -0.324
local terms energy: -61.509319
where:
bonds (distance) C4'-P energy: -9.925
bonds (distance) P-C4' energy: -12.943
flat angles C4'-P-C4' energy: -13.486
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: -15.618
Dist. restrs. and SS energy: 4.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -137.356558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.356558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.839576 (E_RNA)
where:
Base-Base interactions energy: -96.421
where: short stacking energy: -30.906
Base-Backbone interact. energy: -0.356
local terms energy: -42.062605
where:
bonds (distance) C4'-P energy: -9.879
bonds (distance) P-C4' energy: -9.608
flat angles C4'-P-C4' energy: -8.279
flat angles P-C4'-P energy: -12.897
tors. eta vs tors. theta energy: -1.400
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -91.403254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.403254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.431231 (E_RNA)
where:
Base-Base interactions energy: -52.238
where: short stacking energy: -18.638
Base-Backbone interact. energy: 0.049
local terms energy: -50.242194
where:
bonds (distance) C4'-P energy: -12.560
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -9.259
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: 0.679
Dist. restrs. and SS energy: 11.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -218.867348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.867348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.149472 (E_RNA)
where:
Base-Base interactions energy: -146.718
where: short stacking energy: -62.228
Base-Backbone interact. energy: -0.519
local terms energy: -73.448568
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -14.293
tors. eta vs tors. theta energy: -10.853
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -215.813836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.813836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.647038 (E_RNA)
where:
Base-Base interactions energy: -138.751
where: short stacking energy: -55.245
Base-Backbone interact. energy: -0.499
local terms energy: -77.397390
where:
bonds (distance) C4'-P energy: -18.915
bonds (distance) P-C4' energy: -14.128
flat angles C4'-P-C4' energy: -14.781
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -18.929
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: 3, replica: 3
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -201.413041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.413041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.622133 (E_RNA)
where:
Base-Base interactions energy: -135.654
where: short stacking energy: -59.507
Base-Backbone interact. energy: 0.233
local terms energy: -68.865810
where:
bonds (distance) C4'-P energy: -16.098
bonds (distance) P-C4' energy: -14.764
flat angles C4'-P-C4' energy: -15.158
flat angles P-C4'-P energy: -10.906
tors. eta vs tors. theta energy: -11.940
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -184.616039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.616039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.617237 (E_RNA)
where:
Base-Base interactions energy: -123.798
where: short stacking energy: -46.454
Base-Backbone interact. energy: -0.308
local terms energy: -61.510884
where:
bonds (distance) C4'-P energy: -12.919
bonds (distance) P-C4' energy: -15.321
flat angles C4'-P-C4' energy: -13.222
flat angles P-C4'-P energy: -12.780
tors. eta vs tors. theta energy: -7.268
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -196.292723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.292723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.910070 (E_RNA)
where:
Base-Base interactions energy: -128.516
where: short stacking energy: -43.025
Base-Backbone interact. energy: -0.422
local terms energy: -68.568992
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -18.801
flat angles C4'-P-C4' energy: -16.800
flat angles P-C4'-P energy: -4.418
tors. eta vs tors. theta energy: -13.466
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -164.535992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.535992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.340309 (E_RNA)
where:
Base-Base interactions energy: -103.584
where: short stacking energy: -42.974
Base-Backbone interact. energy: 0.168
local terms energy: -64.924258
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -11.562
flat angles P-C4'-P energy: -10.573
tors. eta vs tors. theta energy: -11.588
Dist. restrs. and SS energy: 3.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -121.004787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.004787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.352990 (E_RNA)
where:
Base-Base interactions energy: -76.203
where: short stacking energy: -24.415
Base-Backbone interact. energy: -0.463
local terms energy: -50.686807
where:
bonds (distance) C4'-P energy: -11.706
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -14.111
flat angles P-C4'-P energy: -5.315
tors. eta vs tors. theta energy: -2.339
Dist. restrs. and SS energy: 6.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -146.525878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.525878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.605100 (E_RNA)
where:
Base-Base interactions energy: -92.049
where: short stacking energy: -36.487
Base-Backbone interact. energy: -0.333
local terms energy: -55.723904
where:
bonds (distance) C4'-P energy: -11.467
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -13.086
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -5.392
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -213.001012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.001012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.129362 (E_RNA)
where:
Base-Base interactions energy: -141.430
where: short stacking energy: -57.599
Base-Backbone interact. energy: -1.056
local terms energy: -71.627698
where:
bonds (distance) C4'-P energy: -15.799
bonds (distance) P-C4' energy: -17.876
flat angles C4'-P-C4' energy: -12.337
flat angles P-C4'-P energy: -14.349
tors. eta vs tors. theta energy: -11.267
Dist. restrs. and SS energy: 0.128 (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: 7
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -202.406289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.406289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.554677 (E_RNA)
where:
Base-Base interactions energy: -136.959
where: short stacking energy: -54.257
Base-Backbone interact. energy: -0.317
local terms energy: -65.278543
where:
bonds (distance) C4'-P energy: -11.619
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -14.016
flat angles P-C4'-P energy: -4.515
tors. eta vs tors. theta energy: -16.519
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: 3
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -207.788917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.788917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.484846 (E_RNA)
where:
Base-Base interactions energy: -130.081
where: short stacking energy: -59.120
Base-Backbone interact. energy: -0.244
local terms energy: -79.838255
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -17.057
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -10.405
tors. eta vs tors. theta energy: -15.846
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -195.010223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.010223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.453808 (E_RNA)
where:
Base-Base interactions energy: -122.747
where: short stacking energy: -41.381
Base-Backbone interact. energy: -0.935
local terms energy: -71.771925
where:
bonds (distance) C4'-P energy: -14.798
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -13.918
flat angles P-C4'-P energy: -13.796
tors. eta vs tors. theta energy: -10.901
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: 8
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -179.766873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.766873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.306373 (E_RNA)
where:
Base-Base interactions energy: -123.064
where: short stacking energy: -44.643
Base-Backbone interact. energy: 0.556
local terms energy: -60.361983
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -12.807
flat angles C4'-P-C4' energy: -16.277
flat angles P-C4'-P energy: -11.055
tors. eta vs tors. theta energy: -6.443
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -177.756214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.756214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.918170 (E_RNA)
where:
Base-Base interactions energy: -120.364
where: short stacking energy: -48.463
Base-Backbone interact. energy: -0.959
local terms energy: -60.595796
where:
bonds (distance) C4'-P energy: -16.431
bonds (distance) P-C4' energy: -9.896
flat angles C4'-P-C4' energy: -14.289
flat angles P-C4'-P energy: -7.540
tors. eta vs tors. theta energy: -12.440
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: 7, replica: 6
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -132.525648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.525648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.611916 (E_RNA)
where:
Base-Base interactions energy: -85.439
where: short stacking energy: -33.541
Base-Backbone interact. energy: -1.096
local terms energy: -55.076431
where:
bonds (distance) C4'-P energy: -16.145
bonds (distance) P-C4' energy: -14.456
flat angles C4'-P-C4' energy: -11.120
flat angles P-C4'-P energy: -3.310
tors. eta vs tors. theta energy: -10.046
Dist. restrs. and SS energy: 9.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -131.922832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.922832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.880366 (E_RNA)
where:
Base-Base interactions energy: -96.704
where: short stacking energy: -30.942
Base-Backbone interact. energy: -0.277
local terms energy: -41.600954
where:
bonds (distance) C4'-P energy: -13.072
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -7.600
flat angles P-C4'-P energy: 1.217
tors. eta vs tors. theta energy: -4.217
Dist. restrs. and SS energy: 5.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -220.297841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.297841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.387020 (E_RNA)
where:
Base-Base interactions energy: -147.528
where: short stacking energy: -59.068
Base-Backbone interact. energy: 2.365
local terms energy: -75.223225
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -15.956
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -13.127
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -206.250748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.250748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.488002 (E_RNA)
where:
Base-Base interactions energy: -138.792
where: short stacking energy: -54.312
Base-Backbone interact. energy: -0.404
local terms energy: -67.407272
where:
bonds (distance) C4'-P energy: -11.566
bonds (distance) P-C4' energy: -16.335
flat angles C4'-P-C4' energy: -16.100
flat angles P-C4'-P energy: -11.005
tors. eta vs tors. theta energy: -12.402
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -196.439188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.439188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.351809 (E_RNA)
where:
Base-Base interactions energy: -129.907
where: short stacking energy: -58.860
Base-Backbone interact. energy: -0.203
local terms energy: -70.916792
where:
bonds (distance) C4'-P energy: -15.703
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -14.940
flat angles P-C4'-P energy: -9.810
tors. eta vs tors. theta energy: -12.959
Dist. restrs. and SS energy: 3.913 (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: 4
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -201.186898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.186898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.279678 (E_RNA)
where:
Base-Base interactions energy: -132.512
where: short stacking energy: -54.844
Base-Backbone interact. energy: -0.940
local terms energy: -67.826922
where:
bonds (distance) C4'-P energy: -12.696
bonds (distance) P-C4' energy: -15.594
flat angles C4'-P-C4' energy: -11.782
flat angles P-C4'-P energy: -11.494
tors. eta vs tors. theta energy: -16.262
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: 200
Temperature: 1.157143
Total energy: -190.639940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.639940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.840591 (E_RNA)
where:
Base-Base interactions energy: -118.177
where: short stacking energy: -52.062
Base-Backbone interact. energy: -0.538
local terms energy: -75.125896
where:
bonds (distance) C4'-P energy: -14.880
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -17.336
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -11.141
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -180.525387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.525387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.787057 (E_RNA)
where:
Base-Base interactions energy: -121.430
where: short stacking energy: -46.921
Base-Backbone interact. energy: -0.146
local terms energy: -59.211221
where:
bonds (distance) C4'-P energy: -11.345
bonds (distance) P-C4' energy: -15.555
flat angles C4'-P-C4' energy: -13.584
flat angles P-C4'-P energy: -12.870
tors. eta vs tors. theta energy: -5.858
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: 1
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -131.152889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.152889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.422939 (E_RNA)
where:
Base-Base interactions energy: -91.110
where: short stacking energy: -30.988
Base-Backbone interact. energy: -0.388
local terms energy: -41.925304
where:
bonds (distance) C4'-P energy: -13.493
bonds (distance) P-C4' energy: -7.654
flat angles C4'-P-C4' energy: -8.550
flat angles P-C4'-P energy: -1.160
tors. eta vs tors. theta energy: -11.068
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -67.795602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.795602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.953811 (E_RNA)
where:
Base-Base interactions energy: -32.107
where: short stacking energy: -12.450
Base-Backbone interact. energy: 0.127
local terms energy: -51.120395
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -5.795
flat angles P-C4'-P energy: -15.456
tors. eta vs tors. theta energy: 3.824
Dist. restrs. and SS energy: 15.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -225.854570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.854570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.164155 (E_RNA)
where:
Base-Base interactions energy: -141.948
where: short stacking energy: -52.121
Base-Backbone interact. energy: -0.109
local terms energy: -84.107381
where:
bonds (distance) C4'-P energy: -18.139
bonds (distance) P-C4' energy: -18.272
flat angles C4'-P-C4' energy: -17.239
flat angles P-C4'-P energy: -15.570
tors. eta vs tors. theta energy: -14.888
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: 5
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -207.966162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.966162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.122557 (E_RNA)
where:
Base-Base interactions energy: -141.564
where: short stacking energy: -61.912
Base-Backbone interact. energy: -0.327
local terms energy: -67.194014
where:
bonds (distance) C4'-P energy: -13.216
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -8.686
tors. eta vs tors. theta energy: -14.820
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -206.282685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.282685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.725541 (E_RNA)
where:
Base-Base interactions energy: -134.590
where: short stacking energy: -56.651
Base-Backbone interact. energy: -0.231
local terms energy: -71.904790
where:
bonds (distance) C4'-P energy: -14.278
bonds (distance) P-C4' energy: -17.462
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -14.697
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -190.391276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.391276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.039236 (E_RNA)
where:
Base-Base interactions energy: -137.402
where: short stacking energy: -53.180
Base-Backbone interact. energy: -0.572
local terms energy: -54.566877
where:
bonds (distance) C4'-P energy: -14.237
bonds (distance) P-C4' energy: -9.496
flat angles C4'-P-C4' energy: -5.233
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -12.490
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -188.439296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.439296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.362288 (E_RNA)
where:
Base-Base interactions energy: -121.230
where: short stacking energy: -50.177
Base-Backbone interact. energy: -0.232
local terms energy: -69.899306
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -10.485
flat angles C4'-P-C4' energy: -17.546
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -12.158
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -167.619139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.619139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.290956 (E_RNA)
where:
Base-Base interactions energy: -114.464
where: short stacking energy: -46.662
Base-Backbone interact. energy: -0.615
local terms energy: -56.067108
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -14.196
flat angles C4'-P-C4' energy: -7.064
flat angles P-C4'-P energy: -10.721
tors. eta vs tors. theta energy: -10.380
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -164.038535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.038535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.930531 (E_RNA)
where:
Base-Base interactions energy: -106.903
where: short stacking energy: -35.561
Base-Backbone interact. energy: -0.642
local terms energy: -59.507397
where:
bonds (distance) C4'-P energy: -15.327
bonds (distance) P-C4' energy: -16.877
flat angles C4'-P-C4' energy: -8.116
flat angles P-C4'-P energy: -7.995
tors. eta vs tors. theta energy: -11.192
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -92.860710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.860710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.420874 (E_RNA)
where:
Base-Base interactions energy: -59.447
where: short stacking energy: -23.669
Base-Backbone interact. energy: 1.319
local terms energy: -49.292460
where:
bonds (distance) C4'-P energy: -11.900
bonds (distance) P-C4' energy: -10.049
flat angles C4'-P-C4' energy: -13.940
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -0.474
Dist. restrs. and SS energy: 14.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -215.043783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.043783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.156264 (E_RNA)
where:
Base-Base interactions energy: -140.897
where: short stacking energy: -58.901
Base-Backbone interact. energy: 1.487
local terms energy: -75.982763
where:
bonds (distance) C4'-P energy: -17.398
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -13.184
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -222.318989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.318989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.919881 (E_RNA)
where:
Base-Base interactions energy: -149.506
where: short stacking energy: -56.606
Base-Backbone interact. energy: -0.243
local terms energy: -74.069077
where:
bonds (distance) C4'-P energy: -13.078
bonds (distance) P-C4' energy: -15.215
flat angles C4'-P-C4' energy: -18.594
flat angles P-C4'-P energy: -12.983
tors. eta vs tors. theta energy: -14.200
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -209.004641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.004641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.164217 (E_RNA)
where:
Base-Base interactions energy: -136.728
where: short stacking energy: -54.024
Base-Backbone interact. energy: -0.384
local terms energy: -72.051454
where:
bonds (distance) C4'-P energy: -8.941
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -20.872
flat angles P-C4'-P energy: -10.171
tors. eta vs tors. theta energy: -14.358
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: 202
Temperature: 1.092857
Total energy: -191.150369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.150369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.241581 (E_RNA)
where:
Base-Base interactions energy: -123.472
where: short stacking energy: -46.115
Base-Backbone interact. energy: -0.412
local terms energy: -69.357856
where:
bonds (distance) C4'-P energy: -15.230
bonds (distance) P-C4' energy: -15.064
flat angles C4'-P-C4' energy: -18.383
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -12.039
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -169.203363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.203363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.369250 (E_RNA)
where:
Base-Base interactions energy: -116.224
where: short stacking energy: -42.063
Base-Backbone interact. energy: -0.964
local terms energy: -55.181237
where:
bonds (distance) C4'-P energy: -11.556
bonds (distance) P-C4' energy: -11.416
flat angles C4'-P-C4' energy: -14.676
flat angles P-C4'-P energy: -7.911
tors. eta vs tors. theta energy: -9.623
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -156.932472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.932472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.039383 (E_RNA)
where:
Base-Base interactions energy: -104.124
where: short stacking energy: -46.277
Base-Backbone interact. energy: -0.382
local terms energy: -57.532873
where:
bonds (distance) C4'-P energy: -7.201
bonds (distance) P-C4' energy: -13.852
flat angles C4'-P-C4' energy: -13.221
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -9.559
Dist. restrs. and SS energy: 5.107 (S_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: 202
Temperature: 1.285714
Total energy: -184.872877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.872877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.861218 (E_RNA)
where:
Base-Base interactions energy: -118.009
where: short stacking energy: -43.308
Base-Backbone interact. energy: -0.387
local terms energy: -68.428040
where:
bonds (distance) C4'-P energy: -16.236
bonds (distance) P-C4' energy: -18.304
flat angles C4'-P-C4' energy: -13.459
flat angles P-C4'-P energy: -4.126
tors. eta vs tors. theta energy: -16.303
Dist. restrs. and SS energy: 0.988 (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: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -87.737239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.737239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.461164 (E_RNA)
where:
Base-Base interactions energy: -44.716
where: short stacking energy: -14.939
Base-Backbone interact. energy: -0.051
local terms energy: -53.694118
where:
bonds (distance) C4'-P energy: -14.285
bonds (distance) P-C4' energy: -11.443
flat angles C4'-P-C4' energy: -14.759
flat angles P-C4'-P energy: -8.915
tors. eta vs tors. theta energy: -4.292
Dist. restrs. and SS energy: 10.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -220.646429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.646429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.071559 (E_RNA)
where:
Base-Base interactions energy: -139.591
where: short stacking energy: -56.041
Base-Backbone interact. energy: -0.411
local terms energy: -81.720080
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -18.523
flat angles C4'-P-C4' energy: -18.061
flat angles P-C4'-P energy: -10.538
tors. eta vs tors. theta energy: -16.806
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -212.260461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.260461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.535106 (E_RNA)
where:
Base-Base interactions energy: -137.252
where: short stacking energy: -56.324
Base-Backbone interact. energy: -0.297
local terms energy: -74.986576
where:
bonds (distance) C4'-P energy: -14.003
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -10.220
tors. eta vs tors. theta energy: -14.709
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -208.175295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.175295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.319012 (E_RNA)
where:
Base-Base interactions energy: -141.377
where: short stacking energy: -54.960
Base-Backbone interact. energy: -0.141
local terms energy: -68.522495
where:
bonds (distance) C4'-P energy: -14.007
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -12.837
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -13.737
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -190.964682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.964682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.289781 (E_RNA)
where:
Base-Base interactions energy: -123.680
where: short stacking energy: -50.763
Base-Backbone interact. energy: -0.322
local terms energy: -67.287815
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -8.440
flat angles C4'-P-C4' energy: -14.521
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -13.855
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -166.146474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.146474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.809029 (E_RNA)
where:
Base-Base interactions energy: -107.647
where: short stacking energy: -31.392
Base-Backbone interact. energy: -0.794
local terms energy: -58.368092
where:
bonds (distance) C4'-P energy: -8.151
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -12.169
flat angles P-C4'-P energy: -10.387
tors. eta vs tors. theta energy: -9.012
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: 6, replica: 8
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -197.854631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.854631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.971079 (E_RNA)
where:
Base-Base interactions energy: -125.897
where: short stacking energy: -51.928
Base-Backbone interact. energy: -0.759
local terms energy: -73.869277
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -10.962
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -14.095
tors. eta vs tors. theta energy: -18.475
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -142.867733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.867733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.817816 (E_RNA)
where:
Base-Base interactions energy: -93.846
where: short stacking energy: -30.540
Base-Backbone interact. energy: 0.146
local terms energy: -53.736883
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -16.600
flat angles C4'-P-C4' energy: -13.924
flat angles P-C4'-P energy: -6.825
tors. eta vs tors. theta energy: -4.468
Dist. restrs. and SS energy: 3.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -73.155800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.155800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.347018 (E_RNA)
where:
Base-Base interactions energy: -43.877
where: short stacking energy: -8.209
Base-Backbone interact. energy: 0.003
local terms energy: -40.473015
where:
bonds (distance) C4'-P energy: -13.444
bonds (distance) P-C4' energy: -17.308
flat angles C4'-P-C4' energy: -16.648
flat angles P-C4'-P energy: 1.056
tors. eta vs tors. theta energy: 5.872
Dist. restrs. and SS energy: 11.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -222.176639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.176639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.292265 (E_RNA)
where:
Base-Base interactions energy: -149.507
where: short stacking energy: -66.687
Base-Backbone interact. energy: -0.427
local terms energy: -72.432230
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -17.275
flat angles P-C4'-P energy: -7.178
tors. eta vs tors. theta energy: -14.954
Dist. restrs. and SS energy: 0.116 (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: 3
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -215.427263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.427263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.464554 (E_RNA)
where:
Base-Base interactions energy: -144.485
where: short stacking energy: -55.386
Base-Backbone interact. energy: -0.386
local terms energy: -70.593587
where:
bonds (distance) C4'-P energy: -13.080
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -17.225
flat angles P-C4'-P energy: -6.586
tors. eta vs tors. theta energy: -12.819
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -208.146525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.146525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.451384 (E_RNA)
where:
Base-Base interactions energy: -129.844
where: short stacking energy: -47.331
Base-Backbone interact. energy: 0.400
local terms energy: -79.859487
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -17.935
flat angles C4'-P-C4' energy: -13.084
flat angles P-C4'-P energy: -12.586
tors. eta vs tors. theta energy: -18.943
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -210.159360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.159360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.170016 (E_RNA)
where:
Base-Base interactions energy: -139.679
where: short stacking energy: -49.346
Base-Backbone interact. energy: -0.541
local terms energy: -70.374962
where:
bonds (distance) C4'-P energy: -13.003
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -16.549
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -12.887
Dist. restrs. and SS energy: 0.011 (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: 8
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -197.443577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.443577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.291198 (E_RNA)
where:
Base-Base interactions energy: -128.494
where: short stacking energy: -59.137
Base-Backbone interact. energy: -0.134
local terms energy: -71.993332
where:
bonds (distance) C4'-P energy: -13.383
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -16.478
flat angles P-C4'-P energy: -10.616
tors. eta vs tors. theta energy: -15.361
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -172.387084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.387084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.614594 (E_RNA)
where:
Base-Base interactions energy: -114.632
where: short stacking energy: -43.291
Base-Backbone interact. energy: -0.770
local terms energy: -58.212532
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -15.527
flat angles C4'-P-C4' energy: -6.407
flat angles P-C4'-P energy: -8.310
tors. eta vs tors. theta energy: -9.796
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -147.955543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.955543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.010594 (E_RNA)
where:
Base-Base interactions energy: -93.745
where: short stacking energy: -40.052
Base-Backbone interact. energy: -0.084
local terms energy: -57.182011
where:
bonds (distance) C4'-P energy: -10.147
bonds (distance) P-C4' energy: -16.872
flat angles C4'-P-C4' energy: -13.144
flat angles P-C4'-P energy: -8.969
tors. eta vs tors. theta energy: -8.049
Dist. restrs. and SS energy: 3.055 (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: 204
Temperature: 1.350000
Total energy: -95.552273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.552273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.609471 (E_RNA)
where:
Base-Base interactions energy: -65.108
where: short stacking energy: -19.077
Base-Backbone interact. energy: -0.995
local terms energy: -41.506053
where:
bonds (distance) C4'-P energy: -6.904
bonds (distance) P-C4' energy: -17.879
flat angles C4'-P-C4' energy: -8.438
flat angles P-C4'-P energy: -8.832
tors. eta vs tors. theta energy: 0.547
Dist. restrs. and SS energy: 12.057 (S_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: 205
Temperature: 0.900000
Total energy: -231.867567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.867567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.945325 (E_RNA)
where:
Base-Base interactions energy: -150.947
where: short stacking energy: -64.180
Base-Backbone interact. energy: -0.185
local terms energy: -81.175830
where:
bonds (distance) C4'-P energy: -13.614
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -19.612
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -14.917
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -211.721484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.721484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.524693 (E_RNA)
where:
Base-Base interactions energy: -139.942
where: short stacking energy: -54.420
Base-Backbone interact. energy: -0.140
local terms energy: -72.442177
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -14.494
flat angles C4'-P-C4' energy: -13.267
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -16.994
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: 205
Temperature: 1.028571
Total energy: -217.532438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.532438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.868095 (E_RNA)
where:
Base-Base interactions energy: -137.049
where: short stacking energy: -53.491
Base-Backbone interact. energy: 0.562
local terms energy: -81.521952
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -15.023
flat angles P-C4'-P energy: -14.955
tors. eta vs tors. theta energy: -14.244
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -202.738450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.738450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.922794 (E_RNA)
where:
Base-Base interactions energy: -132.380
where: short stacking energy: -53.878
Base-Backbone interact. energy: -0.428
local terms energy: -70.114692
where:
bonds (distance) C4'-P energy: -13.418
bonds (distance) P-C4' energy: -15.107
flat angles C4'-P-C4' energy: -18.274
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: -14.705
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -198.760830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.760830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.519385 (E_RNA)
where:
Base-Base interactions energy: -124.686
where: short stacking energy: -49.339
Base-Backbone interact. energy: -0.278
local terms energy: -75.393191
where:
bonds (distance) C4'-P energy: -16.161
bonds (distance) P-C4' energy: -17.056
flat angles C4'-P-C4' energy: -17.477
flat angles P-C4'-P energy: -8.441
tors. eta vs tors. theta energy: -16.257
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -153.568879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.568879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.995667 (E_RNA)
where:
Base-Base interactions energy: -100.099
where: short stacking energy: -39.855
Base-Backbone interact. energy: -0.111
local terms energy: -57.784954
where:
bonds (distance) C4'-P energy: -8.690
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -14.716
flat angles P-C4'-P energy: -5.850
tors. eta vs tors. theta energy: -8.567
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -168.048307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.048307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.172098 (E_RNA)
where:
Base-Base interactions energy: -115.988
where: short stacking energy: -35.747
Base-Backbone interact. energy: -0.385
local terms energy: -51.799099
where:
bonds (distance) C4'-P energy: -7.115
bonds (distance) P-C4' energy: -12.812
flat angles C4'-P-C4' energy: -12.483
flat angles P-C4'-P energy: -10.096
tors. eta vs tors. theta energy: -9.294
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: 8, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -110.063994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.063994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.613995 (E_RNA)
where:
Base-Base interactions energy: -69.326
where: short stacking energy: -15.715
Base-Backbone interact. energy: -0.587
local terms energy: -48.700949
where:
bonds (distance) C4'-P energy: -7.736
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -13.793
flat angles P-C4'-P energy: -6.165
tors. eta vs tors. theta energy: -2.134
Dist. restrs. and SS energy: 8.550 (S_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: 206
Temperature: 0.900000
Total energy: -226.683230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.683230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.262709 (E_RNA)
where:
Base-Base interactions energy: -143.105
where: short stacking energy: -59.071
Base-Backbone interact. energy: -0.503
local terms energy: -84.188952
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -19.020
flat angles C4'-P-C4' energy: -11.869
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -19.318
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -215.081941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.081941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.328290 (E_RNA)
where:
Base-Base interactions energy: -144.605
where: short stacking energy: -58.078
Base-Backbone interact. energy: -0.409
local terms energy: -70.314586
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -16.741
flat angles C4'-P-C4' energy: -13.893
flat angles P-C4'-P energy: -8.149
tors. eta vs tors. theta energy: -16.364
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -206.675898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.675898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.826905 (E_RNA)
where:
Base-Base interactions energy: -137.853
where: short stacking energy: -53.319
Base-Backbone interact. energy: -0.629
local terms energy: -68.345072
where:
bonds (distance) C4'-P energy: -18.773
bonds (distance) P-C4' energy: -12.314
flat angles C4'-P-C4' energy: -12.970
flat angles P-C4'-P energy: -10.822
tors. eta vs tors. theta energy: -13.466
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: 7
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -204.160922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.160922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.372626 (E_RNA)
where:
Base-Base interactions energy: -133.336
where: short stacking energy: -53.689
Base-Backbone interact. energy: -0.358
local terms energy: -71.642114
where:
bonds (distance) C4'-P energy: -14.540
bonds (distance) P-C4' energy: -14.392
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -9.698
tors. eta vs tors. theta energy: -17.352
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -210.368627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.368627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.824224 (E_RNA)
where:
Base-Base interactions energy: -135.326
where: short stacking energy: -54.670
Base-Backbone interact. energy: -0.281
local terms energy: -75.446417
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -15.495
flat angles C4'-P-C4' energy: -14.477
flat angles P-C4'-P energy: -9.879
tors. eta vs tors. theta energy: -17.936
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -156.551235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.551235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.616295 (E_RNA)
where:
Base-Base interactions energy: -106.610
where: short stacking energy: -47.893
Base-Backbone interact. energy: -0.146
local terms energy: -56.860793
where:
bonds (distance) C4'-P energy: -11.763
bonds (distance) P-C4' energy: -14.726
flat angles C4'-P-C4' energy: -9.572
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -7.077
Dist. restrs. and SS energy: 7.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -181.924150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.924150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.337982 (E_RNA)
where:
Base-Base interactions energy: -125.992
where: short stacking energy: -49.404
Base-Backbone interact. energy: -0.298
local terms energy: -59.047839
where:
bonds (distance) C4'-P energy: -14.099
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -10.601
flat angles P-C4'-P energy: -7.472
tors. eta vs tors. theta energy: -9.487
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -113.103122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.103122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.155349 (E_RNA)
where:
Base-Base interactions energy: -56.409
where: short stacking energy: -22.108
Base-Backbone interact. energy: -1.482
local terms energy: -63.264451
where:
bonds (distance) C4'-P energy: -15.923
bonds (distance) P-C4' energy: -16.788
flat angles C4'-P-C4' energy: -15.805
flat angles P-C4'-P energy: -9.064
tors. eta vs tors. theta energy: -5.684
Dist. restrs. and SS energy: 8.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -231.253747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.253747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.135008 (E_RNA)
where:
Base-Base interactions energy: -149.379
where: short stacking energy: -68.687
Base-Backbone interact. energy: -0.455
local terms energy: -83.189519
where:
bonds (distance) C4'-P energy: -17.041
bonds (distance) P-C4' energy: -16.284
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -13.704
tors. eta vs tors. theta energy: -17.804
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -216.954878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.954878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.053867 (E_RNA)
where:
Base-Base interactions energy: -140.813
where: short stacking energy: -57.485
Base-Backbone interact. energy: -0.458
local terms energy: -75.783166
where:
bonds (distance) C4'-P energy: -17.320
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -5.109
tors. eta vs tors. theta energy: -17.447
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -208.065030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.065030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.231502 (E_RNA)
where:
Base-Base interactions energy: -136.241
where: short stacking energy: -50.760
Base-Backbone interact. energy: -0.393
local terms energy: -71.596580
where:
bonds (distance) C4'-P energy: -16.659
bonds (distance) P-C4' energy: -13.934
flat angles C4'-P-C4' energy: -14.148
flat angles P-C4'-P energy: -10.280
tors. eta vs tors. theta energy: -16.575
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -209.094193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.094193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.163449 (E_RNA)
where:
Base-Base interactions energy: -140.175
where: short stacking energy: -54.161
Base-Backbone interact. energy: 0.364
local terms energy: -71.364889
where:
bonds (distance) C4'-P energy: -11.300
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -15.690
flat angles P-C4'-P energy: -12.774
tors. eta vs tors. theta energy: -17.560
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -188.938289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.938289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.376361 (E_RNA)
where:
Base-Base interactions energy: -126.541
where: short stacking energy: -46.484
Base-Backbone interact. energy: -0.232
local terms energy: -62.603341
where:
bonds (distance) C4'-P energy: -10.184
bonds (distance) P-C4' energy: -15.259
flat angles C4'-P-C4' energy: -16.113
flat angles P-C4'-P energy: -9.140
tors. eta vs tors. theta energy: -11.908
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: 207
Temperature: 1.221429
Total energy: -178.690243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.690243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.777826 (E_RNA)
where:
Base-Base interactions energy: -114.929
where: short stacking energy: -46.463
Base-Backbone interact. energy: -0.472
local terms energy: -64.437221
where:
bonds (distance) C4'-P energy: -6.353
bonds (distance) P-C4' energy: -20.231
flat angles C4'-P-C4' energy: -14.483
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -12.709
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -130.751838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.751838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.790846 (E_RNA)
where:
Base-Base interactions energy: -85.715
where: short stacking energy: -30.390
Base-Backbone interact. energy: 0.563
local terms energy: -50.638460
where:
bonds (distance) C4'-P energy: -14.008
bonds (distance) P-C4' energy: -17.171
flat angles C4'-P-C4' energy: -10.950
flat angles P-C4'-P energy: -6.636
tors. eta vs tors. theta energy: -1.873
Dist. restrs. and SS energy: 5.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -98.767583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.767583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.846360 (E_RNA)
where:
Base-Base interactions energy: -54.017
where: short stacking energy: -20.362
Base-Backbone interact. energy: 0.982
local terms energy: -53.811281
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -15.385
flat angles C4'-P-C4' energy: -13.081
flat angles P-C4'-P energy: -10.678
tors. eta vs tors. theta energy: 0.493
Dist. restrs. and SS energy: 8.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -227.317825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.317825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.457137 (E_RNA)
where:
Base-Base interactions energy: -149.840
where: short stacking energy: -64.972
Base-Backbone interact. energy: -0.386
local terms energy: -78.668988
where:
bonds (distance) C4'-P energy: -14.536
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -13.704
flat angles P-C4'-P energy: -12.282
tors. eta vs tors. theta energy: -18.497
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -220.056778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.056778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.002299 (E_RNA)
where:
Base-Base interactions energy: -148.454
where: short stacking energy: -62.778
Base-Backbone interact. energy: 0.171
local terms energy: -72.720126
where:
bonds (distance) C4'-P energy: -13.987
bonds (distance) P-C4' energy: -18.572
flat angles C4'-P-C4' energy: -19.057
flat angles P-C4'-P energy: -7.921
tors. eta vs tors. theta energy: -13.182
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -215.636761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.636761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.389368 (E_RNA)
where:
Base-Base interactions energy: -141.734
where: short stacking energy: -55.660
Base-Backbone interact. energy: -0.179
local terms energy: -75.978667
where:
bonds (distance) C4'-P energy: -15.681
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -13.524
flat angles P-C4'-P energy: -12.901
tors. eta vs tors. theta energy: -14.487
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -203.422245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.422245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.086644 (E_RNA)
where:
Base-Base interactions energy: -132.418
where: short stacking energy: -54.295
Base-Backbone interact. energy: -0.671
local terms energy: -70.996834
where:
bonds (distance) C4'-P energy: -16.116
bonds (distance) P-C4' energy: -12.465
flat angles C4'-P-C4' energy: -15.458
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -13.606
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -185.771071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.771071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.468449 (E_RNA)
where:
Base-Base interactions energy: -122.477
where: short stacking energy: -47.176
Base-Backbone interact. energy: -0.442
local terms energy: -64.549718
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -12.311
flat angles P-C4'-P energy: -7.184
tors. eta vs tors. theta energy: -13.494
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: 7
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -173.348711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.348711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.078271 (E_RNA)
where:
Base-Base interactions energy: -116.898
where: short stacking energy: -39.655
Base-Backbone interact. energy: 3.160
local terms energy: -64.340264
where:
bonds (distance) C4'-P energy: -10.490
bonds (distance) P-C4' energy: -16.460
flat angles C4'-P-C4' energy: -14.909
flat angles P-C4'-P energy: -7.679
tors. eta vs tors. theta energy: -14.803
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: 7, replica: 2
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -132.600405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.600405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.205859 (E_RNA)
where:
Base-Base interactions energy: -80.065
where: short stacking energy: -19.733
Base-Backbone interact. energy: -0.173
local terms energy: -55.968191
where:
bonds (distance) C4'-P energy: -12.165
bonds (distance) P-C4' energy: -7.875
flat angles C4'-P-C4' energy: -19.176
flat angles P-C4'-P energy: -10.081
tors. eta vs tors. theta energy: -6.670
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -109.698856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.698856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.369621 (E_RNA)
where:
Base-Base interactions energy: -62.591
where: short stacking energy: -19.901
Base-Backbone interact. energy: -0.773
local terms energy: -52.005511
where:
bonds (distance) C4'-P energy: -9.599
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -13.052
flat angles P-C4'-P energy: -8.947
tors. eta vs tors. theta energy: -5.885
Dist. restrs. and SS energy: 5.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -233.506936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.506936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.788449 (E_RNA)
where:
Base-Base interactions energy: -153.546
where: short stacking energy: -64.921
Base-Backbone interact. energy: -0.515
local terms energy: -79.793285
where:
bonds (distance) C4'-P energy: -14.451
bonds (distance) P-C4' energy: -14.071
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -18.329
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -213.251822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.251822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.925972 (E_RNA)
where:
Base-Base interactions energy: -139.934
where: short stacking energy: -69.554
Base-Backbone interact. energy: -0.192
local terms energy: -74.940264
where:
bonds (distance) C4'-P energy: -10.698
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -16.932
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -16.630
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -211.732553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.732553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.524483 (E_RNA)
where:
Base-Base interactions energy: -141.290
where: short stacking energy: -60.047
Base-Backbone interact. energy: -0.592
local terms energy: -70.641852
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -15.516
flat angles C4'-P-C4' energy: -17.078
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -13.586
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: 4, replica: 1
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -176.273745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.273745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.127641 (E_RNA)
where:
Base-Base interactions energy: -110.493
where: short stacking energy: -41.838
Base-Backbone interact. energy: -0.266
local terms energy: -66.368607
where:
bonds (distance) C4'-P energy: -17.959
bonds (distance) P-C4' energy: -15.712
flat angles C4'-P-C4' energy: -12.595
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -9.516
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -182.823750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.823750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.601705 (E_RNA)
where:
Base-Base interactions energy: -121.278
where: short stacking energy: -42.012
Base-Backbone interact. energy: -0.356
local terms energy: -61.967258
where:
bonds (distance) C4'-P energy: -16.441
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -11.901
flat angles P-C4'-P energy: -7.935
tors. eta vs tors. theta energy: -9.970
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: 6, replica: 7
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -167.514152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.514152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.251117 (E_RNA)
where:
Base-Base interactions energy: -106.198
where: short stacking energy: -37.394
Base-Backbone interact. energy: -0.777
local terms energy: -61.275319
where:
bonds (distance) C4'-P energy: -14.094
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -12.460
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -8.286
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: 2
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -103.170393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.170393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.751065 (E_RNA)
where:
Base-Base interactions energy: -58.905
where: short stacking energy: -19.437
Base-Backbone interact. energy: -0.135
local terms energy: -51.753274
where:
bonds (distance) C4'-P energy: -15.967
bonds (distance) P-C4' energy: -9.221
flat angles C4'-P-C4' energy: -14.113
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: 2.035
Dist. restrs. and SS energy: 7.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -138.934208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.934208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.800478 (E_RNA)
where:
Base-Base interactions energy: -85.513
where: short stacking energy: -29.244
Base-Backbone interact. energy: -0.634
local terms energy: -57.590564
where:
bonds (distance) C4'-P energy: -14.857
bonds (distance) P-C4' energy: -11.932
flat angles C4'-P-C4' energy: -15.594
flat angles P-C4'-P energy: -9.003
tors. eta vs tors. theta energy: -6.205
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -220.303007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.303007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.458248 (E_RNA)
where:
Base-Base interactions energy: -142.030
where: short stacking energy: -59.511
Base-Backbone interact. energy: -0.262
local terms energy: -78.457063
where:
bonds (distance) C4'-P energy: -15.091
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -21.263
flat angles P-C4'-P energy: -10.921
tors. eta vs tors. theta energy: -13.706
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -210.876866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.034270 (E_RNA)
where:
Base-Base interactions energy: -132.978
where: short stacking energy: -62.058
Base-Backbone interact. energy: -0.327
local terms energy: -83.286799
where:
bonds (distance) C4'-P energy: -18.305
bonds (distance) P-C4' energy: -14.078
flat angles C4'-P-C4' energy: -20.691
flat angles P-C4'-P energy: -12.527
tors. eta vs tors. theta energy: -17.687
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -209.869814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.869814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.441646 (E_RNA)
where:
Base-Base interactions energy: -138.629
where: short stacking energy: -54.730
Base-Backbone interact. energy: 0.736
local terms energy: -72.548087
where:
bonds (distance) C4'-P energy: -15.197
bonds (distance) P-C4' energy: -16.070
flat angles C4'-P-C4' energy: -14.374
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -15.809
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: 4, replica: 1
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -185.022701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.022701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.443595 (E_RNA)
where:
Base-Base interactions energy: -127.715
where: short stacking energy: -52.616
Base-Backbone interact. energy: -0.703
local terms energy: -57.026253
where:
bonds (distance) C4'-P energy: -11.992
bonds (distance) P-C4' energy: -13.741
flat angles C4'-P-C4' energy: -8.767
flat angles P-C4'-P energy: -10.049
tors. eta vs tors. theta energy: -12.477
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -193.214755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.214755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.605464 (E_RNA)
where:
Base-Base interactions energy: -133.720
where: short stacking energy: -49.321
Base-Backbone interact. energy: -0.331
local terms energy: -59.554147
where:
bonds (distance) C4'-P energy: -9.651
bonds (distance) P-C4' energy: -13.335
flat angles C4'-P-C4' energy: -12.166
flat angles P-C4'-P energy: -9.382
tors. eta vs tors. theta energy: -15.020
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -185.905654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.905654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.357030 (E_RNA)
where:
Base-Base interactions energy: -122.740
where: short stacking energy: -48.145
Base-Backbone interact. energy: -0.655
local terms energy: -63.961853
where:
bonds (distance) C4'-P energy: -17.838
bonds (distance) P-C4' energy: -9.362
flat angles C4'-P-C4' energy: -18.320
flat angles P-C4'-P energy: -5.709
tors. eta vs tors. theta energy: -12.733
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -151.752261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.752261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.874174 (E_RNA)
where:
Base-Base interactions energy: -97.344
where: short stacking energy: -36.375
Base-Backbone interact. energy: -0.189
local terms energy: -62.340600
where:
bonds (distance) C4'-P energy: -13.734
bonds (distance) P-C4' energy: -14.977
flat angles C4'-P-C4' energy: -14.725
flat angles P-C4'-P energy: -8.950
tors. eta vs tors. theta energy: -9.954
Dist. restrs. and SS energy: 8.122 (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: 2
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -111.774887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.774887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.733378 (E_RNA)
where:
Base-Base interactions energy: -81.910
where: short stacking energy: -23.780
Base-Backbone interact. energy: -0.235
local terms energy: -39.588549
where:
bonds (distance) C4'-P energy: -12.323
bonds (distance) P-C4' energy: -10.630
flat angles C4'-P-C4' energy: -11.796
flat angles P-C4'-P energy: -7.987
tors. eta vs tors. theta energy: 3.147
Dist. restrs. and SS energy: 9.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -219.909461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.909461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.013309 (E_RNA)
where:
Base-Base interactions energy: -143.924
where: short stacking energy: -59.649
Base-Backbone interact. energy: -0.317
local terms energy: -77.073372
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -14.904
flat angles C4'-P-C4' energy: -20.597
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -13.775
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -211.244775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.244775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.587482 (E_RNA)
where:
Base-Base interactions energy: -147.156
where: short stacking energy: -60.423
Base-Backbone interact. energy: -0.282
local terms energy: -64.149487
where:
bonds (distance) C4'-P energy: -14.748
bonds (distance) P-C4' energy: -14.062
flat angles C4'-P-C4' energy: -13.660
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -12.107
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -216.134343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.134343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.641131 (E_RNA)
where:
Base-Base interactions energy: -142.938
where: short stacking energy: -68.606
Base-Backbone interact. energy: -0.202
local terms energy: -78.015410
where:
bonds (distance) C4'-P energy: -13.892
bonds (distance) P-C4' energy: -15.196
flat angles C4'-P-C4' energy: -19.285
flat angles P-C4'-P energy: -10.211
tors. eta vs tors. theta energy: -19.432
Dist. restrs. and SS energy: 3.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -206.707827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.707827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.130343 (E_RNA)
where:
Base-Base interactions energy: -140.290
where: short stacking energy: -59.599
Base-Backbone interact. energy: -0.283
local terms energy: -66.557267
where:
bonds (distance) C4'-P energy: -14.235
bonds (distance) P-C4' energy: -16.849
flat angles C4'-P-C4' energy: -10.923
flat angles P-C4'-P energy: -9.096
tors. eta vs tors. theta energy: -15.454
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: 5, replica: 7
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -203.057948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.057948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.873723 (E_RNA)
where:
Base-Base interactions energy: -133.229
where: short stacking energy: -59.343
Base-Backbone interact. energy: -0.174
local terms energy: -70.987065
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -9.423
flat angles C4'-P-C4' energy: -17.203
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -17.575
Dist. restrs. and SS energy: 0.816 (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: 4
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -166.879473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.879473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.341004 (E_RNA)
where:
Base-Base interactions energy: -111.352
where: short stacking energy: -39.221
Base-Backbone interact. energy: -0.364
local terms energy: -56.625067
where:
bonds (distance) C4'-P energy: -12.961
bonds (distance) P-C4' energy: -19.013
flat angles C4'-P-C4' energy: -11.614
flat angles P-C4'-P energy: -2.415
tors. eta vs tors. theta energy: -10.622
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -144.546711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.546711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.209892 (E_RNA)
where:
Base-Base interactions energy: -99.122
where: short stacking energy: -34.311
Base-Backbone interact. energy: -0.671
local terms energy: -48.416762
where:
bonds (distance) C4'-P energy: -7.081
bonds (distance) P-C4' energy: -17.511
flat angles C4'-P-C4' energy: -9.506
flat angles P-C4'-P energy: -6.279
tors. eta vs tors. theta energy: -8.039
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -128.869373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.869373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.076804 (E_RNA)
where:
Base-Base interactions energy: -102.421
where: short stacking energy: -33.305
Base-Backbone interact. energy: -0.161
local terms energy: -32.495136
where:
bonds (distance) C4'-P energy: -8.098
bonds (distance) P-C4' energy: -13.306
flat angles C4'-P-C4' energy: -6.898
flat angles P-C4'-P energy: -0.096
tors. eta vs tors. theta energy: -4.098
Dist. restrs. and SS energy: 6.207 (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: 3
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -209.020469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.020469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.199313 (E_RNA)
where:
Base-Base interactions energy: -139.653
where: short stacking energy: -61.742
Base-Backbone interact. energy: -0.353
local terms energy: -69.192657
where:
bonds (distance) C4'-P energy: -7.685
bonds (distance) P-C4' energy: -21.113
flat angles C4'-P-C4' energy: -17.007
flat angles P-C4'-P energy: -9.991
tors. eta vs tors. theta energy: -13.397
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -212.791120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.791120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.113858 (E_RNA)
where:
Base-Base interactions energy: -132.888
where: short stacking energy: -57.318
Base-Backbone interact. energy: -0.246
local terms energy: -83.095235
where:
bonds (distance) C4'-P energy: -16.814
bonds (distance) P-C4' energy: -20.161
flat angles C4'-P-C4' energy: -16.451
flat angles P-C4'-P energy: -12.805
tors. eta vs tors. theta energy: -16.866
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.116 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -204.879276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.879276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.140356 (E_RNA)
where:
Base-Base interactions energy: -130.965
where: short stacking energy: -49.156
Base-Backbone interact. energy: -0.010
local terms energy: -74.165555
where:
bonds (distance) C4'-P energy: -13.441
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -15.237
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -13.342
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: 8
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -205.839392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.839392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.613474 (E_RNA)
where:
Base-Base interactions energy: -143.587
where: short stacking energy: -64.850
Base-Backbone interact. energy: -0.365
local terms energy: -64.178013
where:
bonds (distance) C4'-P energy: -12.296
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -10.623
flat angles P-C4'-P energy: -9.161
tors. eta vs tors. theta energy: -16.783
Dist. restrs. and SS energy: 0.774 (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: 7
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -202.348640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.348640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.938722 (E_RNA)
where:
Base-Base interactions energy: -132.529
where: short stacking energy: -55.646
Base-Backbone interact. energy: 2.015
local terms energy: -73.457051
where:
bonds (distance) C4'-P energy: -15.780
bonds (distance) P-C4' energy: -14.452
flat angles C4'-P-C4' energy: -16.450
flat angles P-C4'-P energy: -8.632
tors. eta vs tors. theta energy: -18.143
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -161.910162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.910162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.875434 (E_RNA)
where:
Base-Base interactions energy: -101.780
where: short stacking energy: -34.784
Base-Backbone interact. energy: -0.228
local terms energy: -63.866938
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -14.621
flat angles P-C4'-P energy: -8.622
tors. eta vs tors. theta energy: -6.022
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -132.051462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.051462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.036061 (E_RNA)
where:
Base-Base interactions energy: -94.475
where: short stacking energy: -31.932
Base-Backbone interact. energy: 0.079
local terms energy: -41.640920
where:
bonds (distance) C4'-P energy: -10.028
bonds (distance) P-C4' energy: -16.015
flat angles C4'-P-C4' energy: -4.157
flat angles P-C4'-P energy: -8.912
tors. eta vs tors. theta energy: -2.530
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -113.345984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.345984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.327024 (E_RNA)
where:
Base-Base interactions energy: -80.160
where: short stacking energy: -31.055
Base-Backbone interact. energy: -2.114
local terms energy: -45.052444
where:
bonds (distance) C4'-P energy: -13.732
bonds (distance) P-C4' energy: -17.302
flat angles C4'-P-C4' energy: -8.063
flat angles P-C4'-P energy: -2.578
tors. eta vs tors. theta energy: -3.378
Dist. restrs. and SS energy: 13.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -212.052008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.052008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.089633 (E_RNA)
where:
Base-Base interactions energy: -149.476
where: short stacking energy: -66.896
Base-Backbone interact. energy: -0.400
local terms energy: -63.213202
where:
bonds (distance) C4'-P energy: -10.898
bonds (distance) P-C4' energy: -14.320
flat angles C4'-P-C4' energy: -17.277
flat angles P-C4'-P energy: -7.490
tors. eta vs tors. theta energy: -13.228
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -217.378332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.378332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.641159 (E_RNA)
where:
Base-Base interactions energy: -141.966
where: short stacking energy: -58.169
Base-Backbone interact. energy: -0.649
local terms energy: -75.025577
where:
bonds (distance) C4'-P energy: -14.985
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -16.439
flat angles P-C4'-P energy: -10.597
tors. eta vs tors. theta energy: -14.435
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: 213
Temperature: 1.028571
Total energy: -208.589666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.589666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.611018 (E_RNA)
where:
Base-Base interactions energy: -140.093
where: short stacking energy: -55.663
Base-Backbone interact. energy: -0.370
local terms energy: -68.148360
where:
bonds (distance) C4'-P energy: -11.507
bonds (distance) P-C4' energy: -12.542
flat angles C4'-P-C4' energy: -18.029
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -15.194
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -201.710997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.710997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.246573 (E_RNA)
where:
Base-Base interactions energy: -145.296
where: short stacking energy: -71.797
Base-Backbone interact. energy: 2.388
local terms energy: -63.338050
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -11.373
flat angles C4'-P-C4' energy: -15.124
flat angles P-C4'-P energy: -3.532
tors. eta vs tors. theta energy: -18.084
Dist. restrs. and SS energy: 4.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -184.297149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.297149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.523891 (E_RNA)
where:
Base-Base interactions energy: -126.367
where: short stacking energy: -52.214
Base-Backbone interact. energy: 0.287
local terms energy: -59.444093
where:
bonds (distance) C4'-P energy: -12.989
bonds (distance) P-C4' energy: -16.141
flat angles C4'-P-C4' energy: -8.391
flat angles P-C4'-P energy: -9.063
tors. eta vs tors. theta energy: -12.861
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -153.347031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.347031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.977693 (E_RNA)
where:
Base-Base interactions energy: -102.185
where: short stacking energy: -36.330
Base-Backbone interact. energy: -1.060
local terms energy: -52.732710
where:
bonds (distance) C4'-P energy: -7.531
bonds (distance) P-C4' energy: -14.011
flat angles C4'-P-C4' energy: -13.147
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -10.164
Dist. restrs. and SS energy: 2.631 (S_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: -115.427738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.427738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.797503 (E_RNA)
where:
Base-Base interactions energy: -72.184
where: short stacking energy: -17.514
Base-Backbone interact. energy: -0.400
local terms energy: -47.213051
where:
bonds (distance) C4'-P energy: -14.569
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -11.153
flat angles P-C4'-P energy: -8.947
tors. eta vs tors. theta energy: 2.430
Dist. restrs. and SS energy: 4.370 (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: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -101.776049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.776049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.407413 (E_RNA)
where:
Base-Base interactions energy: -63.435
where: short stacking energy: -20.133
Base-Backbone interact. energy: -0.205
local terms energy: -45.767758
where:
bonds (distance) C4'-P energy: -17.401
bonds (distance) P-C4' energy: -10.024
flat angles C4'-P-C4' energy: -8.029
flat angles P-C4'-P energy: -7.727
tors. eta vs tors. theta energy: -2.587
Dist. restrs. and SS energy: 7.631 (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: 214
Temperature: 0.900000
Total energy: -204.051318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.051318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.115967 (E_RNA)
where:
Base-Base interactions energy: -130.613
where: short stacking energy: -61.239
Base-Backbone interact. energy: -0.459
local terms energy: -75.044374
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -13.738
flat angles C4'-P-C4' energy: -16.147
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -13.896
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -214.878696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.878696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.335660 (E_RNA)
where:
Base-Base interactions energy: -141.381
where: short stacking energy: -62.754
Base-Backbone interact. energy: -0.560
local terms energy: -73.831173
where:
bonds (distance) C4'-P energy: -14.576
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -9.027
tors. eta vs tors. theta energy: -13.113
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -196.150046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.783542 (E_RNA)
where:
Base-Base interactions energy: -131.150
where: short stacking energy: -55.797
Base-Backbone interact. energy: -0.172
local terms energy: -66.522942
where:
bonds (distance) C4'-P energy: -12.443
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -13.256
flat angles P-C4'-P energy: -6.017
tors. eta vs tors. theta energy: -14.854
Dist. restrs. and SS energy: 1.633 (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: 1
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -194.079642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.079642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.849290 (E_RNA)
where:
Base-Base interactions energy: -131.371
where: short stacking energy: -53.263
Base-Backbone interact. energy: 1.893
local terms energy: -65.371272
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -16.207
flat angles C4'-P-C4' energy: -12.464
flat angles P-C4'-P energy: -9.560
tors. eta vs tors. theta energy: -12.201
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -186.250920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.250920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.023123 (E_RNA)
where:
Base-Base interactions energy: -123.842
where: short stacking energy: -45.249
Base-Backbone interact. energy: -0.679
local terms energy: -62.849588
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -15.578
flat angles C4'-P-C4' energy: -14.799
flat angles P-C4'-P energy: -9.298
tors. eta vs tors. theta energy: -11.129
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -169.379752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.167261 (E_RNA)
where:
Base-Base interactions energy: -107.241
where: short stacking energy: -34.531
Base-Backbone interact. energy: -0.764
local terms energy: -62.161623
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -16.647
flat angles C4'-P-C4' energy: -12.412
flat angles P-C4'-P energy: -9.126
tors. eta vs tors. theta energy: -8.119
Dist. restrs. and SS energy: 0.788 (S_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: 214
Temperature: 1.285714
Total energy: -115.816820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.816820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.734185 (E_RNA)
where:
Base-Base interactions energy: -80.128
where: short stacking energy: -42.595
Base-Backbone interact. energy: 4.870
local terms energy: -54.116330
where:
bonds (distance) C4'-P energy: -13.573
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -11.158
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: -1.443
Dist. restrs. and SS energy: 12.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -110.174691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.174691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.830176 (E_RNA)
where:
Base-Base interactions energy: -67.269
where: short stacking energy: -25.608
Base-Backbone interact. energy: -0.200
local terms energy: -53.558280
where:
bonds (distance) C4'-P energy: -15.756
bonds (distance) P-C4' energy: -15.072
flat angles C4'-P-C4' energy: -10.790
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -0.358
Dist. restrs. and SS energy: 8.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -207.809439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.809439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.078196 (E_RNA)
where:
Base-Base interactions energy: -130.846
where: short stacking energy: -57.142
Base-Backbone interact. energy: -0.414
local terms energy: -77.817891
where:
bonds (distance) C4'-P energy: -17.886
bonds (distance) P-C4' energy: -20.060
flat angles C4'-P-C4' energy: -13.351
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -11.837
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -208.662390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.662390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.758236 (E_RNA)
where:
Base-Base interactions energy: -135.422
where: short stacking energy: -56.550
Base-Backbone interact. energy: -0.483
local terms energy: -72.853209
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -15.457
flat angles P-C4'-P energy: -9.394
tors. eta vs tors. theta energy: -14.685
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: 5
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -209.787478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.787478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.183843 (E_RNA)
where:
Base-Base interactions energy: -138.828
where: short stacking energy: -55.173
Base-Backbone interact. energy: -1.386
local terms energy: -70.347999
where:
bonds (distance) C4'-P energy: -11.972
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -12.926
flat angles P-C4'-P energy: -14.372
tors. eta vs tors. theta energy: -13.732
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -188.485597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.485597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.044118 (E_RNA)
where:
Base-Base interactions energy: -133.874
where: short stacking energy: -41.619
Base-Backbone interact. energy: -0.969
local terms energy: -54.369721
where:
bonds (distance) C4'-P energy: -13.992
bonds (distance) P-C4' energy: -11.827
flat angles C4'-P-C4' energy: -13.372
flat angles P-C4'-P energy: -7.032
tors. eta vs tors. theta energy: -8.147
Dist. restrs. and SS energy: 0.559 (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: 1
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -192.573430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.573430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.850418 (E_RNA)
where:
Base-Base interactions energy: -140.086
where: short stacking energy: -56.905
Base-Backbone interact. energy: -0.804
local terms energy: -52.960216
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -12.362
flat angles C4'-P-C4' energy: -7.261
flat angles P-C4'-P energy: -2.355
tors. eta vs tors. theta energy: -15.207
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -171.761169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.761169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.948621 (E_RNA)
where:
Base-Base interactions energy: -118.108
where: short stacking energy: -47.973
Base-Backbone interact. energy: -1.274
local terms energy: -53.730343
where:
bonds (distance) C4'-P energy: -14.717
bonds (distance) P-C4' energy: -16.717
flat angles C4'-P-C4' energy: -8.013
flat angles P-C4'-P energy: -2.279
tors. eta vs tors. theta energy: -12.005
Dist. restrs. and SS energy: 1.187 (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: 6
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -139.598380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.598380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.826518 (E_RNA)
where:
Base-Base interactions energy: -78.802
where: short stacking energy: -26.917
Base-Backbone interact. energy: -0.577
local terms energy: -63.447466
where:
bonds (distance) C4'-P energy: -14.136
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -13.621
flat angles P-C4'-P energy: -13.036
tors. eta vs tors. theta energy: -3.405
Dist. restrs. and SS energy: 3.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -98.933580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.933580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.545570 (E_RNA)
where:
Base-Base interactions energy: -53.492
where: short stacking energy: -20.927
Base-Backbone interact. energy: 0.223
local terms energy: -57.209735
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -17.393
flat angles C4'-P-C4' energy: -7.975
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -1.436
Dist. restrs. and SS energy: 9.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -221.904206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.904206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.432484 (E_RNA)
where:
Base-Base interactions energy: -148.187
where: short stacking energy: -60.689
Base-Backbone interact. energy: -0.294
local terms energy: -73.951560
where:
bonds (distance) C4'-P energy: -19.121
bonds (distance) P-C4' energy: -13.853
flat angles C4'-P-C4' energy: -17.738
flat angles P-C4'-P energy: -7.122
tors. eta vs tors. theta energy: -16.118
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: 3
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -216.023433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.023433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.704616 (E_RNA)
where:
Base-Base interactions energy: -144.880
where: short stacking energy: -65.213
Base-Backbone interact. energy: -0.453
local terms energy: -73.345237
where:
bonds (distance) C4'-P energy: -15.037
bonds (distance) P-C4' energy: -13.832
flat angles C4'-P-C4' energy: -18.304
flat angles P-C4'-P energy: -6.723
tors. eta vs tors. theta energy: -19.449
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -178.513016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.513016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.232491 (E_RNA)
where:
Base-Base interactions energy: -115.625
where: short stacking energy: -44.173
Base-Backbone interact. energy: -0.406
local terms energy: -65.954626
where:
bonds (distance) C4'-P energy: -14.789
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -15.761
flat angles P-C4'-P energy: -6.550
tors. eta vs tors. theta energy: -8.700
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -205.211527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.211527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.267058 (E_RNA)
where:
Base-Base interactions energy: -136.109
where: short stacking energy: -56.541
Base-Backbone interact. energy: -1.295
local terms energy: -69.886552
where:
bonds (distance) C4'-P energy: -11.713
bonds (distance) P-C4' energy: -14.799
flat angles C4'-P-C4' energy: -14.031
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -16.006
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -192.867247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.867247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.275829 (E_RNA)
where:
Base-Base interactions energy: -127.415
where: short stacking energy: -48.758
Base-Backbone interact. energy: -0.602
local terms energy: -65.259007
where:
bonds (distance) C4'-P energy: -9.994
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -13.352
flat angles P-C4'-P energy: -11.012
tors. eta vs tors. theta energy: -13.896
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -195.869886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.869886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.993757 (E_RNA)
where:
Base-Base interactions energy: -143.062
where: short stacking energy: -49.745
Base-Backbone interact. energy: -0.324
local terms energy: -52.607695
where:
bonds (distance) C4'-P energy: -11.271
bonds (distance) P-C4' energy: -12.505
flat angles C4'-P-C4' energy: -9.846
flat angles P-C4'-P energy: -7.246
tors. eta vs tors. theta energy: -11.739
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -133.365649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.365649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.552896 (E_RNA)
where:
Base-Base interactions energy: -82.555
where: short stacking energy: -35.115
Base-Backbone interact. energy: 0.423
local terms energy: -60.420196
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -14.905
flat angles C4'-P-C4' energy: -14.618
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -4.135
Dist. restrs. and SS energy: 9.187 (S_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: 216
Temperature: 1.350000
Total energy: -92.353425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.353425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.790005 (E_RNA)
where:
Base-Base interactions energy: -53.165
where: short stacking energy: -19.911
Base-Backbone interact. energy: 0.075
local terms energy: -48.699752
where:
bonds (distance) C4'-P energy: -8.308
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -11.139
flat angles P-C4'-P energy: -9.449
tors. eta vs tors. theta energy: -2.648
Dist. restrs. and SS energy: 9.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -232.751414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.751414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.017510 (E_RNA)
where:
Base-Base interactions energy: -151.550
where: short stacking energy: -64.475
Base-Backbone interact. energy: -0.326
local terms energy: -81.141220
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -16.113
flat angles C4'-P-C4' energy: -15.229
flat angles P-C4'-P energy: -13.927
tors. eta vs tors. theta energy: -18.492
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -208.952401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.952401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.574254 (E_RNA)
where:
Base-Base interactions energy: -131.536
where: short stacking energy: -63.245
Base-Backbone interact. energy: 0.378
local terms energy: -79.209650
where:
bonds (distance) C4'-P energy: -16.410
bonds (distance) P-C4' energy: -16.543
flat angles C4'-P-C4' energy: -17.920
flat angles P-C4'-P energy: -9.673
tors. eta vs tors. theta energy: -18.665
Dist. restrs. and SS energy: 0.622 (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: 4
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -198.845441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.845441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.224374 (E_RNA)
where:
Base-Base interactions energy: -128.325
where: short stacking energy: -50.307
Base-Backbone interact. energy: -0.728
local terms energy: -70.171865
where:
bonds (distance) C4'-P energy: -16.742
bonds (distance) P-C4' energy: -15.462
flat angles C4'-P-C4' energy: -17.351
flat angles P-C4'-P energy: -10.763
tors. eta vs tors. theta energy: -9.854
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -213.376213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.376213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.710200 (E_RNA)
where:
Base-Base interactions energy: -150.372
where: short stacking energy: -66.089
Base-Backbone interact. energy: -0.810
local terms energy: -62.723457
where:
bonds (distance) C4'-P energy: -11.171
bonds (distance) P-C4' energy: -15.360
flat angles C4'-P-C4' energy: -16.216
flat angles P-C4'-P energy: -7.164
tors. eta vs tors. theta energy: -12.812
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -184.744540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.744540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.874852 (E_RNA)
where:
Base-Base interactions energy: -133.271
where: short stacking energy: -53.837
Base-Backbone interact. energy: -0.877
local terms energy: -50.726534
where:
bonds (distance) C4'-P energy: -13.800
bonds (distance) P-C4' energy: -9.494
flat angles C4'-P-C4' energy: -6.727
flat angles P-C4'-P energy: -10.402
tors. eta vs tors. theta energy: -10.303
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -170.540006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.540006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.553578 (E_RNA)
where:
Base-Base interactions energy: -110.298
where: short stacking energy: -35.486
Base-Backbone interact. energy: 2.158
local terms energy: -64.414357
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -11.086
flat angles P-C4'-P energy: -9.898
tors. eta vs tors. theta energy: -6.709
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -121.631929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.631929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.064309 (E_RNA)
where:
Base-Base interactions energy: -77.490
where: short stacking energy: -25.711
Base-Backbone interact. energy: 0.016
local terms energy: -50.590461
where:
bonds (distance) C4'-P energy: -12.572
bonds (distance) P-C4' energy: -12.758
flat angles C4'-P-C4' energy: -12.669
flat angles P-C4'-P energy: -15.063
tors. eta vs tors. theta energy: 2.471
Dist. restrs. and SS energy: 6.432 (S_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: 217
Temperature: 1.350000
Total energy: -84.377201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.377201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.897085 (E_RNA)
where:
Base-Base interactions energy: -47.684
where: short stacking energy: -13.154
Base-Backbone interact. energy: -0.365
local terms energy: -48.848426
where:
bonds (distance) C4'-P energy: -15.504
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -10.760
flat angles P-C4'-P energy: -9.596
tors. eta vs tors. theta energy: 4.070
Dist. restrs. and SS energy: 12.520 (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: 218
Temperature: 0.900000
Total energy: -242.595899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.595899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.975060 (E_RNA)
where:
Base-Base interactions energy: -159.108
where: short stacking energy: -76.323
Base-Backbone interact. energy: 0.193
local terms energy: -84.060372
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -13.195
flat angles C4'-P-C4' energy: -15.843
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -23.659
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -209.523254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.523254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.934857 (E_RNA)
where:
Base-Base interactions energy: -135.571
where: short stacking energy: -58.378
Base-Backbone interact. energy: -0.317
local terms energy: -74.047357
where:
bonds (distance) C4'-P energy: -16.715
bonds (distance) P-C4' energy: -16.678
flat angles C4'-P-C4' energy: -13.700
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -14.744
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -218.927464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.927464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.102659 (E_RNA)
where:
Base-Base interactions energy: -141.668
where: short stacking energy: -59.467
Base-Backbone interact. energy: -0.699
local terms energy: -77.121834
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -15.518
flat angles C4'-P-C4' energy: -17.872
flat angles P-C4'-P energy: -13.187
tors. eta vs tors. theta energy: -14.302
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -194.410384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.410384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.486817 (E_RNA)
where:
Base-Base interactions energy: -133.648
where: short stacking energy: -48.439
Base-Backbone interact. energy: -0.811
local terms energy: -61.116946
where:
bonds (distance) C4'-P energy: -16.728
bonds (distance) P-C4' energy: -13.204
flat angles C4'-P-C4' energy: -11.290
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -11.166
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -189.482408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.482408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.754396 (E_RNA)
where:
Base-Base interactions energy: -126.697
where: short stacking energy: -47.122
Base-Backbone interact. energy: 0.487
local terms energy: -63.544190
where:
bonds (distance) C4'-P energy: -15.158
bonds (distance) P-C4' energy: -17.247
flat angles C4'-P-C4' energy: -13.343
flat angles P-C4'-P energy: -11.790
tors. eta vs tors. theta energy: -6.007
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -162.377566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.377566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.426944 (E_RNA)
where:
Base-Base interactions energy: -110.275
where: short stacking energy: -44.485
Base-Backbone interact. energy: -0.613
local terms energy: -52.539054
where:
bonds (distance) C4'-P energy: -6.607
bonds (distance) P-C4' energy: -17.679
flat angles C4'-P-C4' energy: -10.712
flat angles P-C4'-P energy: -6.230
tors. eta vs tors. theta energy: -11.311
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -142.551502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.551502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.138766 (E_RNA)
where:
Base-Base interactions energy: -91.762
where: short stacking energy: -27.816
Base-Backbone interact. energy: -0.772
local terms energy: -53.604231
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -13.023
flat angles C4'-P-C4' energy: -8.816
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -1.782
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: 8, replica: 2
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -71.952561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -71.952561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.954907 (E_RNA)
where:
Base-Base interactions energy: -51.604
where: short stacking energy: -13.702
Base-Backbone interact. energy: -0.429
local terms energy: -35.137102
where:
bonds (distance) C4'-P energy: -9.995
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -4.550
flat angles P-C4'-P energy: -5.644
tors. eta vs tors. theta energy: 3.970
Dist. restrs. and SS energy: 15.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -245.023879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.023879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.237201 (E_RNA)
where:
Base-Base interactions energy: -159.639
where: short stacking energy: -74.923
Base-Backbone interact. energy: -0.273
local terms energy: -85.794193
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -15.871
flat angles C4'-P-C4' energy: -11.955
flat angles P-C4'-P energy: -14.748
tors. eta vs tors. theta energy: -24.754
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -226.814688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.814688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.037540 (E_RNA)
where:
Base-Base interactions energy: -143.645
where: short stacking energy: -56.208
Base-Backbone interact. energy: -0.598
local terms energy: -82.794728
where:
bonds (distance) C4'-P energy: -15.545
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -15.407
tors. eta vs tors. theta energy: -16.328
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: 3
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -204.241011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.241011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.521910 (E_RNA)
where:
Base-Base interactions energy: -133.908
where: short stacking energy: -58.106
Base-Backbone interact. energy: -0.692
local terms energy: -69.921889
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -15.464
flat angles C4'-P-C4' energy: -16.148
flat angles P-C4'-P energy: -8.632
tors. eta vs tors. theta energy: -11.660
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: 7
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -198.296363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.296363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.484443 (E_RNA)
where:
Base-Base interactions energy: -133.606
where: short stacking energy: -56.574
Base-Backbone interact. energy: -0.576
local terms energy: -64.302379
where:
bonds (distance) C4'-P energy: -10.485
bonds (distance) P-C4' energy: -17.423
flat angles C4'-P-C4' energy: -17.097
flat angles P-C4'-P energy: -11.504
tors. eta vs tors. theta energy: -7.794
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: 4
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -195.943487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.943487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.509501 (E_RNA)
where:
Base-Base interactions energy: -124.390
where: short stacking energy: -46.539
Base-Backbone interact. energy: -0.606
local terms energy: -71.887790
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -18.013
flat angles C4'-P-C4' energy: -15.154
flat angles P-C4'-P energy: -6.504
tors. eta vs tors. theta energy: -15.021
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -167.271011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.271011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.586741 (E_RNA)
where:
Base-Base interactions energy: -108.874
where: short stacking energy: -40.475
Base-Backbone interact. energy: -0.469
local terms energy: -58.244260
where:
bonds (distance) C4'-P energy: -9.584
bonds (distance) P-C4' energy: -18.238
flat angles C4'-P-C4' energy: -13.285
flat angles P-C4'-P energy: -9.515
tors. eta vs tors. theta energy: -7.622
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: 6
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -136.776183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.776183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.195751 (E_RNA)
where:
Base-Base interactions energy: -82.918
where: short stacking energy: -32.794
Base-Backbone interact. energy: -0.610
local terms energy: -59.164634
where:
bonds (distance) C4'-P energy: -16.119
bonds (distance) P-C4' energy: -18.161
flat angles C4'-P-C4' energy: -13.132
flat angles P-C4'-P energy: -9.115
tors. eta vs tors. theta energy: -2.637
Dist. restrs. and SS energy: 5.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -60.019429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -60.019429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.042582 (E_RNA)
where:
Base-Base interactions energy: -27.750
where: short stacking energy: -9.729
Base-Backbone interact. energy: -1.381
local terms energy: -45.469945
where:
bonds (distance) C4'-P energy: -17.315
bonds (distance) P-C4' energy: -13.863
flat angles C4'-P-C4' energy: -10.490
flat angles P-C4'-P energy: -9.710
tors. eta vs tors. theta energy: 5.908
Dist. restrs. and SS energy: 13.023 (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: 8
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -239.621655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.621655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.975795 (E_RNA)
where:
Base-Base interactions energy: -151.303
where: short stacking energy: -63.548
Base-Backbone interact. energy: -0.414
local terms energy: -88.258304
where:
bonds (distance) C4'-P energy: -16.372
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -17.795
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -22.731
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -226.861604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.861604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.034130 (E_RNA)
where:
Base-Base interactions energy: -142.223
where: short stacking energy: -57.168
Base-Backbone interact. energy: -0.752
local terms energy: -84.058998
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -18.065
flat angles C4'-P-C4' energy: -15.638
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -18.099
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -193.675460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.675460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.478628 (E_RNA)
where:
Base-Base interactions energy: -130.233
where: short stacking energy: -54.987
Base-Backbone interact. energy: -0.523
local terms energy: -63.723327
where:
bonds (distance) C4'-P energy: -14.352
bonds (distance) P-C4' energy: -14.042
flat angles C4'-P-C4' energy: -15.065
flat angles P-C4'-P energy: -6.362
tors. eta vs tors. theta energy: -13.902
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -191.247505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.247505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.803236 (E_RNA)
where:
Base-Base interactions energy: -122.795
where: short stacking energy: -48.286
Base-Backbone interact. energy: -0.707
local terms energy: -68.301510
where:
bonds (distance) C4'-P energy: -14.725
bonds (distance) P-C4' energy: -16.626
flat angles C4'-P-C4' energy: -16.077
flat angles P-C4'-P energy: -7.028
tors. eta vs tors. theta energy: -13.845
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -174.643896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.643896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.473408 (E_RNA)
where:
Base-Base interactions energy: -117.658
where: short stacking energy: -46.727
Base-Backbone interact. energy: -0.090
local terms energy: -58.361523
where:
bonds (distance) C4'-P energy: -14.844
bonds (distance) P-C4' energy: -12.920
flat angles C4'-P-C4' energy: -13.610
flat angles P-C4'-P energy: -7.757
tors. eta vs tors. theta energy: -9.230
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -165.826372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.826372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.945433 (E_RNA)
where:
Base-Base interactions energy: -115.788
where: short stacking energy: -42.534
Base-Backbone interact. energy: -0.879
local terms energy: -50.278456
where:
bonds (distance) C4'-P energy: -15.507
bonds (distance) P-C4' energy: -16.332
flat angles C4'-P-C4' energy: -7.997
flat angles P-C4'-P energy: -5.010
tors. eta vs tors. theta energy: -5.432
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -117.322554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.322554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.307551 (E_RNA)
where:
Base-Base interactions energy: -74.248
where: short stacking energy: -28.123
Base-Backbone interact. energy: -0.254
local terms energy: -48.804936
where:
bonds (distance) C4'-P energy: -15.081
bonds (distance) P-C4' energy: -17.851
flat angles C4'-P-C4' energy: -13.691
flat angles P-C4'-P energy: 0.152
tors. eta vs tors. theta energy: -2.334
Dist. restrs. and SS energy: 5.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -72.346792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.346792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.056494 (E_RNA)
where:
Base-Base interactions energy: -38.723
where: short stacking energy: -9.279
Base-Backbone interact. energy: -1.339
local terms energy: -39.993947
where:
bonds (distance) C4'-P energy: -12.886
bonds (distance) P-C4' energy: -14.968
flat angles C4'-P-C4' energy: -8.457
flat angles P-C4'-P energy: -7.375
tors. eta vs tors. theta energy: 3.692
Dist. restrs. and SS energy: 7.710 (S_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: 221
Temperature: 0.900000
Total energy: -237.738427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.738427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.094739 (E_RNA)
where:
Base-Base interactions energy: -150.077
where: short stacking energy: -68.892
Base-Backbone interact. energy: -0.340
local terms energy: -87.677446
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -14.917
tors. eta vs tors. theta energy: -22.167
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: 2, replica: 5
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -236.979517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.979517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.172538 (E_RNA)
where:
Base-Base interactions energy: -153.580
where: short stacking energy: -69.194
Base-Backbone interact. energy: -0.274
local terms energy: -83.458358
where:
bonds (distance) C4'-P energy: -16.383
bonds (distance) P-C4' energy: -18.061
flat angles C4'-P-C4' energy: -13.353
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -19.354
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -187.518691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.518691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.316941 (E_RNA)
where:
Base-Base interactions energy: -124.756
where: short stacking energy: -50.856
Base-Backbone interact. energy: 0.238
local terms energy: -64.813276
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -16.140
flat angles C4'-P-C4' energy: -9.019
flat angles P-C4'-P energy: -5.911
tors. eta vs tors. theta energy: -16.460
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -182.570765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.570765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.380563 (E_RNA)
where:
Base-Base interactions energy: -113.325
where: short stacking energy: -41.032
Base-Backbone interact. energy: -0.543
local terms energy: -71.512208
where:
bonds (distance) C4'-P energy: -12.423
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -10.124
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -193.475303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.475303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.961479 (E_RNA)
where:
Base-Base interactions energy: -126.617
where: short stacking energy: -42.594
Base-Backbone interact. energy: -0.909
local terms energy: -66.472530
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -12.341
flat angles P-C4'-P energy: -9.916
tors. eta vs tors. theta energy: -11.193
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -107.002528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.002528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.655455 (E_RNA)
where:
Base-Base interactions energy: -71.615
where: short stacking energy: -28.915
Base-Backbone interact. energy: -0.555
local terms energy: -48.485828
where:
bonds (distance) C4'-P energy: -10.770
bonds (distance) P-C4' energy: -17.224
flat angles C4'-P-C4' energy: -12.704
flat angles P-C4'-P energy: -7.693
tors. eta vs tors. theta energy: -0.095
Dist. restrs. and SS energy: 13.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -134.289617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.289617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.767856 (E_RNA)
where:
Base-Base interactions energy: -91.866
where: short stacking energy: -33.060
Base-Backbone interact. energy: -0.545
local terms energy: -44.412605
where:
bonds (distance) C4'-P energy: -13.672
bonds (distance) P-C4' energy: -8.878
flat angles C4'-P-C4' energy: -4.661
flat angles P-C4'-P energy: -8.362
tors. eta vs tors. theta energy: -8.840
Dist. restrs. and SS energy: 2.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -105.138626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.138626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.515312 (E_RNA)
where:
Base-Base interactions energy: -73.412
where: short stacking energy: -25.856
Base-Backbone interact. energy: -0.043
local terms energy: -44.606166
where:
bonds (distance) C4'-P energy: -12.211
bonds (distance) P-C4' energy: -19.961
flat angles C4'-P-C4' energy: -7.216
flat angles P-C4'-P energy: -5.258
tors. eta vs tors. theta energy: 0.040
Dist. restrs. and SS energy: 11.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -240.318033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.318033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.435606 (E_RNA)
where:
Base-Base interactions energy: -155.893
where: short stacking energy: -69.971
Base-Backbone interact. energy: -0.440
local terms energy: -84.674351
where:
bonds (distance) C4'-P energy: -13.643
bonds (distance) P-C4' energy: -18.741
flat angles C4'-P-C4' energy: -16.275
flat angles P-C4'-P energy: -15.095
tors. eta vs tors. theta energy: -20.920
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -233.591376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.591376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.918075 (E_RNA)
where:
Base-Base interactions energy: -150.444
where: short stacking energy: -60.936
Base-Backbone interact. energy: -0.340
local terms energy: -83.187608
where:
bonds (distance) C4'-P energy: -14.609
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -19.314
flat angles P-C4'-P energy: -11.629
tors. eta vs tors. theta energy: -20.687
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -188.872415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.872415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.911233 (E_RNA)
where:
Base-Base interactions energy: -118.098
where: short stacking energy: -42.612
Base-Backbone interact. energy: -0.324
local terms energy: -71.489611
where:
bonds (distance) C4'-P energy: -13.077
bonds (distance) P-C4' energy: -14.658
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -11.881
tors. eta vs tors. theta energy: -12.731
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -183.955909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.955909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.002347 (E_RNA)
where:
Base-Base interactions energy: -118.773
where: short stacking energy: -44.301
Base-Backbone interact. energy: 1.626
local terms energy: -70.855683
where:
bonds (distance) C4'-P energy: -10.202
bonds (distance) P-C4' energy: -17.860
flat angles C4'-P-C4' energy: -16.095
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -15.517
Dist. restrs. and SS energy: 4.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -183.156504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.156504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.385447 (E_RNA)
where:
Base-Base interactions energy: -116.546
where: short stacking energy: -39.614
Base-Backbone interact. energy: -1.172
local terms energy: -65.667950
where:
bonds (distance) C4'-P energy: -14.797
bonds (distance) P-C4' energy: -16.315
flat angles C4'-P-C4' energy: -15.097
flat angles P-C4'-P energy: -9.486
tors. eta vs tors. theta energy: -9.972
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: 6, replica: 6
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -118.071227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.071227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.208835 (E_RNA)
where:
Base-Base interactions energy: -70.391
where: short stacking energy: -22.119
Base-Backbone interact. energy: 0.000
local terms energy: -51.023581
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -19.394
flat angles C4'-P-C4' energy: -10.860
flat angles P-C4'-P energy: -7.487
tors. eta vs tors. theta energy: 1.390
Dist. restrs. and SS energy: 3.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 222
Temperature: 1.285714
Total energy: -152.933016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.933016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.949997 (E_RNA)
where:
Base-Base interactions energy: -90.411
where: short stacking energy: -37.803
Base-Backbone interact. energy: 0.948
local terms energy: -66.487030
where:
bonds (distance) C4'-P energy: -18.964
bonds (distance) P-C4' energy: -17.716
flat angles C4'-P-C4' energy: -11.583
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -6.236
Dist. restrs. and SS energy: 3.017 (S_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: 222
Temperature: 1.350000
Total energy: -110.355993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.355993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.759488 (E_RNA)
where:
Base-Base interactions energy: -78.397
where: short stacking energy: -25.207
Base-Backbone interact. energy: -0.322
local terms energy: -40.147440
where:
bonds (distance) C4'-P energy: -11.618
bonds (distance) P-C4' energy: -11.360
flat angles C4'-P-C4' energy: -12.776
flat angles P-C4'-P energy: -5.012
tors. eta vs tors. theta energy: 0.620
Dist. restrs. and SS energy: 8.403 (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: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -237.123017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.123017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.401376 (E_RNA)
where:
Base-Base interactions energy: -158.446
where: short stacking energy: -70.475
Base-Backbone interact. energy: -0.610
local terms energy: -78.470013
where:
bonds (distance) C4'-P energy: -16.762
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -14.408
flat angles P-C4'-P energy: -10.869
tors. eta vs tors. theta energy: -17.321
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -228.775560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.775560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.977676 (E_RNA)
where:
Base-Base interactions energy: -150.863
where: short stacking energy: -65.194
Base-Backbone interact. energy: -0.304
local terms energy: -79.335743
where:
bonds (distance) C4'-P energy: -12.811
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -16.621
flat angles P-C4'-P energy: -11.824
tors. eta vs tors. theta energy: -21.348
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -200.840214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.840214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.205387 (E_RNA)
where:
Base-Base interactions energy: -126.390
where: short stacking energy: -47.271
Base-Backbone interact. energy: -0.791
local terms energy: -74.024352
where:
bonds (distance) C4'-P energy: -18.011
bonds (distance) P-C4' energy: -18.595
flat angles C4'-P-C4' energy: -11.603
flat angles P-C4'-P energy: -11.714
tors. eta vs tors. theta energy: -14.101
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -205.696297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.696297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.031565 (E_RNA)
where:
Base-Base interactions energy: -134.091
where: short stacking energy: -51.414
Base-Backbone interact. energy: -0.186
local terms energy: -71.754146
where:
bonds (distance) C4'-P energy: -15.444
bonds (distance) P-C4' energy: -15.161
flat angles C4'-P-C4' energy: -17.259
flat angles P-C4'-P energy: -9.921
tors. eta vs tors. theta energy: -13.968
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 223
Temperature: 1.157143
Total energy: -188.406803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.406803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.210899 (E_RNA)
where:
Base-Base interactions energy: -123.769
where: short stacking energy: -47.639
Base-Backbone interact. energy: -0.462
local terms energy: -67.979749
where:
bonds (distance) C4'-P energy: -13.607
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -15.616
flat angles P-C4'-P energy: -8.387
tors. eta vs tors. theta energy: -13.615
Dist. restrs. and SS energy: 3.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -169.807454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.807454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.794048 (E_RNA)
where:
Base-Base interactions energy: -110.947
where: short stacking energy: -48.224
Base-Backbone interact. energy: -0.729
local terms energy: -65.118407
where:
bonds (distance) C4'-P energy: -13.126
bonds (distance) P-C4' energy: -12.920
flat angles C4'-P-C4' energy: -17.383
flat angles P-C4'-P energy: -10.906
tors. eta vs tors. theta energy: -10.783
Dist. restrs. and SS energy: 6.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -99.853484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.853484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.728047 (E_RNA)
where:
Base-Base interactions energy: -60.657
where: short stacking energy: -20.736
Base-Backbone interact. energy: -0.344
local terms energy: -47.860155
where:
bonds (distance) C4'-P energy: -5.157
bonds (distance) P-C4' energy: -19.096
flat angles C4'-P-C4' energy: -11.364
flat angles P-C4'-P energy: -8.726
tors. eta vs tors. theta energy: -3.516
Dist. restrs. and SS energy: 7.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -118.942898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.942898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.162929 (E_RNA)
where:
Base-Base interactions energy: -76.445
where: short stacking energy: -21.158
Base-Backbone interact. energy: -0.337
local terms energy: -52.408468
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -15.228
flat angles C4'-P-C4' energy: -11.387
flat angles P-C4'-P energy: -5.712
tors. eta vs tors. theta energy: 0.579
Dist. restrs. and SS energy: 8.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -240.614986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.614986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.614986 (E_RNA)
where:
Base-Base interactions energy: -154.959
where: short stacking energy: -69.848
Base-Backbone interact. energy: -0.742
local terms energy: -85.089992
where:
bonds (distance) C4'-P energy: -15.876
bonds (distance) P-C4' energy: -17.739
flat angles C4'-P-C4' energy: -19.633
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -20.526
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -230.102079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.102079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.596983 (E_RNA)
where:
Base-Base interactions energy: -150.192
where: short stacking energy: -64.553
Base-Backbone interact. energy: -0.406
local terms energy: -81.703199
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -15.325
flat angles C4'-P-C4' energy: -18.247
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -17.599
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -202.098695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.098695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.415357 (E_RNA)
where:
Base-Base interactions energy: -138.326
where: short stacking energy: -51.668
Base-Backbone interact. energy: -0.125
local terms energy: -64.963941
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -17.163
flat angles C4'-P-C4' energy: -11.121
flat angles P-C4'-P energy: -8.956
tors. eta vs tors. theta energy: -10.268
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -208.157306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.157306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.208102 (E_RNA)
where:
Base-Base interactions energy: -136.385
where: short stacking energy: -53.460
Base-Backbone interact. energy: -0.687
local terms energy: -71.136297
where:
bonds (distance) C4'-P energy: -11.570
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -11.534
flat angles P-C4'-P energy: -14.442
tors. eta vs tors. theta energy: -12.749
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -167.797241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.797241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.137347 (E_RNA)
where:
Base-Base interactions energy: -107.066
where: short stacking energy: -35.882
Base-Backbone interact. energy: -0.595
local terms energy: -62.477053
where:
bonds (distance) C4'-P energy: -17.474
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -8.609
flat angles P-C4'-P energy: -7.638
tors. eta vs tors. theta energy: -8.141
Dist. restrs. and SS energy: 2.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -175.609993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.609993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.001989 (E_RNA)
where:
Base-Base interactions energy: -114.942
where: short stacking energy: -45.391
Base-Backbone interact. energy: -0.027
local terms energy: -63.033468
where:
bonds (distance) C4'-P energy: -14.621
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -14.416
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -11.244
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -129.180047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.180047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.641271 (E_RNA)
where:
Base-Base interactions energy: -77.630
where: short stacking energy: -26.624
Base-Backbone interact. energy: -0.255
local terms energy: -55.893940
where:
bonds (distance) C4'-P energy: -9.620
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -15.309
flat angles P-C4'-P energy: -12.055
tors. eta vs tors. theta energy: -1.470
Dist. restrs. and SS energy: 4.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -103.935110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.935110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.283964 (E_RNA)
where:
Base-Base interactions energy: -57.838
where: short stacking energy: -20.950
Base-Backbone interact. energy: 0.746
local terms energy: -51.495558
where:
bonds (distance) C4'-P energy: -13.423
bonds (distance) P-C4' energy: -12.216
flat angles C4'-P-C4' energy: -8.830
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -1.628
Dist. restrs. and SS energy: 4.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -237.814904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.814904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.022193 (E_RNA)
where:
Base-Base interactions energy: -154.863
where: short stacking energy: -71.455
Base-Backbone interact. energy: -0.749
local terms energy: -82.410172
where:
bonds (distance) C4'-P energy: -11.267
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -18.283
flat angles P-C4'-P energy: -14.948
tors. eta vs tors. theta energy: -21.542
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: 2, replica: 8
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -226.356168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.356168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.419296 (E_RNA)
where:
Base-Base interactions energy: -147.898
where: short stacking energy: -67.532
Base-Backbone interact. energy: -0.234
local terms energy: -79.762243
where:
bonds (distance) C4'-P energy: -15.233
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -18.043
flat angles P-C4'-P energy: -11.940
tors. eta vs tors. theta energy: -15.322
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -210.301838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.301838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.819606 (E_RNA)
where:
Base-Base interactions energy: -140.111
where: short stacking energy: -60.819
Base-Backbone interact. energy: -0.457
local terms energy: -70.251102
where:
bonds (distance) C4'-P energy: -11.934
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -16.601
flat angles P-C4'-P energy: -5.429
tors. eta vs tors. theta energy: -19.758
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -200.563261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.563261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.265856 (E_RNA)
where:
Base-Base interactions energy: -137.933
where: short stacking energy: -56.867
Base-Backbone interact. energy: -1.052
local terms energy: -62.281193
where:
bonds (distance) C4'-P energy: -18.976
bonds (distance) P-C4' energy: -11.542
flat angles C4'-P-C4' energy: -10.155
flat angles P-C4'-P energy: -8.903
tors. eta vs tors. theta energy: -12.706
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -169.864893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.864893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.165565 (E_RNA)
where:
Base-Base interactions energy: -121.291
where: short stacking energy: -40.932
Base-Backbone interact. energy: -0.716
local terms energy: -51.157874
where:
bonds (distance) C4'-P energy: -13.019
bonds (distance) P-C4' energy: -12.501
flat angles C4'-P-C4' energy: -14.901
flat angles P-C4'-P energy: -0.620
tors. eta vs tors. theta energy: -10.117
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -189.750647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.750647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.184145 (E_RNA)
where:
Base-Base interactions energy: -122.255
where: short stacking energy: -50.781
Base-Backbone interact. energy: -0.199
local terms energy: -69.730283
where:
bonds (distance) C4'-P energy: -15.044
bonds (distance) P-C4' energy: -10.986
flat angles C4'-P-C4' energy: -14.336
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -16.359
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -125.264788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.264788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.737076 (E_RNA)
where:
Base-Base interactions energy: -85.072
where: short stacking energy: -16.913
Base-Backbone interact. energy: 1.609
local terms energy: -43.703737
where:
bonds (distance) C4'-P energy: -15.357
bonds (distance) P-C4' energy: -17.671
flat angles C4'-P-C4' energy: -9.132
flat angles P-C4'-P energy: -4.438
tors. eta vs tors. theta energy: 2.895
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -106.010312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.010312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.646700 (E_RNA)
where:
Base-Base interactions energy: -67.082
where: short stacking energy: -24.169
Base-Backbone interact. energy: 0.621
local terms energy: -48.790072
where:
bonds (distance) C4'-P energy: -17.032
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -9.290
flat angles P-C4'-P energy: -4.233
tors. eta vs tors. theta energy: -3.620
Dist. restrs. and SS energy: 8.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -240.085922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.085922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.087913 (E_RNA)
where:
Base-Base interactions energy: -157.720
where: short stacking energy: -70.112
Base-Backbone interact. energy: -0.898
local terms energy: -82.053027
where:
bonds (distance) C4'-P energy: -18.040
bonds (distance) P-C4' energy: -12.760
flat angles C4'-P-C4' energy: -17.413
flat angles P-C4'-P energy: -15.681
tors. eta vs tors. theta energy: -18.159
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -214.441746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.441746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.572318 (E_RNA)
where:
Base-Base interactions energy: -137.492
where: short stacking energy: -59.321
Base-Backbone interact. energy: -0.198
local terms energy: -80.031973
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -17.020
flat angles C4'-P-C4' energy: -17.114
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -16.386
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -202.490300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.490300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.114763 (E_RNA)
where:
Base-Base interactions energy: -134.182
where: short stacking energy: -49.687
Base-Backbone interact. energy: -0.518
local terms energy: -68.415271
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -17.126
flat angles C4'-P-C4' energy: -18.573
flat angles P-C4'-P energy: -9.208
tors. eta vs tors. theta energy: -11.095
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -190.470475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.470475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.059312 (E_RNA)
where:
Base-Base interactions energy: -128.150
where: short stacking energy: -49.438
Base-Backbone interact. energy: -0.536
local terms energy: -62.373178
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -14.336
flat angles P-C4'-P energy: -7.626
tors. eta vs tors. theta energy: -9.400
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -188.269061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.269061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.887235 (E_RNA)
where:
Base-Base interactions energy: -129.145
where: short stacking energy: -59.726
Base-Backbone interact. energy: -1.262
local terms energy: -63.480150
where:
bonds (distance) C4'-P energy: -11.066
bonds (distance) P-C4' energy: -11.607
flat angles C4'-P-C4' energy: -15.007
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -14.281
Dist. restrs. and SS energy: 5.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -176.204276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.204276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.918538 (E_RNA)
where:
Base-Base interactions energy: -117.826
where: short stacking energy: -40.872
Base-Backbone interact. energy: -0.679
local terms energy: -58.458458
where:
bonds (distance) C4'-P energy: -9.504
bonds (distance) P-C4' energy: -13.799
flat angles C4'-P-C4' energy: -11.963
flat angles P-C4'-P energy: -11.575
tors. eta vs tors. theta energy: -11.618
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -102.351468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.351468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.691156 (E_RNA)
where:
Base-Base interactions energy: -66.206
where: short stacking energy: -32.016
Base-Backbone interact. energy: -0.444
local terms energy: -50.041865
where:
bonds (distance) C4'-P energy: -11.298
bonds (distance) P-C4' energy: -7.311
flat angles C4'-P-C4' energy: -18.072
flat angles P-C4'-P energy: -8.168
tors. eta vs tors. theta energy: -5.192
Dist. restrs. and SS energy: 14.340 (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: 2
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -117.212782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.212782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.391087 (E_RNA)
where:
Base-Base interactions energy: -73.555
where: short stacking energy: -20.583
Base-Backbone interact. energy: -0.672
local terms energy: -49.683118
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -14.092
flat angles C4'-P-C4' energy: -9.283
flat angles P-C4'-P energy: -9.769
tors. eta vs tors. theta energy: -1.943
Dist. restrs. and SS energy: 6.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -239.106137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.106137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.219812 (E_RNA)
where:
Base-Base interactions energy: -158.732
where: short stacking energy: -70.193
Base-Backbone interact. energy: 0.218
local terms energy: -80.713793
where:
bonds (distance) C4'-P energy: -11.049
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -21.320
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -18.318
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -220.897692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.897692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.650823 (E_RNA)
where:
Base-Base interactions energy: -134.901
where: short stacking energy: -56.634
Base-Backbone interact. energy: -0.388
local terms energy: -86.748257
where:
bonds (distance) C4'-P energy: -20.044
bonds (distance) P-C4' energy: -17.783
flat angles C4'-P-C4' energy: -17.784
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -17.306
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -210.550120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.550120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.199624 (E_RNA)
where:
Base-Base interactions energy: -127.700
where: short stacking energy: -51.263
Base-Backbone interact. energy: -1.988
local terms energy: -81.511175
where:
bonds (distance) C4'-P energy: -15.789
bonds (distance) P-C4' energy: -20.254
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -16.816
tors. eta vs tors. theta energy: -11.692
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: 4
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -195.338695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.248407 (E_RNA)
where:
Base-Base interactions energy: -125.166
where: short stacking energy: -51.082
Base-Backbone interact. energy: -1.344
local terms energy: -72.959587
where:
bonds (distance) C4'-P energy: -17.457
bonds (distance) P-C4' energy: -17.053
flat angles C4'-P-C4' energy: -13.570
flat angles P-C4'-P energy: -8.762
tors. eta vs tors. theta energy: -16.118
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -174.194206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.194206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.761002 (E_RNA)
where:
Base-Base interactions energy: -111.652
where: short stacking energy: -39.714
Base-Backbone interact. energy: -1.494
local terms energy: -62.615004
where:
bonds (distance) C4'-P energy: -15.030
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -10.368
flat angles P-C4'-P energy: -12.154
tors. eta vs tors. theta energy: -7.494
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -173.983917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.983917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.159472 (E_RNA)
where:
Base-Base interactions energy: -117.212
where: short stacking energy: -41.157
Base-Backbone interact. energy: -0.374
local terms energy: -57.573282
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -10.929
flat angles C4'-P-C4' energy: -8.627
flat angles P-C4'-P energy: -6.140
tors. eta vs tors. theta energy: -13.845
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -87.170648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.170648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.510058 (E_RNA)
where:
Base-Base interactions energy: -53.076
where: short stacking energy: -23.892
Base-Backbone interact. energy: 1.181
local terms energy: -45.615435
where:
bonds (distance) C4'-P energy: -14.435
bonds (distance) P-C4' energy: -14.642
flat angles C4'-P-C4' energy: -11.629
flat angles P-C4'-P energy: -5.612
tors. eta vs tors. theta energy: 0.702
Dist. restrs. and SS energy: 10.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -102.131013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.131013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.258518 (E_RNA)
where:
Base-Base interactions energy: -63.174
where: short stacking energy: -31.374
Base-Backbone interact. energy: -0.575
local terms energy: -49.509992
where:
bonds (distance) C4'-P energy: -13.230
bonds (distance) P-C4' energy: -15.708
flat angles C4'-P-C4' energy: -8.243
flat angles P-C4'-P energy: -9.150
tors. eta vs tors. theta energy: -3.179
Dist. restrs. and SS energy: 11.128 (S_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: 228
Temperature: 0.900000
Total energy: -228.289431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.289431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.783561 (E_RNA)
where:
Base-Base interactions energy: -153.042
where: short stacking energy: -62.981
Base-Backbone interact. energy: 0.072
local terms energy: -76.910326
where:
bonds (distance) C4'-P energy: -17.027
bonds (distance) P-C4' energy: -14.704
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -19.389
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -223.000987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.000987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.104974 (E_RNA)
where:
Base-Base interactions energy: -146.189
where: short stacking energy: -61.911
Base-Backbone interact. energy: 0.871
local terms energy: -78.030509
where:
bonds (distance) C4'-P energy: -15.192
bonds (distance) P-C4' energy: -16.980
flat angles C4'-P-C4' energy: -15.496
flat angles P-C4'-P energy: -14.604
tors. eta vs tors. theta energy: -15.758
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -212.392644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.392644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.438909 (E_RNA)
where:
Base-Base interactions energy: -145.089
where: short stacking energy: -52.731
Base-Backbone interact. energy: -0.924
local terms energy: -68.425894
where:
bonds (distance) C4'-P energy: -9.088
bonds (distance) P-C4' energy: -16.669
flat angles C4'-P-C4' energy: -14.975
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -15.896
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -194.761177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.761177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.924188 (E_RNA)
where:
Base-Base interactions energy: -124.173
where: short stacking energy: -47.330
Base-Backbone interact. energy: 0.585
local terms energy: -71.336351
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -6.936
tors. eta vs tors. theta energy: -11.263
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: 228
Temperature: 1.157143
Total energy: -204.524134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.524134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.134187 (E_RNA)
where:
Base-Base interactions energy: -133.126
where: short stacking energy: -63.115
Base-Backbone interact. energy: -0.636
local terms energy: -71.371906
where:
bonds (distance) C4'-P energy: -16.765
bonds (distance) P-C4' energy: -15.753
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -8.986
tors. eta vs tors. theta energy: -12.277
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -170.409815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.409815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.418363 (E_RNA)
where:
Base-Base interactions energy: -103.573
where: short stacking energy: -36.883
Base-Backbone interact. energy: -1.040
local terms energy: -66.804725
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -15.298
flat angles C4'-P-C4' energy: -14.631
flat angles P-C4'-P energy: -9.505
tors. eta vs tors. theta energy: -10.482
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -102.686640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.686640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.441155 (E_RNA)
where:
Base-Base interactions energy: -59.608
where: short stacking energy: -21.184
Base-Backbone interact. energy: 0.517
local terms energy: -50.901651
where:
bonds (distance) C4'-P energy: -11.275
bonds (distance) P-C4' energy: -20.566
flat angles C4'-P-C4' energy: -15.289
flat angles P-C4'-P energy: 0.247
tors. eta vs tors. theta energy: -4.018
Dist. restrs. and SS energy: 6.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -91.573072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.573072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.964900 (E_RNA)
where:
Base-Base interactions energy: -50.274
where: short stacking energy: -15.692
Base-Backbone interact. energy: -0.813
local terms energy: -50.420105
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -5.623
flat angles P-C4'-P energy: -11.769
tors. eta vs tors. theta energy: 0.605
Dist. restrs. and SS energy: 9.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -236.931467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.931467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.172502 (E_RNA)
where:
Base-Base interactions energy: -158.489
where: short stacking energy: -67.404
Base-Backbone interact. energy: -0.070
local terms energy: -79.311680
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -16.508
flat angles C4'-P-C4' energy: -15.665
flat angles P-C4'-P energy: -9.196
tors. eta vs tors. theta energy: -19.654
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -221.134303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.134303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.158549 (E_RNA)
where:
Base-Base interactions energy: -146.356
where: short stacking energy: -57.531
Base-Backbone interact. energy: -0.409
local terms energy: -75.399239
where:
bonds (distance) C4'-P energy: -13.978
bonds (distance) P-C4' energy: -16.826
flat angles C4'-P-C4' energy: -17.535
flat angles P-C4'-P energy: -13.153
tors. eta vs tors. theta energy: -13.907
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -203.670732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.670732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.129963 (E_RNA)
where:
Base-Base interactions energy: -133.698
where: short stacking energy: -56.179
Base-Backbone interact. energy: -1.005
local terms energy: -72.426998
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -14.169
flat angles C4'-P-C4' energy: -16.435
flat angles P-C4'-P energy: -9.209
tors. eta vs tors. theta energy: -17.356
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -195.780016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.780016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.230243 (E_RNA)
where:
Base-Base interactions energy: -132.472
where: short stacking energy: -49.964
Base-Backbone interact. energy: -1.408
local terms energy: -62.350614
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -15.977
flat angles C4'-P-C4' energy: -10.818
flat angles P-C4'-P energy: -9.354
tors. eta vs tors. theta energy: -8.821
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -194.611565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.611565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.441692 (E_RNA)
where:
Base-Base interactions energy: -126.850
where: short stacking energy: -47.309
Base-Backbone interact. energy: -0.371
local terms energy: -68.221210
where:
bonds (distance) C4'-P energy: -9.466
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -15.049
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -15.901
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -161.461176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.461176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.037324 (E_RNA)
where:
Base-Base interactions energy: -109.521
where: short stacking energy: -40.999
Base-Backbone interact. energy: -0.771
local terms energy: -52.745143
where:
bonds (distance) C4'-P energy: -9.059
bonds (distance) P-C4' energy: -14.396
flat angles C4'-P-C4' energy: -14.399
flat angles P-C4'-P energy: -4.070
tors. eta vs tors. theta energy: -10.820
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -101.657700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.657700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.218294 (E_RNA)
where:
Base-Base interactions energy: -62.652
where: short stacking energy: -24.991
Base-Backbone interact. energy: -0.245
local terms energy: -45.593560
where:
bonds (distance) C4'-P energy: -12.177
bonds (distance) P-C4' energy: -20.412
flat angles C4'-P-C4' energy: -2.730
flat angles P-C4'-P energy: -10.547
tors. eta vs tors. theta energy: 0.273
Dist. restrs. and SS energy: 6.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -101.719621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.719621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.939005 (E_RNA)
where:
Base-Base interactions energy: -75.600
where: short stacking energy: -19.725
Base-Backbone interact. energy: -0.536
local terms energy: -34.803157
where:
bonds (distance) C4'-P energy: -5.352
bonds (distance) P-C4' energy: -7.776
flat angles C4'-P-C4' energy: -10.957
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -0.059
Dist. restrs. and SS energy: 9.219 (S_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: 230
Temperature: 0.900000
Total energy: -237.887740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.887740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.153660 (E_RNA)
where:
Base-Base interactions energy: -154.023
where: short stacking energy: -66.905
Base-Backbone interact. energy: -0.278
local terms energy: -84.182700
where:
bonds (distance) C4'-P energy: -15.999
bonds (distance) P-C4' energy: -19.132
flat angles C4'-P-C4' energy: -17.202
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -20.542
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -228.301495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.301495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.492322 (E_RNA)
where:
Base-Base interactions energy: -151.635
where: short stacking energy: -65.028
Base-Backbone interact. energy: -0.337
local terms energy: -77.181208
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -17.776
flat angles C4'-P-C4' energy: -13.278
flat angles P-C4'-P energy: -12.040
tors. eta vs tors. theta energy: -17.346
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -200.806093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.806093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.013736 (E_RNA)
where:
Base-Base interactions energy: -133.502
where: short stacking energy: -57.311
Base-Backbone interact. energy: -0.734
local terms energy: -70.509852
where:
bonds (distance) C4'-P energy: -14.074
bonds (distance) P-C4' energy: -15.885
flat angles C4'-P-C4' energy: -18.181
flat angles P-C4'-P energy: -8.693
tors. eta vs tors. theta energy: -13.676
Dist. restrs. and SS energy: 3.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -206.194464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.194464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.245505 (E_RNA)
where:
Base-Base interactions energy: -135.163
where: short stacking energy: -50.856
Base-Backbone interact. energy: -0.738
local terms energy: -72.176618
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -15.286
flat angles C4'-P-C4' energy: -14.862
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -12.811
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -193.015782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.015782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.963998 (E_RNA)
where:
Base-Base interactions energy: -122.892
where: short stacking energy: -53.409
Base-Backbone interact. energy: -0.568
local terms energy: -71.504231
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -12.486
flat angles P-C4'-P energy: -9.728
tors. eta vs tors. theta energy: -16.317
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: 6, replica: 1
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -177.801424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.801424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.484278 (E_RNA)
where:
Base-Base interactions energy: -111.353
where: short stacking energy: -37.982
Base-Backbone interact. energy: -1.253
local terms energy: -65.877821
where:
bonds (distance) C4'-P energy: -14.914
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -13.653
flat angles P-C4'-P energy: -10.555
tors. eta vs tors. theta energy: -8.680
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: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -137.028921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.028921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.713140 (E_RNA)
where:
Base-Base interactions energy: -92.010
where: short stacking energy: -29.273
Base-Backbone interact. energy: -0.375
local terms energy: -53.634055
where:
bonds (distance) C4'-P energy: -13.415
bonds (distance) P-C4' energy: -11.440
flat angles C4'-P-C4' energy: -12.501
flat angles P-C4'-P energy: -7.929
tors. eta vs tors. theta energy: -8.350
Dist. restrs. and SS energy: 8.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -102.520566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.520566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.243006 (E_RNA)
where:
Base-Base interactions energy: -57.051
where: short stacking energy: -18.970
Base-Backbone interact. energy: 0.709
local terms energy: -54.900300
where:
bonds (distance) C4'-P energy: -11.044
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -11.581
flat angles P-C4'-P energy: -7.027
tors. eta vs tors. theta energy: -9.262
Dist. restrs. and SS energy: 8.722 (S_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: 231
Temperature: 0.900000
Total energy: -243.004083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.004083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.177568 (E_RNA)
where:
Base-Base interactions energy: -156.346
where: short stacking energy: -69.558
Base-Backbone interact. energy: -0.309
local terms energy: -87.019471
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -19.196
flat angles P-C4'-P energy: -13.111
tors. eta vs tors. theta energy: -22.209
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -230.521016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.055146 (E_RNA)
where:
Base-Base interactions energy: -144.273
where: short stacking energy: -65.929
Base-Backbone interact. energy: -0.462
local terms energy: -86.319382
where:
bonds (distance) C4'-P energy: -17.285
bonds (distance) P-C4' energy: -20.009
flat angles C4'-P-C4' energy: -18.957
flat angles P-C4'-P energy: -11.432
tors. eta vs tors. theta energy: -18.636
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -205.799499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.799499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.601757 (E_RNA)
where:
Base-Base interactions energy: -136.681
where: short stacking energy: -63.262
Base-Backbone interact. energy: -1.185
local terms energy: -71.736149
where:
bonds (distance) C4'-P energy: -11.149
bonds (distance) P-C4' energy: -13.184
flat angles C4'-P-C4' energy: -14.573
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -17.272
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: 4, replica: 7
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -192.572291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.572291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.850490 (E_RNA)
where:
Base-Base interactions energy: -128.989
where: short stacking energy: -49.325
Base-Backbone interact. energy: -0.222
local terms energy: -63.639158
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -9.334
flat angles C4'-P-C4' energy: -15.822
flat angles P-C4'-P energy: -8.478
tors. eta vs tors. theta energy: -11.431
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: 5, replica: 3
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -188.467925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.467925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.861377 (E_RNA)
where:
Base-Base interactions energy: -124.449
where: short stacking energy: -50.219
Base-Backbone interact. energy: -0.515
local terms energy: -66.897381
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -11.461
flat angles P-C4'-P energy: -8.607
tors. eta vs tors. theta energy: -15.370
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -186.923376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.923376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.758881 (E_RNA)
where:
Base-Base interactions energy: -125.162
where: short stacking energy: -45.762
Base-Backbone interact. energy: -0.918
local terms energy: -61.679202
where:
bonds (distance) C4'-P energy: -12.070
bonds (distance) P-C4' energy: -10.705
flat angles C4'-P-C4' energy: -16.342
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -10.569
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: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -154.898021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.898021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.248203 (E_RNA)
where:
Base-Base interactions energy: -100.444
where: short stacking energy: -37.072
Base-Backbone interact. energy: 0.173
local terms energy: -58.976983
where:
bonds (distance) C4'-P energy: -9.628
bonds (distance) P-C4' energy: -16.807
flat angles C4'-P-C4' energy: -13.156
flat angles P-C4'-P energy: -8.793
tors. eta vs tors. theta energy: -10.593
Dist. restrs. and SS energy: 4.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -91.414596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.414596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.900959 (E_RNA)
where:
Base-Base interactions energy: -56.344
where: short stacking energy: -23.293
Base-Backbone interact. energy: 0.163
local terms energy: -40.720420
where:
bonds (distance) C4'-P energy: -10.344
bonds (distance) P-C4' energy: -10.573
flat angles C4'-P-C4' energy: -11.846
flat angles P-C4'-P energy: -5.034
tors. eta vs tors. theta energy: -2.923
Dist. restrs. and SS energy: 5.486 (S_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: 232
Temperature: 0.900000
Total energy: -239.054700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.054700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.260420 (E_RNA)
where:
Base-Base interactions energy: -156.973
where: short stacking energy: -71.745
Base-Backbone interact. energy: -0.347
local terms energy: -81.940769
where:
bonds (distance) C4'-P energy: -14.157
bonds (distance) P-C4' energy: -16.026
flat angles C4'-P-C4' energy: -20.582
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -17.725
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -217.487945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.487945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.573812 (E_RNA)
where:
Base-Base interactions energy: -146.564
where: short stacking energy: -61.816
Base-Backbone interact. energy: 0.204
local terms energy: -72.238142
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -18.435
flat angles P-C4'-P energy: -11.098
tors. eta vs tors. theta energy: -11.094
Dist. restrs. and SS energy: 0.086 (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: 232
Temperature: 1.028571
Total energy: -190.072674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.072674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.404696 (E_RNA)
where:
Base-Base interactions energy: -124.948
where: short stacking energy: -38.279
Base-Backbone interact. energy: -1.912
local terms energy: -64.890681
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -12.204
flat angles P-C4'-P energy: -8.905
tors. eta vs tors. theta energy: -9.710
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -196.783984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.783984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.325955 (E_RNA)
where:
Base-Base interactions energy: -129.606
where: short stacking energy: -48.817
Base-Backbone interact. energy: -0.645
local terms energy: -67.075313
where:
bonds (distance) C4'-P energy: -13.345
bonds (distance) P-C4' energy: -16.555
flat angles C4'-P-C4' energy: -16.248
flat angles P-C4'-P energy: -10.874
tors. eta vs tors. theta energy: -10.053
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -189.587929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.587929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.111400 (E_RNA)
where:
Base-Base interactions energy: -126.569
where: short stacking energy: -54.148
Base-Backbone interact. energy: -1.440
local terms energy: -62.102446
where:
bonds (distance) C4'-P energy: -15.757
bonds (distance) P-C4' energy: -15.796
flat angles C4'-P-C4' energy: -15.474
flat angles P-C4'-P energy: -5.306
tors. eta vs tors. theta energy: -9.770
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -199.791976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.791976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.177030 (E_RNA)
where:
Base-Base interactions energy: -132.137
where: short stacking energy: -53.414
Base-Backbone interact. energy: -0.710
local terms energy: -67.330123
where:
bonds (distance) C4'-P energy: -12.852
bonds (distance) P-C4' energy: -16.749
flat angles C4'-P-C4' energy: -15.619
flat angles P-C4'-P energy: -4.729
tors. eta vs tors. theta energy: -17.382
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -103.566118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.566118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.843318 (E_RNA)
where:
Base-Base interactions energy: -62.361
where: short stacking energy: -13.748
Base-Backbone interact. energy: -0.335
local terms energy: -50.646615
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -15.843
flat angles C4'-P-C4' energy: -11.640
flat angles P-C4'-P energy: -8.553
tors. eta vs tors. theta energy: 0.387
Dist. restrs. and SS energy: 9.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -154.140106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.140106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.684771 (E_RNA)
where:
Base-Base interactions energy: -101.019
where: short stacking energy: -36.659
Base-Backbone interact. energy: -0.887
local terms energy: -58.843306
where:
bonds (distance) C4'-P energy: -12.019
bonds (distance) P-C4' energy: -9.776
flat angles C4'-P-C4' energy: -14.264
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -9.328
Dist. restrs. and SS energy: 6.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -233.575792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.575792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.702007 (E_RNA)
where:
Base-Base interactions energy: -154.710
where: short stacking energy: -71.332
Base-Backbone interact. energy: 1.525
local terms energy: -80.517298
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -10.127
tors. eta vs tors. theta energy: -18.968
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -222.200827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.200827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.552306 (E_RNA)
where:
Base-Base interactions energy: -152.154
where: short stacking energy: -66.288
Base-Backbone interact. energy: 0.198
local terms energy: -71.809852
where:
bonds (distance) C4'-P energy: -7.886
bonds (distance) P-C4' energy: -19.108
flat angles C4'-P-C4' energy: -16.710
flat angles P-C4'-P energy: -14.932
tors. eta vs tors. theta energy: -13.173
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -199.155394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.155394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.291958 (E_RNA)
where:
Base-Base interactions energy: -129.026
where: short stacking energy: -43.793
Base-Backbone interact. energy: -0.826
local terms energy: -69.439435
where:
bonds (distance) C4'-P energy: -18.620
bonds (distance) P-C4' energy: -16.287
flat angles C4'-P-C4' energy: -13.362
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -6.746
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: 1
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -193.616097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.616097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.710846 (E_RNA)
where:
Base-Base interactions energy: -128.594
where: short stacking energy: -40.509
Base-Backbone interact. energy: 1.321
local terms energy: -67.437801
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -16.279
flat angles C4'-P-C4' energy: -16.241
flat angles P-C4'-P energy: -8.966
tors. eta vs tors. theta energy: -8.853
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -199.205909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.205909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.287875 (E_RNA)
where:
Base-Base interactions energy: -126.045
where: short stacking energy: -44.788
Base-Backbone interact. energy: -0.627
local terms energy: -72.615963
where:
bonds (distance) C4'-P energy: -14.253
bonds (distance) P-C4' energy: -14.693
flat angles C4'-P-C4' energy: -16.861
flat angles P-C4'-P energy: -13.848
tors. eta vs tors. theta energy: -12.960
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -192.776874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.776874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.311136 (E_RNA)
where:
Base-Base interactions energy: -115.664
where: short stacking energy: -45.837
Base-Backbone interact. energy: -0.691
local terms energy: -76.956558
where:
bonds (distance) C4'-P energy: -17.071
bonds (distance) P-C4' energy: -18.082
flat angles C4'-P-C4' energy: -18.313
flat angles P-C4'-P energy: -8.544
tors. eta vs tors. theta energy: -14.947
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -116.418163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.418163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.163706 (E_RNA)
where:
Base-Base interactions energy: -70.935
where: short stacking energy: -27.201
Base-Backbone interact. energy: 0.069
local terms energy: -60.297815
where:
bonds (distance) C4'-P energy: -11.826
bonds (distance) P-C4' energy: -17.300
flat angles C4'-P-C4' energy: -16.408
flat angles P-C4'-P energy: -9.028
tors. eta vs tors. theta energy: -5.736
Dist. restrs. and SS energy: 14.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -159.050044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.050044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.863390 (E_RNA)
where:
Base-Base interactions energy: -102.240
where: short stacking energy: -46.807
Base-Backbone interact. energy: -0.148
local terms energy: -63.475594
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -13.546
flat angles C4'-P-C4' energy: -16.348
flat angles P-C4'-P energy: -8.364
tors. eta vs tors. theta energy: -8.953
Dist. restrs. and SS energy: 6.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -236.953511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.953511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.208168 (E_RNA)
where:
Base-Base interactions energy: -157.584
where: short stacking energy: -70.826
Base-Backbone interact. energy: -0.126
local terms energy: -79.498563
where:
bonds (distance) C4'-P energy: -16.478
bonds (distance) P-C4' energy: -13.015
flat angles C4'-P-C4' energy: -17.899
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: -20.388
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: 5
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -209.158111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.158111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.409218 (E_RNA)
where:
Base-Base interactions energy: -135.675
where: short stacking energy: -49.040
Base-Backbone interact. energy: -0.428
local terms energy: -74.029362
where:
bonds (distance) C4'-P energy: -15.420
bonds (distance) P-C4' energy: -17.743
flat angles C4'-P-C4' energy: -13.542
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -13.374
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -205.471150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.355924 (E_RNA)
where:
Base-Base interactions energy: -133.708
where: short stacking energy: -49.869
Base-Backbone interact. energy: 0.992
local terms energy: -73.639310
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -17.482
flat angles C4'-P-C4' energy: -14.490
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -10.007
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: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -209.965143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.965143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.182201 (E_RNA)
where:
Base-Base interactions energy: -134.466
where: short stacking energy: -50.162
Base-Backbone interact. energy: 0.354
local terms energy: -76.071156
where:
bonds (distance) C4'-P energy: -20.073
bonds (distance) P-C4' energy: -14.860
flat angles C4'-P-C4' energy: -17.773
flat angles P-C4'-P energy: -10.444
tors. eta vs tors. theta energy: -12.921
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -186.262470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.262470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.736852 (E_RNA)
where:
Base-Base interactions energy: -125.243
where: short stacking energy: -45.829
Base-Backbone interact. energy: 1.879
local terms energy: -64.373111
where:
bonds (distance) C4'-P energy: -13.247
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -13.508
flat angles P-C4'-P energy: -8.565
tors. eta vs tors. theta energy: -9.168
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -180.871592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.871592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.005184 (E_RNA)
where:
Base-Base interactions energy: -112.988
where: short stacking energy: -46.249
Base-Backbone interact. energy: -0.525
local terms energy: -68.491664
where:
bonds (distance) C4'-P energy: -18.566
bonds (distance) P-C4' energy: -9.771
flat angles C4'-P-C4' energy: -16.970
flat angles P-C4'-P energy: -9.716
tors. eta vs tors. theta energy: -13.469
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: 234
Temperature: 1.285714
Total energy: -120.238746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.238746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.360587 (E_RNA)
where:
Base-Base interactions energy: -82.763
where: short stacking energy: -23.855
Base-Backbone interact. energy: -0.790
local terms energy: -46.404177
where:
bonds (distance) C4'-P energy: -12.488
bonds (distance) P-C4' energy: -15.545
flat angles C4'-P-C4' energy: -4.936
flat angles P-C4'-P energy: -7.372
tors. eta vs tors. theta energy: -6.063
Dist. restrs. and SS energy: 8.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -95.746678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.746678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.540931 (E_RNA)
where:
Base-Base interactions energy: -55.448
where: short stacking energy: -21.872
Base-Backbone interact. energy: -0.746
local terms energy: -49.752804
where:
bonds (distance) C4'-P energy: -10.314
bonds (distance) P-C4' energy: -7.744
flat angles C4'-P-C4' energy: -14.667
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: -4.722
Dist. restrs. and SS energy: 9.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -233.752660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.752660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.023494 (E_RNA)
where:
Base-Base interactions energy: -157.270
where: short stacking energy: -73.467
Base-Backbone interact. energy: -0.389
local terms energy: -76.591044
where:
bonds (distance) C4'-P energy: -12.087
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -18.394
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -18.606
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -215.321959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.321959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.431066 (E_RNA)
where:
Base-Base interactions energy: -139.795
where: short stacking energy: -54.451
Base-Backbone interact. energy: -0.505
local terms energy: -75.540912
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -17.697
flat angles C4'-P-C4' energy: -17.744
flat angles P-C4'-P energy: -14.218
tors. eta vs tors. theta energy: -12.520
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -184.018181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.018181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.902412 (E_RNA)
where:
Base-Base interactions energy: -121.812
where: short stacking energy: -50.716
Base-Backbone interact. energy: -1.039
local terms energy: -64.114599
where:
bonds (distance) C4'-P energy: -9.575
bonds (distance) P-C4' energy: -18.286
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -11.163
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -199.364125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.364125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.559500 (E_RNA)
where:
Base-Base interactions energy: -135.020
where: short stacking energy: -52.804
Base-Backbone interact. energy: -0.205
local terms energy: -64.334539
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -14.625
flat angles C4'-P-C4' energy: -12.096
flat angles P-C4'-P energy: -9.781
tors. eta vs tors. theta energy: -14.016
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: 7
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -187.692675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.692675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.603068 (E_RNA)
where:
Base-Base interactions energy: -123.904
where: short stacking energy: -49.285
Base-Backbone interact. energy: 0.951
local terms energy: -65.650155
where:
bonds (distance) C4'-P energy: -14.353
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -12.637
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -9.142
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -189.011643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.011643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.610158 (E_RNA)
where:
Base-Base interactions energy: -118.836
where: short stacking energy: -40.319
Base-Backbone interact. energy: -0.158
local terms energy: -70.616386
where:
bonds (distance) C4'-P energy: -11.553
bonds (distance) P-C4' energy: -18.347
flat angles C4'-P-C4' energy: -18.539
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -11.852
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -125.805373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.805373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.998345 (E_RNA)
where:
Base-Base interactions energy: -76.856
where: short stacking energy: -35.485
Base-Backbone interact. energy: -0.896
local terms energy: -57.705507
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -10.825
flat angles P-C4'-P energy: -9.825
tors. eta vs tors. theta energy: -7.897
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.460 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -87.408031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.408031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.173148 (E_RNA)
where:
Base-Base interactions energy: -50.441
where: short stacking energy: -12.181
Base-Backbone interact. energy: -1.412
local terms energy: -47.777495
where:
bonds (distance) C4'-P energy: -12.173
bonds (distance) P-C4' energy: -14.819
flat angles C4'-P-C4' energy: -15.335
flat angles P-C4'-P energy: -5.363
tors. eta vs tors. theta energy: -0.088
Dist. restrs. and SS energy: 11.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -232.380916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.380916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.616675 (E_RNA)
where:
Base-Base interactions energy: -149.686
where: short stacking energy: -66.268
Base-Backbone interact. energy: -0.179
local terms energy: -82.751703
where:
bonds (distance) C4'-P energy: -13.991
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -16.016
flat angles P-C4'-P energy: -16.052
tors. eta vs tors. theta energy: -16.785
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: 5
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -222.937331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.937331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.944900 (E_RNA)
where:
Base-Base interactions energy: -145.604
where: short stacking energy: -65.340
Base-Backbone interact. energy: -0.788
local terms energy: -77.552727
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -14.860
flat angles P-C4'-P energy: -15.062
tors. eta vs tors. theta energy: -16.405
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: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -203.116351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.116351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.067208 (E_RNA)
where:
Base-Base interactions energy: -141.461
where: short stacking energy: -57.367
Base-Backbone interact. energy: -1.238
local terms energy: -61.368181
where:
bonds (distance) C4'-P energy: -11.098
bonds (distance) P-C4' energy: -11.117
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -10.139
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -191.604380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.604380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.598628 (E_RNA)
where:
Base-Base interactions energy: -125.770
where: short stacking energy: -44.931
Base-Backbone interact. energy: -0.966
local terms energy: -65.862229
where:
bonds (distance) C4'-P energy: -17.221
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -11.096
flat angles P-C4'-P energy: -9.258
tors. eta vs tors. theta energy: -10.199
Dist. restrs. and SS energy: 0.994 (S_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: 236
Temperature: 1.157143
Total energy: -186.873660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.101713 (E_RNA)
where:
Base-Base interactions energy: -128.001
where: short stacking energy: -46.142
Base-Backbone interact. energy: 0.927
local terms energy: -60.027625
where:
bonds (distance) C4'-P energy: -9.851
bonds (distance) P-C4' energy: -17.499
flat angles C4'-P-C4' energy: -11.608
flat angles P-C4'-P energy: -6.594
tors. eta vs tors. theta energy: -14.475
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: 6, replica: 7
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -172.534846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.534846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.670438 (E_RNA)
where:
Base-Base interactions energy: -111.662
where: short stacking energy: -43.789
Base-Backbone interact. energy: -0.067
local terms energy: -61.941386
where:
bonds (distance) C4'-P energy: -9.127
bonds (distance) P-C4' energy: -13.802
flat angles C4'-P-C4' energy: -16.515
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -10.662
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -124.045058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.045058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.518858 (E_RNA)
where:
Base-Base interactions energy: -66.815
where: short stacking energy: -28.965
Base-Backbone interact. energy: -1.076
local terms energy: -61.059086
where:
bonds (distance) C4'-P energy: -13.598
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -12.105
flat angles P-C4'-P energy: -9.142
tors. eta vs tors. theta energy: -7.862
Dist. restrs. and SS energy: 4.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -112.666867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.666867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.035084 (E_RNA)
where:
Base-Base interactions energy: -80.948
where: short stacking energy: -26.765
Base-Backbone interact. energy: -0.225
local terms energy: -40.346269
where:
bonds (distance) C4'-P energy: -4.593
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -5.515
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -4.070
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -235.973119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.973119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.033489 (E_RNA)
where:
Base-Base interactions energy: -151.116
where: short stacking energy: -63.616
Base-Backbone interact. energy: -0.389
local terms energy: -84.677049
where:
bonds (distance) C4'-P energy: -16.065
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -16.939
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -18.178
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -217.332280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.332280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.435125 (E_RNA)
where:
Base-Base interactions energy: -137.465
where: short stacking energy: -55.616
Base-Backbone interact. energy: -0.975
local terms energy: -78.994520
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -16.078
flat angles C4'-P-C4' energy: -16.752
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -15.042
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -205.943953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.943953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.037816 (E_RNA)
where:
Base-Base interactions energy: -128.711
where: short stacking energy: -52.614
Base-Backbone interact. energy: 0.595
local terms energy: -78.921441
where:
bonds (distance) C4'-P energy: -16.185
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -18.367
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -15.607
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -190.130682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.130682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.181839 (E_RNA)
where:
Base-Base interactions energy: -137.336
where: short stacking energy: -50.683
Base-Backbone interact. energy: 0.127
local terms energy: -52.973341
where:
bonds (distance) C4'-P energy: -10.726
bonds (distance) P-C4' energy: -15.471
flat angles C4'-P-C4' energy: -6.973
flat angles P-C4'-P energy: -4.378
tors. eta vs tors. theta energy: -15.425
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -187.115024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.115024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.804244 (E_RNA)
where:
Base-Base interactions energy: -126.875
where: short stacking energy: -46.321
Base-Backbone interact. energy: -0.307
local terms energy: -63.622103
where:
bonds (distance) C4'-P energy: -11.204
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -15.340
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -7.607
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -151.777638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.777638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.263140 (E_RNA)
where:
Base-Base interactions energy: -103.654
where: short stacking energy: -35.995
Base-Backbone interact. energy: -0.248
local terms energy: -55.361915
where:
bonds (distance) C4'-P energy: -2.913
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -17.322
flat angles P-C4'-P energy: -10.777
tors. eta vs tors. theta energy: -8.310
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: 7, replica: 2
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -108.904601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.904601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.111017 (E_RNA)
where:
Base-Base interactions energy: -70.088
where: short stacking energy: -23.050
Base-Backbone interact. energy: -0.961
local terms energy: -45.062938
where:
bonds (distance) C4'-P energy: -11.608
bonds (distance) P-C4' energy: -15.451
flat angles C4'-P-C4' energy: -11.328
flat angles P-C4'-P energy: -6.758
tors. eta vs tors. theta energy: 0.083
Dist. restrs. and SS energy: 7.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -115.428972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.428972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.477793 (E_RNA)
where:
Base-Base interactions energy: -72.682
where: short stacking energy: -27.020
Base-Backbone interact. energy: -0.502
local terms energy: -48.294207
where:
bonds (distance) C4'-P energy: -12.388
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -4.367
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -1.569
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: 8
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -233.887793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.887793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.163905 (E_RNA)
where:
Base-Base interactions energy: -156.224
where: short stacking energy: -71.316
Base-Backbone interact. energy: 1.046
local terms energy: -79.987834
where:
bonds (distance) C4'-P energy: -17.333
bonds (distance) P-C4' energy: -11.315
flat angles C4'-P-C4' energy: -18.395
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -21.091
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -218.433444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.433444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.777530 (E_RNA)
where:
Base-Base interactions energy: -138.984
where: short stacking energy: -49.846
Base-Backbone interact. energy: -0.603
local terms energy: -79.190180
where:
bonds (distance) C4'-P energy: -18.641
bonds (distance) P-C4' energy: -17.252
flat angles C4'-P-C4' energy: -17.598
flat angles P-C4'-P energy: -10.487
tors. eta vs tors. theta energy: -15.213
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: 3, replica: 5
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -210.006732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.006732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.142026 (E_RNA)
where:
Base-Base interactions energy: -142.823
where: short stacking energy: -61.481
Base-Backbone interact. energy: -0.526
local terms energy: -66.912922
where:
bonds (distance) C4'-P energy: -16.031
bonds (distance) P-C4' energy: -11.536
flat angles C4'-P-C4' energy: -14.317
flat angles P-C4'-P energy: -9.625
tors. eta vs tors. theta energy: -15.405
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -206.461374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.461374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.019989 (E_RNA)
where:
Base-Base interactions energy: -135.282
where: short stacking energy: -52.272
Base-Backbone interact. energy: -0.533
local terms energy: -71.205162
where:
bonds (distance) C4'-P energy: -19.654
bonds (distance) P-C4' energy: -15.002
flat angles C4'-P-C4' energy: -11.107
flat angles P-C4'-P energy: -11.428
tors. eta vs tors. theta energy: -14.015
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -198.144443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.144443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.341343 (E_RNA)
where:
Base-Base interactions energy: -136.317
where: short stacking energy: -49.791
Base-Backbone interact. energy: 0.560
local terms energy: -62.584340
where:
bonds (distance) C4'-P energy: -11.864
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -13.934
flat angles P-C4'-P energy: -12.555
tors. eta vs tors. theta energy: -10.002
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 238
Temperature: 1.221429
Total energy: -134.437456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.437456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.400223 (E_RNA)
where:
Base-Base interactions energy: -84.418
where: short stacking energy: -32.280
Base-Backbone interact. energy: -0.450
local terms energy: -55.736882
where:
bonds (distance) C4'-P energy: -13.159
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -10.723
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -4.400
Dist. restrs. and SS energy: 5.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -121.401026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.401026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.223805 (E_RNA)
where:
Base-Base interactions energy: -76.333
where: short stacking energy: -20.294
Base-Backbone interact. energy: -1.156
local terms energy: -53.734219
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -12.817
flat angles C4'-P-C4' energy: -12.307
flat angles P-C4'-P energy: -3.857
tors. eta vs tors. theta energy: -6.287
Dist. restrs. and SS energy: 9.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -132.279541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.279541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.520866 (E_RNA)
where:
Base-Base interactions energy: -88.130
where: short stacking energy: -28.343
Base-Backbone interact. energy: -0.569
local terms energy: -50.473933
where:
bonds (distance) C4'-P energy: -13.987
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -8.170
flat angles P-C4'-P energy: -7.752
tors. eta vs tors. theta energy: -1.845
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -240.400232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.400232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.530135 (E_RNA)
where:
Base-Base interactions energy: -156.798
where: short stacking energy: -75.765
Base-Backbone interact. energy: -0.295
local terms energy: -83.616922
where:
bonds (distance) C4'-P energy: -16.139
bonds (distance) P-C4' energy: -19.238
flat angles C4'-P-C4' energy: -17.553
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -18.415
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -216.162032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.162032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.355245 (E_RNA)
where:
Base-Base interactions energy: -142.656
where: short stacking energy: -57.786
Base-Backbone interact. energy: -0.362
local terms energy: -74.689951
where:
bonds (distance) C4'-P energy: -16.020
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -16.888
flat angles P-C4'-P energy: -11.144
tors. eta vs tors. theta energy: -15.961
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -205.870285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.870285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.161739 (E_RNA)
where:
Base-Base interactions energy: -140.164
where: short stacking energy: -46.057
Base-Backbone interact. energy: -1.212
local terms energy: -64.785376
where:
bonds (distance) C4'-P energy: -13.926
bonds (distance) P-C4' energy: -13.543
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -7.814
tors. eta vs tors. theta energy: -12.446
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: 239
Temperature: 1.092857
Total energy: -193.263092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.263092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.542274 (E_RNA)
where:
Base-Base interactions energy: -125.023
where: short stacking energy: -48.182
Base-Backbone interact. energy: 0.425
local terms energy: -68.944201
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -18.394
flat angles C4'-P-C4' energy: -9.647
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -11.869
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -201.176666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.176666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.575073 (E_RNA)
where:
Base-Base interactions energy: -130.000
where: short stacking energy: -43.508
Base-Backbone interact. energy: -0.434
local terms energy: -71.140645
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -15.272
flat angles C4'-P-C4' energy: -15.486
flat angles P-C4'-P energy: -11.052
tors. eta vs tors. theta energy: -12.234
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: 6, replica: 7
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -148.528088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.528088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.064526 (E_RNA)
where:
Base-Base interactions energy: -104.700
where: short stacking energy: -39.770
Base-Backbone interact. energy: -0.486
local terms energy: -47.088883
where:
bonds (distance) C4'-P energy: -10.448
bonds (distance) P-C4' energy: -14.385
flat angles C4'-P-C4' energy: -12.653
flat angles P-C4'-P energy: -6.846
tors. eta vs tors. theta energy: -2.757
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -118.853853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.853853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.269137 (E_RNA)
where:
Base-Base interactions energy: -72.521
where: short stacking energy: -21.353
Base-Backbone interact. energy: -0.234
local terms energy: -52.514771
where:
bonds (distance) C4'-P energy: -9.933
bonds (distance) P-C4' energy: -8.242
flat angles C4'-P-C4' energy: -13.735
flat angles P-C4'-P energy: -12.512
tors. eta vs tors. theta energy: -8.093
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -107.473431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.473431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.958010 (E_RNA)
where:
Base-Base interactions energy: -75.607
where: short stacking energy: -18.534
Base-Backbone interact. energy: 0.286
local terms energy: -38.396498
where:
bonds (distance) C4'-P energy: -11.529
bonds (distance) P-C4' energy: -12.860
flat angles C4'-P-C4' energy: -12.998
flat angles P-C4'-P energy: -6.281
tors. eta vs tors. theta energy: 5.271
Dist. restrs. and SS energy: 5.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -228.443076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.443076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.655524 (E_RNA)
where:
Base-Base interactions energy: -145.963
where: short stacking energy: -63.754
Base-Backbone interact. energy: 0.028
local terms energy: -83.875710
where:
bonds (distance) C4'-P energy: -16.836
bonds (distance) P-C4' energy: -19.015
flat angles C4'-P-C4' energy: -16.797
flat angles P-C4'-P energy: -14.089
tors. eta vs tors. theta energy: -17.139
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -224.277653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.277653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.449195 (E_RNA)
where:
Base-Base interactions energy: -151.987
where: short stacking energy: -66.514
Base-Backbone interact. energy: -0.311
local terms energy: -72.859466
where:
bonds (distance) C4'-P energy: -14.559
bonds (distance) P-C4' energy: -17.165
flat angles C4'-P-C4' energy: -11.539
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -18.220
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -200.125185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.125185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.286888 (E_RNA)
where:
Base-Base interactions energy: -132.721
where: short stacking energy: -46.717
Base-Backbone interact. energy: -1.207
local terms energy: -68.824516
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -16.744
flat angles C4'-P-C4' energy: -16.346
flat angles P-C4'-P energy: -9.358
tors. eta vs tors. theta energy: -12.461
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -189.932456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.932456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.259820 (E_RNA)
where:
Base-Base interactions energy: -123.106
where: short stacking energy: -44.897
Base-Backbone interact. energy: -1.892
local terms energy: -65.262093
where:
bonds (distance) C4'-P energy: -13.151
bonds (distance) P-C4' energy: -18.262
flat angles C4'-P-C4' energy: -18.405
flat angles P-C4'-P energy: -7.728
tors. eta vs tors. theta energy: -7.716
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -191.724739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.724739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.870327 (E_RNA)
where:
Base-Base interactions energy: -130.506
where: short stacking energy: -43.256
Base-Backbone interact. energy: -0.553
local terms energy: -60.811761
where:
bonds (distance) C4'-P energy: -11.238
bonds (distance) P-C4' energy: -13.422
flat angles C4'-P-C4' energy: -10.747
flat angles P-C4'-P energy: -10.745
tors. eta vs tors. theta energy: -14.660
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: 7
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -159.053853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.053853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.780906 (E_RNA)
where:
Base-Base interactions energy: -101.578
where: short stacking energy: -32.725
Base-Backbone interact. energy: -0.858
local terms energy: -57.344815
where:
bonds (distance) C4'-P energy: -12.028
bonds (distance) P-C4' energy: -16.469
flat angles C4'-P-C4' energy: -13.338
flat angles P-C4'-P energy: -11.137
tors. eta vs tors. theta energy: -4.373
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: 7, replica: 2
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -124.648222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.648222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.067268 (E_RNA)
where:
Base-Base interactions energy: -82.225
where: short stacking energy: -31.926
Base-Backbone interact. energy: 3.176
local terms energy: -55.018101
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -6.926
tors. eta vs tors. theta energy: -2.971
Dist. restrs. and SS energy: 9.419 (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: 6
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -108.115426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.115426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.966614 (E_RNA)
where:
Base-Base interactions energy: -74.479
where: short stacking energy: -34.628
Base-Backbone interact. energy: 0.077
local terms energy: -42.445607
where:
bonds (distance) C4'-P energy: -11.663
bonds (distance) P-C4' energy: -11.428
flat angles C4'-P-C4' energy: -9.013
flat angles P-C4'-P energy: -3.277
tors. eta vs tors. theta energy: -7.064
Dist. restrs. and SS energy: 7.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -236.786541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.786541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.340796 (E_RNA)
where:
Base-Base interactions energy: -151.861
where: short stacking energy: -61.234
Base-Backbone interact. energy: -0.251
local terms energy: -85.457805
where:
bonds (distance) C4'-P energy: -18.028
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -15.863
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -17.204
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -220.764204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.764204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.777601 (E_RNA)
where:
Base-Base interactions energy: -144.272
where: short stacking energy: -66.023
Base-Backbone interact. energy: -0.350
local terms energy: -77.457423
where:
bonds (distance) C4'-P energy: -18.156
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -17.407
flat angles P-C4'-P energy: -8.344
tors. eta vs tors. theta energy: -17.260
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -199.045332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.045332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.459515 (E_RNA)
where:
Base-Base interactions energy: -130.460
where: short stacking energy: -47.335
Base-Backbone interact. energy: -1.270
local terms energy: -67.729533
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -17.583
flat angles C4'-P-C4' energy: -15.731
flat angles P-C4'-P energy: -11.032
tors. eta vs tors. theta energy: -9.156
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -205.740485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.740485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.876752 (E_RNA)
where:
Base-Base interactions energy: -136.108
where: short stacking energy: -54.019
Base-Backbone interact. energy: -0.666
local terms energy: -69.102831
where:
bonds (distance) C4'-P energy: -10.908
bonds (distance) P-C4' energy: -18.434
flat angles C4'-P-C4' energy: -16.043
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -13.805
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: 5, replica: 1
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -188.277343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.277343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.510833 (E_RNA)
where:
Base-Base interactions energy: -135.288
where: short stacking energy: -51.035
Base-Backbone interact. energy: -0.977
local terms energy: -52.246548
where:
bonds (distance) C4'-P energy: -10.886
bonds (distance) P-C4' energy: -8.317
flat angles C4'-P-C4' energy: -14.841
flat angles P-C4'-P energy: -8.654
tors. eta vs tors. theta energy: -9.547
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: 6, replica: 7
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -200.805034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.805034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.102177 (E_RNA)
where:
Base-Base interactions energy: -130.788
where: short stacking energy: -54.893
Base-Backbone interact. energy: 0.466
local terms energy: -70.780506
where:
bonds (distance) C4'-P energy: -14.389
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -14.325
flat angles P-C4'-P energy: -10.502
tors. eta vs tors. theta energy: -11.740
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -123.123368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.123368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.309205 (E_RNA)
where:
Base-Base interactions energy: -81.620
where: short stacking energy: -30.643
Base-Backbone interact. energy: -0.437
local terms energy: -56.518003
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -16.610
flat angles C4'-P-C4' energy: -9.481
flat angles P-C4'-P energy: -6.691
tors. eta vs tors. theta energy: -7.050
Dist. restrs. and SS energy: 9.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.265 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -126.960318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.960318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.985244 (E_RNA)
where:
Base-Base interactions energy: -78.363
where: short stacking energy: -30.479
Base-Backbone interact. energy: -0.320
local terms energy: -55.875072
where:
bonds (distance) C4'-P energy: -10.394
bonds (distance) P-C4' energy: -15.373
flat angles C4'-P-C4' energy: -10.957
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -6.073
Dist. restrs. and SS energy: 5.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -232.095119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.095119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.212829 (E_RNA)
where:
Base-Base interactions energy: -150.602
where: short stacking energy: -61.977
Base-Backbone interact. energy: -0.616
local terms energy: -80.995403
where:
bonds (distance) C4'-P energy: -17.800
bonds (distance) P-C4' energy: -13.892
flat angles C4'-P-C4' energy: -18.930
flat angles P-C4'-P energy: -11.228
tors. eta vs tors. theta energy: -19.146
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -209.840599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.840599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.095034 (E_RNA)
where:
Base-Base interactions energy: -144.484
where: short stacking energy: -65.390
Base-Backbone interact. energy: -0.129
local terms energy: -65.911950
where:
bonds (distance) C4'-P energy: -10.620
bonds (distance) P-C4' energy: -10.359
flat angles C4'-P-C4' energy: -15.989
flat angles P-C4'-P energy: -11.221
tors. eta vs tors. theta energy: -17.723
Dist. restrs. and SS energy: 0.254 (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: 3
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -210.626312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.626312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.192782 (E_RNA)
where:
Base-Base interactions energy: -139.868
where: short stacking energy: -60.681
Base-Backbone interact. energy: -0.521
local terms energy: -70.840292
where:
bonds (distance) C4'-P energy: -14.244
bonds (distance) P-C4' energy: -14.875
flat angles C4'-P-C4' energy: -14.736
flat angles P-C4'-P energy: -8.240
tors. eta vs tors. theta energy: -18.746
Dist. restrs. and SS energy: 0.566 (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: 4
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -202.545050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.545050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.379378 (E_RNA)
where:
Base-Base interactions energy: -138.443
where: short stacking energy: -41.733
Base-Backbone interact. energy: -1.349
local terms energy: -63.588082
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -18.148
flat angles C4'-P-C4' energy: -1.675
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -14.949
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: 1
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -192.100882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.100882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.316035 (E_RNA)
where:
Base-Base interactions energy: -125.470
where: short stacking energy: -48.501
Base-Backbone interact. energy: -1.018
local terms energy: -66.828249
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -17.353
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -9.396
tors. eta vs tors. theta energy: -9.359
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -176.293192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.293192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.855243 (E_RNA)
where:
Base-Base interactions energy: -115.018
where: short stacking energy: -45.537
Base-Backbone interact. energy: -0.147
local terms energy: -62.690453
where:
bonds (distance) C4'-P energy: -15.740
bonds (distance) P-C4' energy: -16.343
flat angles C4'-P-C4' energy: -13.373
flat angles P-C4'-P energy: -5.910
tors. eta vs tors. theta energy: -11.323
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: 6
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -155.270144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.270144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.818906 (E_RNA)
where:
Base-Base interactions energy: -106.472
where: short stacking energy: -47.158
Base-Backbone interact. energy: -0.034
local terms energy: -54.318048
where:
bonds (distance) C4'-P energy: -15.321
bonds (distance) P-C4' energy: -12.660
flat angles C4'-P-C4' energy: -8.071
flat angles P-C4'-P energy: -8.154
tors. eta vs tors. theta energy: -10.112
Dist. restrs. and SS energy: 4.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -97.310124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.310124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.269644 (E_RNA)
where:
Base-Base interactions energy: -66.323
where: short stacking energy: -22.755
Base-Backbone interact. energy: -0.203
local terms energy: -43.490419
where:
bonds (distance) C4'-P energy: -17.828
bonds (distance) P-C4' energy: -13.594
flat angles C4'-P-C4' energy: -5.805
flat angles P-C4'-P energy: -4.579
tors. eta vs tors. theta energy: -1.684
Dist. restrs. and SS energy: 7.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.747 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -226.480953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.480953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.976293 (E_RNA)
where:
Base-Base interactions energy: -147.453
where: short stacking energy: -62.103
Base-Backbone interact. energy: -0.339
local terms energy: -79.814319
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -17.564
Dist. restrs. and SS energy: 0.495 (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: 3
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -210.904080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.904080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.263676 (E_RNA)
where:
Base-Base interactions energy: -141.787
where: short stacking energy: -58.346
Base-Backbone interact. energy: -0.513
local terms energy: -69.655491
where:
bonds (distance) C4'-P energy: -12.605
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -12.576
tors. eta vs tors. theta energy: -14.344
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -208.650343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.650343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.720227 (E_RNA)
where:
Base-Base interactions energy: -134.702
where: short stacking energy: -56.743
Base-Backbone interact. energy: -0.690
local terms energy: -73.328261
where:
bonds (distance) C4'-P energy: -15.830
bonds (distance) P-C4' energy: -16.149
flat angles C4'-P-C4' energy: -17.015
flat angles P-C4'-P energy: -8.098
tors. eta vs tors. theta energy: -16.237
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -180.831651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.831651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.609774 (E_RNA)
where:
Base-Base interactions energy: -116.782
where: short stacking energy: -44.900
Base-Backbone interact. energy: -2.303
local terms energy: -64.516026
where:
bonds (distance) C4'-P energy: -18.326
bonds (distance) P-C4' energy: -20.673
flat angles C4'-P-C4' energy: -13.368
flat angles P-C4'-P energy: -2.569
tors. eta vs tors. theta energy: -9.580
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -210.422595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.422595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.868303 (E_RNA)
where:
Base-Base interactions energy: -129.700
where: short stacking energy: -51.979
Base-Backbone interact. energy: -1.031
local terms energy: -80.539689
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -20.395
flat angles C4'-P-C4' energy: -13.994
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -12.419
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -176.978960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.978960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.028135 (E_RNA)
where:
Base-Base interactions energy: -119.736
where: short stacking energy: -46.043
Base-Backbone interact. energy: -0.126
local terms energy: -58.166079
where:
bonds (distance) C4'-P energy: -10.262
bonds (distance) P-C4' energy: -19.509
flat angles C4'-P-C4' energy: -14.159
flat angles P-C4'-P energy: -4.451
tors. eta vs tors. theta energy: -9.786
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -153.459571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.459571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.337718 (E_RNA)
where:
Base-Base interactions energy: -102.879
where: short stacking energy: -33.433
Base-Backbone interact. energy: 1.716
local terms energy: -54.373265
where:
bonds (distance) C4'-P energy: -13.001
bonds (distance) P-C4' energy: -15.471
flat angles C4'-P-C4' energy: -9.832
flat angles P-C4'-P energy: -10.827
tors. eta vs tors. theta energy: -5.242
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -87.600183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.600183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.097263 (E_RNA)
where:
Base-Base interactions energy: -46.189
where: short stacking energy: -12.907
Base-Backbone interact. energy: -0.594
local terms energy: -49.314879
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -12.481
flat angles P-C4'-P energy: -6.162
tors. eta vs tors. theta energy: -1.216
Dist. restrs. and SS energy: 8.497 (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: 8
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -225.494993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.494993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.643904 (E_RNA)
where:
Base-Base interactions energy: -148.663
where: short stacking energy: -62.947
Base-Backbone interact. energy: -0.404
local terms energy: -76.576927
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -15.065
flat angles C4'-P-C4' energy: -16.869
flat angles P-C4'-P energy: -11.251
tors. eta vs tors. theta energy: -18.429
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: 2, replica: 3
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -203.578755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.578755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.867375 (E_RNA)
where:
Base-Base interactions energy: -142.196
where: short stacking energy: -59.937
Base-Backbone interact. energy: -0.032
local terms energy: -62.630750
where:
bonds (distance) C4'-P energy: -12.534
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -9.533
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -10.634
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -206.074008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.074008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.528893 (E_RNA)
where:
Base-Base interactions energy: -145.069
where: short stacking energy: -62.244
Base-Backbone interact. energy: -0.483
local terms energy: -60.976237
where:
bonds (distance) C4'-P energy: -12.916
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -16.921
flat angles P-C4'-P energy: -2.373
tors. eta vs tors. theta energy: -10.784
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -187.711119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.711119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.159876 (E_RNA)
where:
Base-Base interactions energy: -127.337
where: short stacking energy: -43.447
Base-Backbone interact. energy: -0.885
local terms energy: -62.077991
where:
bonds (distance) C4'-P energy: -12.518
bonds (distance) P-C4' energy: -14.726
flat angles C4'-P-C4' energy: -16.042
flat angles P-C4'-P energy: -9.834
tors. eta vs tors. theta energy: -8.958
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -185.159133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.159133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.705261 (E_RNA)
where:
Base-Base interactions energy: -117.363
where: short stacking energy: -41.125
Base-Backbone interact. energy: -1.413
local terms energy: -66.929048
where:
bonds (distance) C4'-P energy: -11.967
bonds (distance) P-C4' energy: -20.323
flat angles C4'-P-C4' energy: -17.144
flat angles P-C4'-P energy: -8.756
tors. eta vs tors. theta energy: -8.739
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -178.797757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.797757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.427945 (E_RNA)
where:
Base-Base interactions energy: -119.053
where: short stacking energy: -38.460
Base-Backbone interact. energy: -0.948
local terms energy: -59.426844
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -15.195
flat angles C4'-P-C4' energy: -12.342
flat angles P-C4'-P energy: -7.226
tors. eta vs tors. theta energy: -8.756
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: 7, replica: 2
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -143.973555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.973555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.648658 (E_RNA)
where:
Base-Base interactions energy: -94.970
where: short stacking energy: -42.125
Base-Backbone interact. energy: -0.133
local terms energy: -55.806126
where:
bonds (distance) C4'-P energy: -8.217
bonds (distance) P-C4' energy: -12.491
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -9.955
tors. eta vs tors. theta energy: -8.534
Dist. restrs. and SS energy: 4.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -143.772622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.772622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.160811 (E_RNA)
where:
Base-Base interactions energy: -107.864
where: short stacking energy: -36.594
Base-Backbone interact. energy: -0.757
local terms energy: -38.944862
where:
bonds (distance) C4'-P energy: -9.881
bonds (distance) P-C4' energy: -13.312
flat angles C4'-P-C4' energy: -4.524
flat angles P-C4'-P energy: -7.540
tors. eta vs tors. theta energy: -3.688
Dist. restrs. and SS energy: 3.388 (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: 8
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -230.627576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.627576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.959770 (E_RNA)
where:
Base-Base interactions energy: -146.564
where: short stacking energy: -65.637
Base-Backbone interact. energy: -0.369
local terms energy: -84.027619
where:
bonds (distance) C4'-P energy: -16.873
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -18.605
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -18.206
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -219.171337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.171337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.529571 (E_RNA)
where:
Base-Base interactions energy: -147.324
where: short stacking energy: -60.825
Base-Backbone interact. energy: 1.003
local terms energy: -73.208412
where:
bonds (distance) C4'-P energy: -13.787
bonds (distance) P-C4' energy: -14.687
flat angles C4'-P-C4' energy: -14.856
flat angles P-C4'-P energy: -12.457
tors. eta vs tors. theta energy: -17.420
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -198.140942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.140942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.428106 (E_RNA)
where:
Base-Base interactions energy: -131.029
where: short stacking energy: -50.013
Base-Backbone interact. energy: 0.061
local terms energy: -67.460312
where:
bonds (distance) C4'-P energy: -14.425
bonds (distance) P-C4' energy: -18.066
flat angles C4'-P-C4' energy: -14.691
flat angles P-C4'-P energy: -12.021
tors. eta vs tors. theta energy: -8.257
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -191.454518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.454518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.526931 (E_RNA)
where:
Base-Base interactions energy: -122.119
where: short stacking energy: -39.904
Base-Backbone interact. energy: -0.423
local terms energy: -68.985259
where:
bonds (distance) C4'-P energy: -11.755
bonds (distance) P-C4' energy: -16.665
flat angles C4'-P-C4' energy: -17.709
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -10.228
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: 5, replica: 1
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -190.193734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.193734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.453299 (E_RNA)
where:
Base-Base interactions energy: -121.352
where: short stacking energy: -43.295
Base-Backbone interact. energy: -0.864
local terms energy: -68.448753
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -10.938
tors. eta vs tors. theta energy: -9.177
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -190.560143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.560143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.099072 (E_RNA)
where:
Base-Base interactions energy: -124.300
where: short stacking energy: -46.295
Base-Backbone interact. energy: 1.428
local terms energy: -68.227587
where:
bonds (distance) C4'-P energy: -14.045
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -16.779
flat angles P-C4'-P energy: -10.659
tors. eta vs tors. theta energy: -10.948
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -137.063289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.063289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.703670 (E_RNA)
where:
Base-Base interactions energy: -88.598
where: short stacking energy: -44.576
Base-Backbone interact. energy: -0.288
local terms energy: -52.916704
where:
bonds (distance) C4'-P energy: -7.587
bonds (distance) P-C4' energy: -18.481
flat angles C4'-P-C4' energy: -11.191
flat angles P-C4'-P energy: -6.392
tors. eta vs tors. theta energy: -9.266
Dist. restrs. and SS energy: 4.640 (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: 6
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -121.271758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.271758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.134850 (E_RNA)
where:
Base-Base interactions energy: -74.722
where: short stacking energy: -25.705
Base-Backbone interact. energy: -0.400
local terms energy: -50.012635
where:
bonds (distance) C4'-P energy: -12.389
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -15.059
flat angles P-C4'-P energy: -1.141
tors. eta vs tors. theta energy: -1.671
Dist. restrs. and SS energy: 3.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -224.660081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.660081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.775984 (E_RNA)
where:
Base-Base interactions energy: -151.552
where: short stacking energy: -69.654
Base-Backbone interact. energy: -0.714
local terms energy: -72.594799
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -14.097
flat angles C4'-P-C4' energy: -13.949
flat angles P-C4'-P energy: -10.798
tors. eta vs tors. theta energy: -19.441
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -221.777483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.777483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.131486 (E_RNA)
where:
Base-Base interactions energy: -137.823
where: short stacking energy: -56.867
Base-Backbone interact. energy: -0.558
local terms energy: -83.749885
where:
bonds (distance) C4'-P energy: -16.653
bonds (distance) P-C4' energy: -20.197
flat angles C4'-P-C4' energy: -19.284
flat angles P-C4'-P energy: -11.658
tors. eta vs tors. theta energy: -15.958
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -202.065144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.065144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.792240 (E_RNA)
where:
Base-Base interactions energy: -132.863
where: short stacking energy: -53.238
Base-Backbone interact. energy: -0.539
local terms energy: -69.499195
where:
bonds (distance) C4'-P energy: -13.093
bonds (distance) P-C4' energy: -14.919
flat angles C4'-P-C4' energy: -18.209
flat angles P-C4'-P energy: -8.205
tors. eta vs tors. theta energy: -15.073
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -198.192389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.192389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.506206 (E_RNA)
where:
Base-Base interactions energy: -135.689
where: short stacking energy: -54.038
Base-Backbone interact. energy: -0.170
local terms energy: -62.647151
where:
bonds (distance) C4'-P energy: -15.912
bonds (distance) P-C4' energy: -16.168
flat angles C4'-P-C4' energy: -11.145
flat angles P-C4'-P energy: -7.708
tors. eta vs tors. theta energy: -11.714
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: 5, replica: 4
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -171.224902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.224902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.642960 (E_RNA)
where:
Base-Base interactions energy: -113.186
where: short stacking energy: -41.047
Base-Backbone interact. energy: -0.843
local terms energy: -57.614314
where:
bonds (distance) C4'-P energy: -5.598
bonds (distance) P-C4' energy: -16.077
flat angles C4'-P-C4' energy: -12.696
flat angles P-C4'-P energy: -9.855
tors. eta vs tors. theta energy: -13.387
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: 6, replica: 1
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -197.231600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.231600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.297902 (E_RNA)
where:
Base-Base interactions energy: -129.316
where: short stacking energy: -47.588
Base-Backbone interact. energy: 0.729
local terms energy: -70.847123
where:
bonds (distance) C4'-P energy: -17.224
bonds (distance) P-C4' energy: -16.974
flat angles C4'-P-C4' energy: -15.460
flat angles P-C4'-P energy: -10.432
tors. eta vs tors. theta energy: -10.757
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -151.701641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.701641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.770691 (E_RNA)
where:
Base-Base interactions energy: -104.739
where: short stacking energy: -41.627
Base-Backbone interact. energy: -1.075
local terms energy: -48.366760
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -9.316
flat angles C4'-P-C4' energy: -11.900
flat angles P-C4'-P energy: -7.812
tors. eta vs tors. theta energy: -6.227
Dist. restrs. and SS energy: 2.069 (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: 246
Temperature: 1.350000
Total energy: -154.875054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.875054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.991753 (E_RNA)
where:
Base-Base interactions energy: -111.513
where: short stacking energy: -37.065
Base-Backbone interact. energy: -0.348
local terms energy: -49.249269
where:
bonds (distance) C4'-P energy: -11.330
bonds (distance) P-C4' energy: -12.660
flat angles C4'-P-C4' energy: -15.307
flat angles P-C4'-P energy: -0.881
tors. eta vs tors. theta energy: -9.072
Dist. restrs. and SS energy: 6.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -225.682514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.682514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.944323 (E_RNA)
where:
Base-Base interactions energy: -151.656
where: short stacking energy: -66.181
Base-Backbone interact. energy: -0.275
local terms energy: -74.013761
where:
bonds (distance) C4'-P energy: -10.825
bonds (distance) P-C4' energy: -17.584
flat angles C4'-P-C4' energy: -17.074
flat angles P-C4'-P energy: -12.389
tors. eta vs tors. theta energy: -16.141
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -217.077579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.077579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.217094 (E_RNA)
where:
Base-Base interactions energy: -143.141
where: short stacking energy: -58.693
Base-Backbone interact. energy: -0.583
local terms energy: -73.492675
where:
bonds (distance) C4'-P energy: -14.185
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -16.220
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: -11.829
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -206.990750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.990750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.605148 (E_RNA)
where:
Base-Base interactions energy: -136.215
where: short stacking energy: -51.089
Base-Backbone interact. energy: -0.390
local terms energy: -71.000211
where:
bonds (distance) C4'-P energy: -12.377
bonds (distance) P-C4' energy: -17.263
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -12.710
tors. eta vs tors. theta energy: -12.345
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -197.289399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.289399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.686306 (E_RNA)
where:
Base-Base interactions energy: -125.843
where: short stacking energy: -46.398
Base-Backbone interact. energy: -0.326
local terms energy: -71.517210
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -15.057
flat angles C4'-P-C4' energy: -15.433
flat angles P-C4'-P energy: -9.499
tors. eta vs tors. theta energy: -12.292
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -181.025153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.025153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.459148 (E_RNA)
where:
Base-Base interactions energy: -127.785
where: short stacking energy: -44.124
Base-Backbone interact. energy: -0.236
local terms energy: -53.437220
where:
bonds (distance) C4'-P energy: -11.950
bonds (distance) P-C4' energy: -14.292
flat angles C4'-P-C4' energy: -12.927
flat angles P-C4'-P energy: -6.019
tors. eta vs tors. theta energy: -8.249
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -177.650504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.650504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.010680 (E_RNA)
where:
Base-Base interactions energy: -116.580
where: short stacking energy: -47.321
Base-Backbone interact. energy: 1.026
local terms energy: -64.717804
where:
bonds (distance) C4'-P energy: -16.690
bonds (distance) P-C4' energy: -14.676
flat angles C4'-P-C4' energy: -14.215
flat angles P-C4'-P energy: -10.123
tors. eta vs tors. theta energy: -9.014
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -143.382148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.382148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.260553 (E_RNA)
where:
Base-Base interactions energy: -100.380
where: short stacking energy: -33.051
Base-Backbone interact. energy: -0.536
local terms energy: -51.344552
where:
bonds (distance) C4'-P energy: -9.760
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -11.207
flat angles P-C4'-P energy: -7.144
tors. eta vs tors. theta energy: -5.348
Dist. restrs. and SS energy: 8.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -176.115323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.115323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.753285 (E_RNA)
where:
Base-Base interactions energy: -123.932
where: short stacking energy: -44.217
Base-Backbone interact. energy: -0.994
local terms energy: -56.551684
where:
bonds (distance) C4'-P energy: -8.414
bonds (distance) P-C4' energy: -14.580
flat angles C4'-P-C4' energy: -16.309
flat angles P-C4'-P energy: -6.642
tors. eta vs tors. theta energy: -10.607
Dist. restrs. and SS energy: 4.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -232.672590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.672590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.944437 (E_RNA)
where:
Base-Base interactions energy: -149.588
where: short stacking energy: -64.273
Base-Backbone interact. energy: -0.398
local terms energy: -82.959033
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -17.005
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -17.701
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -219.623694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.623694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.623694 (E_RNA)
where:
Base-Base interactions energy: -145.791
where: short stacking energy: -64.667
Base-Backbone interact. energy: -0.737
local terms energy: -73.490522
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -16.583
flat angles C4'-P-C4' energy: -14.902
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -16.642
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -217.043975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.043975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.743400 (E_RNA)
where:
Base-Base interactions energy: -141.405
where: short stacking energy: -58.661
Base-Backbone interact. energy: -0.113
local terms energy: -76.225141
where:
bonds (distance) C4'-P energy: -18.893
bonds (distance) P-C4' energy: -17.285
flat angles C4'-P-C4' energy: -16.368
flat angles P-C4'-P energy: -11.478
tors. eta vs tors. theta energy: -12.200
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -186.318803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.318803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.309595 (E_RNA)
where:
Base-Base interactions energy: -122.923
where: short stacking energy: -51.541
Base-Backbone interact. energy: -0.465
local terms energy: -67.143818
where:
bonds (distance) C4'-P energy: -10.600
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -14.833
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -11.956
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -183.568052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.568052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.700731 (E_RNA)
where:
Base-Base interactions energy: -121.462
where: short stacking energy: -37.901
Base-Backbone interact. energy: -0.023
local terms energy: -62.862082
where:
bonds (distance) C4'-P energy: -12.182
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -16.399
flat angles P-C4'-P energy: -7.473
tors. eta vs tors. theta energy: -9.336
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -182.146660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.146660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.449681 (E_RNA)
where:
Base-Base interactions energy: -120.685
where: short stacking energy: -40.662
Base-Backbone interact. energy: 0.253
local terms energy: -62.017142
where:
bonds (distance) C4'-P energy: -10.857
bonds (distance) P-C4' energy: -18.229
flat angles C4'-P-C4' energy: -11.062
flat angles P-C4'-P energy: -13.706
tors. eta vs tors. theta energy: -8.163
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: 7, replica: 2
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -141.839359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.839359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.424983 (E_RNA)
where:
Base-Base interactions energy: -97.360
where: short stacking energy: -41.374
Base-Backbone interact. energy: -0.282
local terms energy: -51.783263
where:
bonds (distance) C4'-P energy: -10.200
bonds (distance) P-C4' energy: -10.021
flat angles C4'-P-C4' energy: -11.958
flat angles P-C4'-P energy: -9.772
tors. eta vs tors. theta energy: -9.832
Dist. restrs. and SS energy: 7.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -146.831942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.831942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.445596 (E_RNA)
where:
Base-Base interactions energy: -99.470
where: short stacking energy: -28.788
Base-Backbone interact. energy: -0.445
local terms energy: -47.530977
where:
bonds (distance) C4'-P energy: -10.123
bonds (distance) P-C4' energy: -16.792
flat angles C4'-P-C4' energy: -11.190
flat angles P-C4'-P energy: -5.550
tors. eta vs tors. theta energy: -3.876
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -225.791604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.791604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.914260 (E_RNA)
where:
Base-Base interactions energy: -140.208
where: short stacking energy: -59.805
Base-Backbone interact. energy: -0.442
local terms energy: -85.264022
where:
bonds (distance) C4'-P energy: -12.886
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -20.526
flat angles P-C4'-P energy: -14.745
tors. eta vs tors. theta energy: -16.618
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: 4
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -222.807409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.807409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.816282 (E_RNA)
where:
Base-Base interactions energy: -149.556
where: short stacking energy: -61.008
Base-Backbone interact. energy: -1.167
local terms energy: -72.093520
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -17.756
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -13.763
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -214.924569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.924569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.964151 (E_RNA)
where:
Base-Base interactions energy: -137.623
where: short stacking energy: -53.575
Base-Backbone interact. energy: 0.975
local terms energy: -79.137588
where:
bonds (distance) C4'-P energy: -18.437
bonds (distance) P-C4' energy: -17.081
flat angles C4'-P-C4' energy: -17.424
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -14.778
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -189.018111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.018111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.769637 (E_RNA)
where:
Base-Base interactions energy: -131.680
where: short stacking energy: -52.216
Base-Backbone interact. energy: -0.779
local terms energy: -58.310561
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -14.934
flat angles C4'-P-C4' energy: -9.621
flat angles P-C4'-P energy: -7.672
tors. eta vs tors. theta energy: -9.671
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -187.411844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.411844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.809302 (E_RNA)
where:
Base-Base interactions energy: -123.995
where: short stacking energy: -43.568
Base-Backbone interact. energy: -1.321
local terms energy: -62.836696
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -11.248
flat angles C4'-P-C4' energy: -14.225
flat angles P-C4'-P energy: -10.273
tors. eta vs tors. theta energy: -10.612
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -180.055341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.055341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.206430 (E_RNA)
where:
Base-Base interactions energy: -126.021
where: short stacking energy: -41.906
Base-Backbone interact. energy: -0.875
local terms energy: -53.922224
where:
bonds (distance) C4'-P energy: -13.821
bonds (distance) P-C4' energy: -14.318
flat angles C4'-P-C4' energy: -9.472
flat angles P-C4'-P energy: -8.890
tors. eta vs tors. theta energy: -7.423
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -155.796741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.796741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.441750 (E_RNA)
where:
Base-Base interactions energy: -92.819
where: short stacking energy: -43.081
Base-Backbone interact. energy: 0.044
local terms energy: -68.666884
where:
bonds (distance) C4'-P energy: -16.885
bonds (distance) P-C4' energy: -15.704
flat angles C4'-P-C4' energy: -16.444
flat angles P-C4'-P energy: -6.629
tors. eta vs tors. theta energy: -13.004
Dist. restrs. and SS energy: 5.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -144.369898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.369898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.758483 (E_RNA)
where:
Base-Base interactions energy: -111.717
where: short stacking energy: -42.062
Base-Backbone interact. energy: -0.538
local terms energy: -36.503131
where:
bonds (distance) C4'-P energy: -8.322
bonds (distance) P-C4' energy: -10.183
flat angles C4'-P-C4' energy: -11.011
flat angles P-C4'-P energy: -4.215
tors. eta vs tors. theta energy: -2.772
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -226.826307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.826307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.166610 (E_RNA)
where:
Base-Base interactions energy: -149.768
where: short stacking energy: -63.341
Base-Backbone interact. energy: 1.093
local terms energy: -78.491797
where:
bonds (distance) C4'-P energy: -17.116
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -16.922
flat angles P-C4'-P energy: -12.499
tors. eta vs tors. theta energy: -14.288
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: 2, replica: 8
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -221.119138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.119138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.540687 (E_RNA)
where:
Base-Base interactions energy: -147.316
where: short stacking energy: -59.384
Base-Backbone interact. energy: -0.246
local terms energy: -73.979160
where:
bonds (distance) C4'-P energy: -12.011
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -14.556
flat angles P-C4'-P energy: -14.339
tors. eta vs tors. theta energy: -15.103
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: 3
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -198.834547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.834547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.114510 (E_RNA)
where:
Base-Base interactions energy: -128.262
where: short stacking energy: -47.469
Base-Backbone interact. energy: -0.050
local terms energy: -70.802259
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -15.322
flat angles C4'-P-C4' energy: -17.864
flat angles P-C4'-P energy: -4.851
tors. eta vs tors. theta energy: -15.111
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -194.234549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.234549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.975594 (E_RNA)
where:
Base-Base interactions energy: -123.143
where: short stacking energy: -49.432
Base-Backbone interact. energy: -0.320
local terms energy: -71.511763
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -16.176
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -9.217
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: 5, replica: 1
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -187.883202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.883202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.373317 (E_RNA)
where:
Base-Base interactions energy: -125.257
where: short stacking energy: -40.576
Base-Backbone interact. energy: -1.439
local terms energy: -61.677256
where:
bonds (distance) C4'-P energy: -12.183
bonds (distance) P-C4' energy: -12.328
flat angles C4'-P-C4' energy: -17.155
flat angles P-C4'-P energy: -10.964
tors. eta vs tors. theta energy: -9.048
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -182.906221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.906221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.617362 (E_RNA)
where:
Base-Base interactions energy: -121.672
where: short stacking energy: -47.875
Base-Backbone interact. energy: -0.461
local terms energy: -61.484671
where:
bonds (distance) C4'-P energy: -12.015
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -10.331
flat angles P-C4'-P energy: -9.992
tors. eta vs tors. theta energy: -11.230
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: 7, replica: 6
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -151.019163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.019163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.716585 (E_RNA)
where:
Base-Base interactions energy: -96.233
where: short stacking energy: -31.097
Base-Backbone interact. energy: -0.505
local terms energy: -56.978798
where:
bonds (distance) C4'-P energy: -9.730
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -16.431
flat angles P-C4'-P energy: -6.268
tors. eta vs tors. theta energy: -8.757
Dist. restrs. and SS energy: 2.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -123.710479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.710479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.688662 (E_RNA)
where:
Base-Base interactions energy: -93.953
where: short stacking energy: -35.140
Base-Backbone interact. energy: -0.181
local terms energy: -39.555327
where:
bonds (distance) C4'-P energy: -15.511
bonds (distance) P-C4' energy: -9.542
flat angles C4'-P-C4' energy: -4.333
flat angles P-C4'-P energy: -8.238
tors. eta vs tors. theta energy: -1.931
Dist. restrs. and SS energy: 9.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -220.210788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.210788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.394865 (E_RNA)
where:
Base-Base interactions energy: -148.283
where: short stacking energy: -58.224
Base-Backbone interact. energy: 0.093
local terms energy: -72.204940
where:
bonds (distance) C4'-P energy: -16.607
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -15.586
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -11.633
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -210.025618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.025618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.228015 (E_RNA)
where:
Base-Base interactions energy: -126.997
where: short stacking energy: -46.858
Base-Backbone interact. energy: -0.653
local terms energy: -82.578394
where:
bonds (distance) C4'-P energy: -18.367
bonds (distance) P-C4' energy: -21.184
flat angles C4'-P-C4' energy: -14.636
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: -14.224
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -213.526647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.526647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.688737 (E_RNA)
where:
Base-Base interactions energy: -133.427
where: short stacking energy: -50.206
Base-Backbone interact. energy: -0.247
local terms energy: -80.013977
where:
bonds (distance) C4'-P energy: -19.182
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -16.936
flat angles P-C4'-P energy: -10.111
tors. eta vs tors. theta energy: -14.240
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: 1
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -198.230295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.230295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.134412 (E_RNA)
where:
Base-Base interactions energy: -132.345
where: short stacking energy: -54.168
Base-Backbone interact. energy: -1.072
local terms energy: -65.717466
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -13.482
flat angles C4'-P-C4' energy: -12.309
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -13.017
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -204.953448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.953448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.467854 (E_RNA)
where:
Base-Base interactions energy: -135.678
where: short stacking energy: -51.622
Base-Backbone interact. energy: -0.655
local terms energy: -69.135480
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -16.540
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -9.824
tors. eta vs tors. theta energy: -15.856
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: 251
Temperature: 1.221429
Total energy: -176.603448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.603448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.001660 (E_RNA)
where:
Base-Base interactions energy: -117.418
where: short stacking energy: -37.902
Base-Backbone interact. energy: -0.746
local terms energy: -60.234862
where:
bonds (distance) C4'-P energy: -16.474
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -13.318
flat angles P-C4'-P energy: -2.523
tors. eta vs tors. theta energy: -8.650
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -167.523368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.523368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.060673 (E_RNA)
where:
Base-Base interactions energy: -107.747
where: short stacking energy: -38.529
Base-Backbone interact. energy: -0.819
local terms energy: -60.108994
where:
bonds (distance) C4'-P energy: -13.516
bonds (distance) P-C4' energy: -16.296
flat angles C4'-P-C4' energy: -13.757
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -7.818
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -121.879935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.879935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.167715 (E_RNA)
where:
Base-Base interactions energy: -89.159
where: short stacking energy: -32.803
Base-Backbone interact. energy: 0.245
local terms energy: -35.253590
where:
bonds (distance) C4'-P energy: -8.948
bonds (distance) P-C4' energy: -14.177
flat angles C4'-P-C4' energy: -11.289
flat angles P-C4'-P energy: -0.044
tors. eta vs tors. theta energy: -0.796
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -230.419127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.480320 (E_RNA)
where:
Base-Base interactions energy: -153.043
where: short stacking energy: -65.041
Base-Backbone interact. energy: 0.565
local terms energy: -78.002283
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -15.045
flat angles C4'-P-C4' energy: -16.317
flat angles P-C4'-P energy: -12.629
tors. eta vs tors. theta energy: -16.683
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -220.498726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.498726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.639764 (E_RNA)
where:
Base-Base interactions energy: -142.806
where: short stacking energy: -60.368
Base-Backbone interact. energy: -1.128
local terms energy: -76.705554
where:
bonds (distance) C4'-P energy: -16.857
bonds (distance) P-C4' energy: -17.628
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -11.180
tors. eta vs tors. theta energy: -14.572
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -211.613236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.613236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.193570 (E_RNA)
where:
Base-Base interactions energy: -151.074
where: short stacking energy: -58.135
Base-Backbone interact. energy: 1.884
local terms energy: -63.003670
where:
bonds (distance) C4'-P energy: -10.658
bonds (distance) P-C4' energy: -14.749
flat angles C4'-P-C4' energy: -15.541
flat angles P-C4'-P energy: -5.750
tors. eta vs tors. theta energy: -16.306
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: 4, replica: 8
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -217.033253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.033253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.337887 (E_RNA)
where:
Base-Base interactions energy: -144.789
where: short stacking energy: -59.866
Base-Backbone interact. energy: -0.543
local terms energy: -72.006318
where:
bonds (distance) C4'-P energy: -13.316
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -15.215
flat angles P-C4'-P energy: -10.280
tors. eta vs tors. theta energy: -15.685
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: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -203.131428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.478837 (E_RNA)
where:
Base-Base interactions energy: -135.895
where: short stacking energy: -53.544
Base-Backbone interact. energy: -0.454
local terms energy: -67.129794
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -14.124
flat angles C4'-P-C4' energy: -16.178
flat angles P-C4'-P energy: -9.608
tors. eta vs tors. theta energy: -14.583
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -176.864672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.864672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.269118 (E_RNA)
where:
Base-Base interactions energy: -119.422
where: short stacking energy: -51.345
Base-Backbone interact. energy: -0.056
local terms energy: -57.835946
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -12.034
flat angles P-C4'-P energy: -2.506
tors. eta vs tors. theta energy: -8.530
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -142.998767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.998767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.619875 (E_RNA)
where:
Base-Base interactions energy: -91.620
where: short stacking energy: -35.651
Base-Backbone interact. energy: -0.436
local terms energy: -56.271038
where:
bonds (distance) C4'-P energy: -9.425
bonds (distance) P-C4' energy: -14.660
flat angles C4'-P-C4' energy: -14.657
flat angles P-C4'-P energy: -8.639
tors. eta vs tors. theta energy: -8.890
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -169.455403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.455403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.646239 (E_RNA)
where:
Base-Base interactions energy: -112.456
where: short stacking energy: -48.234
Base-Backbone interact. energy: 0.736
local terms energy: -59.304379
where:
bonds (distance) C4'-P energy: -12.041
bonds (distance) P-C4' energy: -14.647
flat angles C4'-P-C4' energy: -16.274
flat angles P-C4'-P energy: -9.384
tors. eta vs tors. theta energy: -6.959
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -220.704300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.704300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.858751 (E_RNA)
where:
Base-Base interactions energy: -144.462
where: short stacking energy: -58.413
Base-Backbone interact. energy: -0.582
local terms energy: -75.815496
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -20.145
flat angles C4'-P-C4' energy: -18.022
flat angles P-C4'-P energy: -11.011
tors. eta vs tors. theta energy: -13.670
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: 253
Temperature: 0.964286
Total energy: -217.554870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.554870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.925639 (E_RNA)
where:
Base-Base interactions energy: -142.216
where: short stacking energy: -57.891
Base-Backbone interact. energy: -1.975
local terms energy: -73.734058
where:
bonds (distance) C4'-P energy: -14.588
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -17.319
flat angles P-C4'-P energy: -6.856
tors. eta vs tors. theta energy: -13.910
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -208.447653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.447653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.480900 (E_RNA)
where:
Base-Base interactions energy: -140.106
where: short stacking energy: -58.975
Base-Backbone interact. energy: -1.109
local terms energy: -67.266193
where:
bonds (distance) C4'-P energy: -10.903
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -14.161
flat angles P-C4'-P energy: -12.439
tors. eta vs tors. theta energy: -13.188
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: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -206.801028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.801028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.127468 (E_RNA)
where:
Base-Base interactions energy: -137.736
where: short stacking energy: -54.276
Base-Backbone interact. energy: -0.379
local terms energy: -69.012585
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -17.222
flat angles C4'-P-C4' energy: -9.875
flat angles P-C4'-P energy: -9.280
tors. eta vs tors. theta energy: -16.617
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -203.458514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.458514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.362850 (E_RNA)
where:
Base-Base interactions energy: -126.355
where: short stacking energy: -48.354
Base-Backbone interact. energy: -0.464
local terms energy: -77.543522
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -18.707
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -12.931
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -158.739897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.739897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.533204 (E_RNA)
where:
Base-Base interactions energy: -113.288
where: short stacking energy: -45.071
Base-Backbone interact. energy: -0.548
local terms energy: -48.759098
where:
bonds (distance) C4'-P energy: -11.722
bonds (distance) P-C4' energy: -11.909
flat angles C4'-P-C4' energy: -6.210
flat angles P-C4'-P energy: -11.078
tors. eta vs tors. theta energy: -7.841
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -155.734792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.734792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.249737 (E_RNA)
where:
Base-Base interactions energy: -107.132
where: short stacking energy: -35.196
Base-Backbone interact. energy: -0.307
local terms energy: -53.726844
where:
bonds (distance) C4'-P energy: -14.575
bonds (distance) P-C4' energy: -9.002
flat angles C4'-P-C4' energy: -11.205
flat angles P-C4'-P energy: -8.668
tors. eta vs tors. theta energy: -10.277
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -157.145343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.145343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.834354 (E_RNA)
where:
Base-Base interactions energy: -112.068
where: short stacking energy: -40.309
Base-Backbone interact. energy: 0.119
local terms energy: -47.677648
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -12.939
flat angles C4'-P-C4' energy: -10.845
flat angles P-C4'-P energy: -2.903
tors. eta vs tors. theta energy: -8.228
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -221.890325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.890325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.947975 (E_RNA)
where:
Base-Base interactions energy: -139.060
where: short stacking energy: -60.853
Base-Backbone interact. energy: -1.977
local terms energy: -82.345294
where:
bonds (distance) C4'-P energy: -17.423
bonds (distance) P-C4' energy: -18.596
flat angles C4'-P-C4' energy: -17.558
flat angles P-C4'-P energy: -12.227
tors. eta vs tors. theta energy: -16.542
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -228.543861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.543861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.896520 (E_RNA)
where:
Base-Base interactions energy: -146.699
where: short stacking energy: -61.559
Base-Backbone interact. energy: -0.549
local terms energy: -81.648120
where:
bonds (distance) C4'-P energy: -15.503
bonds (distance) P-C4' energy: -16.990
flat angles C4'-P-C4' energy: -19.166
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -17.243
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: 5
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -207.320851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.320851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.705381 (E_RNA)
where:
Base-Base interactions energy: -131.291
where: short stacking energy: -58.236
Base-Backbone interact. energy: -0.196
local terms energy: -77.217891
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -18.351
flat angles C4'-P-C4' energy: -15.022
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: -14.634
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -195.474244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.474244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.551117 (E_RNA)
where:
Base-Base interactions energy: -130.757
where: short stacking energy: -52.991
Base-Backbone interact. energy: -0.917
local terms energy: -63.877752
where:
bonds (distance) C4'-P energy: -14.380
bonds (distance) P-C4' energy: -14.470
flat angles C4'-P-C4' energy: -13.142
flat angles P-C4'-P energy: -11.127
tors. eta vs tors. theta energy: -10.759
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -205.944670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.944670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.993178 (E_RNA)
where:
Base-Base interactions energy: -137.786
where: short stacking energy: -57.296
Base-Backbone interact. energy: -0.574
local terms energy: -67.633291
where:
bonds (distance) C4'-P energy: -10.675
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -6.802
tors. eta vs tors. theta energy: -15.938
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: 7
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -176.913605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.913605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.460601 (E_RNA)
where:
Base-Base interactions energy: -119.726
where: short stacking energy: -41.805
Base-Backbone interact. energy: -0.210
local terms energy: -58.944159
where:
bonds (distance) C4'-P energy: -15.441
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -14.208
flat angles P-C4'-P energy: -5.130
tors. eta vs tors. theta energy: -8.105
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -166.456073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.456073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.214257 (E_RNA)
where:
Base-Base interactions energy: -102.512
where: short stacking energy: -31.352
Base-Backbone interact. energy: -2.595
local terms energy: -65.107856
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -19.405
flat angles C4'-P-C4' energy: -14.956
flat angles P-C4'-P energy: -8.964
tors. eta vs tors. theta energy: -5.316
Dist. restrs. and SS energy: 3.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -152.313205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.313205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.667682 (E_RNA)
where:
Base-Base interactions energy: -101.341
where: short stacking energy: -29.927
Base-Backbone interact. energy: -0.454
local terms energy: -53.873245
where:
bonds (distance) C4'-P energy: -10.767
bonds (distance) P-C4' energy: -15.236
flat angles C4'-P-C4' energy: -12.856
flat angles P-C4'-P energy: -8.783
tors. eta vs tors. theta energy: -6.231
Dist. restrs. and SS energy: 3.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -219.567683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.567683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.703600 (E_RNA)
where:
Base-Base interactions energy: -138.573
where: short stacking energy: -56.499
Base-Backbone interact. energy: -0.115
local terms energy: -81.015150
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -13.234
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -222.445141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.445141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.741728 (E_RNA)
where:
Base-Base interactions energy: -145.552
where: short stacking energy: -59.626
Base-Backbone interact. energy: -0.514
local terms energy: -76.676192
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -18.758
flat angles C4'-P-C4' energy: -11.834
flat angles P-C4'-P energy: -10.335
tors. eta vs tors. theta energy: -19.063
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: 3
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -213.364903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.364903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.541386 (E_RNA)
where:
Base-Base interactions energy: -148.552
where: short stacking energy: -55.300
Base-Backbone interact. energy: -0.414
local terms energy: -64.887982
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -7.550
flat angles C4'-P-C4' energy: -17.483
flat angles P-C4'-P energy: -8.386
tors. eta vs tors. theta energy: -13.505
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -208.183398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.183398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.878691 (E_RNA)
where:
Base-Base interactions energy: -136.318
where: short stacking energy: -56.464
Base-Backbone interact. energy: -0.324
local terms energy: -72.366455
where:
bonds (distance) C4'-P energy: -11.771
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -10.810
flat angles P-C4'-P energy: -14.324
tors. eta vs tors. theta energy: -15.198
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -188.562734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.562734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.742467 (E_RNA)
where:
Base-Base interactions energy: -130.329
where: short stacking energy: -53.397
Base-Backbone interact. energy: 3.517
local terms energy: -62.930383
where:
bonds (distance) C4'-P energy: -11.242
bonds (distance) P-C4' energy: -16.601
flat angles C4'-P-C4' energy: -16.834
flat angles P-C4'-P energy: -6.718
tors. eta vs tors. theta energy: -11.536
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -176.403180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.385133 (E_RNA)
where:
Base-Base interactions energy: -113.615
where: short stacking energy: -35.630
Base-Backbone interact. energy: 0.880
local terms energy: -65.767992
where:
bonds (distance) C4'-P energy: -15.122
bonds (distance) P-C4' energy: -16.081
flat angles C4'-P-C4' energy: -11.687
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -10.132
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -181.438062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.438062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.828183 (E_RNA)
where:
Base-Base interactions energy: -126.250
where: short stacking energy: -49.790
Base-Backbone interact. energy: -0.144
local terms energy: -59.922327
where:
bonds (distance) C4'-P energy: -15.034
bonds (distance) P-C4' energy: -9.098
flat angles C4'-P-C4' energy: -10.001
flat angles P-C4'-P energy: -11.803
tors. eta vs tors. theta energy: -13.986
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.488 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -171.523598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.523598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.827727 (E_RNA)
where:
Base-Base interactions energy: -108.985
where: short stacking energy: -48.754
Base-Backbone interact. energy: -0.203
local terms energy: -65.639431
where:
bonds (distance) C4'-P energy: -13.325
bonds (distance) P-C4' energy: -17.667
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -8.266
tors. eta vs tors. theta energy: -13.086
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -224.071654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.071654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.401630 (E_RNA)
where:
Base-Base interactions energy: -154.257
where: short stacking energy: -64.774
Base-Backbone interact. energy: 0.009
local terms energy: -70.154334
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -13.783
flat angles C4'-P-C4' energy: -18.109
flat angles P-C4'-P energy: -8.988
tors. eta vs tors. theta energy: -14.602
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: 1
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -214.985473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.985473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.944526 (E_RNA)
where:
Base-Base interactions energy: -143.758
where: short stacking energy: -57.944
Base-Backbone interact. energy: -1.556
local terms energy: -70.630384
where:
bonds (distance) C4'-P energy: -12.771
bonds (distance) P-C4' energy: -10.231
flat angles C4'-P-C4' energy: -17.302
flat angles P-C4'-P energy: -13.481
tors. eta vs tors. theta energy: -16.846
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: 8
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -224.369324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.369324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.379119 (E_RNA)
where:
Base-Base interactions energy: -146.460
where: short stacking energy: -64.169
Base-Backbone interact. energy: -0.620
local terms energy: -77.445532
where:
bonds (distance) C4'-P energy: -10.569
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -14.425
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -18.129
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -207.646237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.646237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.802375 (E_RNA)
where:
Base-Base interactions energy: -138.222
where: short stacking energy: -46.302
Base-Backbone interact. energy: 1.967
local terms energy: -71.547525
where:
bonds (distance) C4'-P energy: -14.141
bonds (distance) P-C4' energy: -14.958
flat angles C4'-P-C4' energy: -16.449
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -14.630
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: 6
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -175.892753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.892753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.517156 (E_RNA)
where:
Base-Base interactions energy: -111.422
where: short stacking energy: -30.541
Base-Backbone interact. energy: -1.572
local terms energy: -63.825309
where:
bonds (distance) C4'-P energy: -17.605
bonds (distance) P-C4' energy: -14.383
flat angles C4'-P-C4' energy: -13.863
flat angles P-C4'-P energy: -10.267
tors. eta vs tors. theta energy: -7.706
Dist. restrs. and SS energy: 0.624 (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: 4
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -164.654915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.654915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.124801 (E_RNA)
where:
Base-Base interactions energy: -114.000
where: short stacking energy: -41.562
Base-Backbone interact. energy: -0.699
local terms energy: -51.425776
where:
bonds (distance) C4'-P energy: -15.932
bonds (distance) P-C4' energy: -14.832
flat angles C4'-P-C4' energy: -6.906
flat angles P-C4'-P energy: -6.786
tors. eta vs tors. theta energy: -6.969
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -183.353282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.353282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.020536 (E_RNA)
where:
Base-Base interactions energy: -127.674
where: short stacking energy: -54.563
Base-Backbone interact. energy: -0.141
local terms energy: -56.205594
where:
bonds (distance) C4'-P energy: -12.509
bonds (distance) P-C4' energy: -9.876
flat angles C4'-P-C4' energy: -12.034
flat angles P-C4'-P energy: -6.100
tors. eta vs tors. theta energy: -15.686
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -153.730099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.730099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.476940 (E_RNA)
where:
Base-Base interactions energy: -103.685
where: short stacking energy: -40.607
Base-Backbone interact. energy: -0.019
local terms energy: -55.330772
where:
bonds (distance) C4'-P energy: -14.807
bonds (distance) P-C4' energy: -12.470
flat angles C4'-P-C4' energy: -14.001
flat angles P-C4'-P energy: -9.130
tors. eta vs tors. theta energy: -4.923
Dist. restrs. and SS energy: 4.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -224.835926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.835926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.307814 (E_RNA)
where:
Base-Base interactions energy: -144.874
where: short stacking energy: -60.618
Base-Backbone interact. energy: -0.398
local terms energy: -80.036728
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -16.330
flat angles P-C4'-P energy: -12.269
tors. eta vs tors. theta energy: -14.912
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: 2, replica: 8
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -233.094472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.094472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.575469 (E_RNA)
where:
Base-Base interactions energy: -154.773
where: short stacking energy: -67.974
Base-Backbone interact. energy: 1.451
local terms energy: -80.254282
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -17.548
flat angles C4'-P-C4' energy: -14.483
flat angles P-C4'-P energy: -13.860
tors. eta vs tors. theta energy: -18.389
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -222.183950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.183950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.632882 (E_RNA)
where:
Base-Base interactions energy: -149.870
where: short stacking energy: -62.618
Base-Backbone interact. energy: 0.317
local terms energy: -73.079732
where:
bonds (distance) C4'-P energy: -13.841
bonds (distance) P-C4' energy: -15.077
flat angles C4'-P-C4' energy: -13.398
flat angles P-C4'-P energy: -13.881
tors. eta vs tors. theta energy: -16.884
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -208.037712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.037712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.962777 (E_RNA)
where:
Base-Base interactions energy: -139.385
where: short stacking energy: -44.879
Base-Backbone interact. energy: -1.072
local terms energy: -68.505409
where:
bonds (distance) C4'-P energy: -13.832
bonds (distance) P-C4' energy: -18.295
flat angles C4'-P-C4' energy: -15.259
flat angles P-C4'-P energy: -8.109
tors. eta vs tors. theta energy: -13.010
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -188.249457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.249457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.295061 (E_RNA)
where:
Base-Base interactions energy: -131.657
where: short stacking energy: -44.627
Base-Backbone interact. energy: -0.340
local terms energy: -56.946260
where:
bonds (distance) C4'-P energy: -12.095
bonds (distance) P-C4' energy: -16.660
flat angles C4'-P-C4' energy: -12.790
flat angles P-C4'-P energy: -5.971
tors. eta vs tors. theta energy: -9.430
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -187.241627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.241627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.655066 (E_RNA)
where:
Base-Base interactions energy: -131.444
where: short stacking energy: -44.345
Base-Backbone interact. energy: -0.037
local terms energy: -57.186413
where:
bonds (distance) C4'-P energy: -12.183
bonds (distance) P-C4' energy: -16.967
flat angles C4'-P-C4' energy: -15.002
flat angles P-C4'-P energy: -7.445
tors. eta vs tors. theta energy: -5.590
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -153.220553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.220553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.289499 (E_RNA)
where:
Base-Base interactions energy: -104.078
where: short stacking energy: -41.364
Base-Backbone interact. energy: -0.561
local terms energy: -53.650432
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -16.441
flat angles C4'-P-C4' energy: -10.545
flat angles P-C4'-P energy: -4.165
tors. eta vs tors. theta energy: -8.795
Dist. restrs. and SS energy: 5.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -140.911406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.911406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.529583 (E_RNA)
where:
Base-Base interactions energy: -97.289
where: short stacking energy: -30.907
Base-Backbone interact. energy: -0.232
local terms energy: -47.007805
where:
bonds (distance) C4'-P energy: -12.380
bonds (distance) P-C4' energy: -14.565
flat angles C4'-P-C4' energy: -12.970
flat angles P-C4'-P energy: -5.806
tors. eta vs tors. theta energy: -1.287
Dist. restrs. and SS energy: 3.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -231.568862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.568862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.999216 (E_RNA)
where:
Base-Base interactions energy: -153.264
where: short stacking energy: -65.163
Base-Backbone interact. energy: -0.489
local terms energy: -79.071197
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -16.504
flat angles P-C4'-P energy: -12.855
tors. eta vs tors. theta energy: -16.804
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -220.747603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.747603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.987319 (E_RNA)
where:
Base-Base interactions energy: -153.013
where: short stacking energy: -68.971
Base-Backbone interact. energy: -0.196
local terms energy: -67.778055
where:
bonds (distance) C4'-P energy: -13.158
bonds (distance) P-C4' energy: -13.666
flat angles C4'-P-C4' energy: -13.589
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -15.774
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -212.761106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.761106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.218200 (E_RNA)
where:
Base-Base interactions energy: -143.994
where: short stacking energy: -56.850
Base-Backbone interact. energy: -1.601
local terms energy: -67.623277
where:
bonds (distance) C4'-P energy: -13.292
bonds (distance) P-C4' energy: -10.886
flat angles C4'-P-C4' energy: -16.212
flat angles P-C4'-P energy: -12.104
tors. eta vs tors. theta energy: -15.129
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: 4, replica: 1
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -203.106402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.106402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.519041 (E_RNA)
where:
Base-Base interactions energy: -136.033
where: short stacking energy: -56.780
Base-Backbone interact. energy: -0.007
local terms energy: -67.479450
where:
bonds (distance) C4'-P energy: -13.088
bonds (distance) P-C4' energy: -16.628
flat angles C4'-P-C4' energy: -13.843
flat angles P-C4'-P energy: -12.068
tors. eta vs tors. theta energy: -11.853
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -196.556936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.556936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.706390 (E_RNA)
where:
Base-Base interactions energy: -129.621
where: short stacking energy: -51.662
Base-Backbone interact. energy: -0.202
local terms energy: -69.327611
where:
bonds (distance) C4'-P energy: -17.881
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -13.007
flat angles P-C4'-P energy: -8.663
tors. eta vs tors. theta energy: -13.794
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -192.569515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.569515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.015560 (E_RNA)
where:
Base-Base interactions energy: -130.359
where: short stacking energy: -49.637
Base-Backbone interact. energy: -1.111
local terms energy: -62.546234
where:
bonds (distance) C4'-P energy: -13.394
bonds (distance) P-C4' energy: -13.207
flat angles C4'-P-C4' energy: -15.730
flat angles P-C4'-P energy: -10.824
tors. eta vs tors. theta energy: -9.391
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: 7, replica: 2
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -165.620278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.620278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.966864 (E_RNA)
where:
Base-Base interactions energy: -112.206
where: short stacking energy: -35.421
Base-Backbone interact. energy: -0.272
local terms energy: -57.489533
where:
bonds (distance) C4'-P energy: -14.587
bonds (distance) P-C4' energy: -11.739
flat angles C4'-P-C4' energy: -13.729
flat angles P-C4'-P energy: -7.565
tors. eta vs tors. theta energy: -9.870
Dist. restrs. and SS energy: 4.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -163.285549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.285549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.638687 (E_RNA)
where:
Base-Base interactions energy: -112.359
where: short stacking energy: -39.238
Base-Backbone interact. energy: -0.347
local terms energy: -51.932429
where:
bonds (distance) C4'-P energy: -9.377
bonds (distance) P-C4' energy: -9.440
flat angles C4'-P-C4' energy: -14.592
flat angles P-C4'-P energy: -11.763
tors. eta vs tors. theta energy: -6.761
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -232.866659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.866659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.035114 (E_RNA)
where:
Base-Base interactions energy: -152.009
where: short stacking energy: -67.227
Base-Backbone interact. energy: -0.524
local terms energy: -80.501903
where:
bonds (distance) C4'-P energy: -16.474
bonds (distance) P-C4' energy: -18.185
flat angles C4'-P-C4' energy: -16.843
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: -16.319
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -226.546516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.546516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.580697 (E_RNA)
where:
Base-Base interactions energy: -148.473
where: short stacking energy: -64.617
Base-Backbone interact. energy: -0.442
local terms energy: -77.666442
where:
bonds (distance) C4'-P energy: -18.880
bonds (distance) P-C4' energy: -10.131
flat angles C4'-P-C4' energy: -19.253
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -16.426
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -208.362037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.362037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.706785 (E_RNA)
where:
Base-Base interactions energy: -137.700
where: short stacking energy: -46.781
Base-Backbone interact. energy: -1.311
local terms energy: -69.695932
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -17.440
flat angles C4'-P-C4' energy: -12.762
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -12.449
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: 1
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -212.647741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.647741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.792517 (E_RNA)
where:
Base-Base interactions energy: -136.313
where: short stacking energy: -54.681
Base-Backbone interact. energy: -1.397
local terms energy: -75.082542
where:
bonds (distance) C4'-P energy: -17.199
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -16.545
flat angles P-C4'-P energy: -12.900
tors. eta vs tors. theta energy: -12.462
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -185.880992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.880992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.029557 (E_RNA)
where:
Base-Base interactions energy: -124.203
where: short stacking energy: -45.628
Base-Backbone interact. energy: -0.489
local terms energy: -61.359271
where:
bonds (distance) C4'-P energy: -13.429
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -12.124
flat angles P-C4'-P energy: -3.540
tors. eta vs tors. theta energy: -12.732
Dist. restrs. and SS energy: 0.149 (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: 2
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -175.171254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.171254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.371687 (E_RNA)
where:
Base-Base interactions energy: -118.727
where: short stacking energy: -52.060
Base-Backbone interact. energy: -0.138
local terms energy: -63.507346
where:
bonds (distance) C4'-P energy: -10.199
bonds (distance) P-C4' energy: -17.816
flat angles C4'-P-C4' energy: -14.375
flat angles P-C4'-P energy: -5.227
tors. eta vs tors. theta energy: -15.891
Dist. restrs. and SS energy: 7.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -164.372650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.372650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.539188 (E_RNA)
where:
Base-Base interactions energy: -99.729
where: short stacking energy: -39.966
Base-Backbone interact. energy: -0.153
local terms energy: -71.656694
where:
bonds (distance) C4'-P energy: -17.327
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -15.913
flat angles P-C4'-P energy: -9.127
tors. eta vs tors. theta energy: -12.193
Dist. restrs. and SS energy: 7.167 (S_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: 259
Temperature: 1.350000
Total energy: -157.687546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.687546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.574835 (E_RNA)
where:
Base-Base interactions energy: -113.687
where: short stacking energy: -40.161
Base-Backbone interact. energy: -0.747
local terms energy: -48.140889
where:
bonds (distance) C4'-P energy: -8.708
bonds (distance) P-C4' energy: -13.451
flat angles C4'-P-C4' energy: -8.222
flat angles P-C4'-P energy: -8.983
tors. eta vs tors. theta energy: -8.777
Dist. restrs. and SS energy: 4.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -231.424407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.424407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.810445 (E_RNA)
where:
Base-Base interactions energy: -158.437
where: short stacking energy: -68.348
Base-Backbone interact. energy: -0.487
local terms energy: -72.886050
where:
bonds (distance) C4'-P energy: -13.076
bonds (distance) P-C4' energy: -15.377
flat angles C4'-P-C4' energy: -15.063
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -17.940
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -221.483025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.483025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.891696 (E_RNA)
where:
Base-Base interactions energy: -140.387
where: short stacking energy: -59.466
Base-Backbone interact. energy: 1.515
local terms energy: -83.019444
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -16.367
flat angles C4'-P-C4' energy: -18.538
flat angles P-C4'-P energy: -13.856
tors. eta vs tors. theta energy: -18.115
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -206.199518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.199518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.265214 (E_RNA)
where:
Base-Base interactions energy: -143.389
where: short stacking energy: -58.177
Base-Backbone interact. energy: -0.415
local terms energy: -63.461642
where:
bonds (distance) C4'-P energy: -10.559
bonds (distance) P-C4' energy: -16.220
flat angles C4'-P-C4' energy: -15.664
flat angles P-C4'-P energy: -10.175
tors. eta vs tors. theta energy: -10.844
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: 4, replica: 1
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -214.040260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.040260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.054010 (E_RNA)
where:
Base-Base interactions energy: -140.868
where: short stacking energy: -53.808
Base-Backbone interact. energy: -0.044
local terms energy: -73.142713
where:
bonds (distance) C4'-P energy: -15.655
bonds (distance) P-C4' energy: -16.431
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -12.255
tors. eta vs tors. theta energy: -11.804
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: 2
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -170.226668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.226668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.462800 (E_RNA)
where:
Base-Base interactions energy: -112.263
where: short stacking energy: -45.630
Base-Backbone interact. energy: -0.083
local terms energy: -64.116893
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -12.621
flat angles P-C4'-P energy: -3.444
tors. eta vs tors. theta energy: -10.556
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -185.700338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.700338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.993834 (E_RNA)
where:
Base-Base interactions energy: -117.003
where: short stacking energy: -39.707
Base-Backbone interact. energy: -0.347
local terms energy: -70.233670
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -18.994
flat angles C4'-P-C4' energy: -17.698
flat angles P-C4'-P energy: -8.282
tors. eta vs tors. theta energy: -10.333
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -161.165564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.165564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.372754 (E_RNA)
where:
Base-Base interactions energy: -107.252
where: short stacking energy: -40.891
Base-Backbone interact. energy: -0.676
local terms energy: -55.444325
where:
bonds (distance) C4'-P energy: -12.612
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -13.643
flat angles P-C4'-P energy: -5.444
tors. eta vs tors. theta energy: -4.632
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -165.173290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.173290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.402152 (E_RNA)
where:
Base-Base interactions energy: -117.132
where: short stacking energy: -41.659
Base-Backbone interact. energy: -1.392
local terms energy: -46.877588
where:
bonds (distance) C4'-P energy: -12.187
bonds (distance) P-C4' energy: -13.686
flat angles C4'-P-C4' energy: -11.162
flat angles P-C4'-P energy: -0.419
tors. eta vs tors. theta energy: -9.424
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: 1, replica: 8
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -230.954487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.954487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.141071 (E_RNA)
where:
Base-Base interactions energy: -162.551
where: short stacking energy: -76.328
Base-Backbone interact. energy: -0.698
local terms energy: -67.891455
where:
bonds (distance) C4'-P energy: -12.955
bonds (distance) P-C4' energy: -12.499
flat angles C4'-P-C4' energy: -14.187
flat angles P-C4'-P energy: -9.297
tors. eta vs tors. theta energy: -18.952
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: 5
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -219.106159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.106159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.446125 (E_RNA)
where:
Base-Base interactions energy: -143.896
where: short stacking energy: -56.508
Base-Backbone interact. energy: -0.463
local terms energy: -75.086843
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -19.735
flat angles C4'-P-C4' energy: -18.676
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -12.630
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: 3
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -222.253312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.253312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.565077 (E_RNA)
where:
Base-Base interactions energy: -150.130
where: short stacking energy: -60.148
Base-Backbone interact. energy: -1.166
local terms energy: -71.269178
where:
bonds (distance) C4'-P energy: -16.306
bonds (distance) P-C4' energy: -14.627
flat angles C4'-P-C4' energy: -13.884
flat angles P-C4'-P energy: -8.845
tors. eta vs tors. theta energy: -17.607
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -209.127849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.127849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.989220 (E_RNA)
where:
Base-Base interactions energy: -137.075
where: short stacking energy: -54.358
Base-Backbone interact. energy: -0.140
local terms energy: -72.774435
where:
bonds (distance) C4'-P energy: -13.805
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -14.636
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: -13.133
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -173.819930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.819930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.896564 (E_RNA)
where:
Base-Base interactions energy: -109.087
where: short stacking energy: -35.164
Base-Backbone interact. energy: -0.425
local terms energy: -67.384284
where:
bonds (distance) C4'-P energy: -15.820
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -16.383
flat angles P-C4'-P energy: -10.262
tors. eta vs tors. theta energy: -7.125
Dist. restrs. and SS energy: 3.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -205.469779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.469779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.689520 (E_RNA)
where:
Base-Base interactions energy: -138.892
where: short stacking energy: -59.327
Base-Backbone interact. energy: -0.264
local terms energy: -66.533534
where:
bonds (distance) C4'-P energy: -14.528
bonds (distance) P-C4' energy: -15.235
flat angles C4'-P-C4' energy: -14.446
flat angles P-C4'-P energy: -6.825
tors. eta vs tors. theta energy: -15.500
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: 4
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -172.406672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.406672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.736268 (E_RNA)
where:
Base-Base interactions energy: -108.776
where: short stacking energy: -45.170
Base-Backbone interact. energy: -0.701
local terms energy: -65.258734
where:
bonds (distance) C4'-P energy: -18.347
bonds (distance) P-C4' energy: -16.592
flat angles C4'-P-C4' energy: -15.243
flat angles P-C4'-P energy: -3.982
tors. eta vs tors. theta energy: -11.096
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -163.719681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.719681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.298797 (E_RNA)
where:
Base-Base interactions energy: -103.856
where: short stacking energy: -42.346
Base-Backbone interact. energy: -1.070
local terms energy: -61.372811
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -15.961
flat angles C4'-P-C4' energy: -13.368
flat angles P-C4'-P energy: -7.447
tors. eta vs tors. theta energy: -8.523
Dist. restrs. and SS energy: 2.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -237.482814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.482814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.699716 (E_RNA)
where:
Base-Base interactions energy: -151.205
where: short stacking energy: -65.556
Base-Backbone interact. energy: -0.659
local terms energy: -85.898914
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -17.610
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -14.225
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -225.621558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.621558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.712875 (E_RNA)
where:
Base-Base interactions energy: -151.383
where: short stacking energy: -64.887
Base-Backbone interact. energy: 0.227
local terms energy: -74.593521
where:
bonds (distance) C4'-P energy: -15.547
bonds (distance) P-C4' energy: -13.773
flat angles C4'-P-C4' energy: -17.550
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -14.994
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -211.596721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.596721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.975773 (E_RNA)
where:
Base-Base interactions energy: -138.227
where: short stacking energy: -50.375
Base-Backbone interact. energy: -0.709
local terms energy: -73.039978
where:
bonds (distance) C4'-P energy: -15.196
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -15.091
flat angles P-C4'-P energy: -11.354
tors. eta vs tors. theta energy: -13.881
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -195.177637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.177637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.225798 (E_RNA)
where:
Base-Base interactions energy: -121.371
where: short stacking energy: -52.374
Base-Backbone interact. energy: -2.756
local terms energy: -72.099358
where:
bonds (distance) C4'-P energy: -15.381
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -16.547
flat angles P-C4'-P energy: -9.879
tors. eta vs tors. theta energy: -13.824
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: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -208.534062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.534062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.921067 (E_RNA)
where:
Base-Base interactions energy: -133.870
where: short stacking energy: -59.306
Base-Backbone interact. energy: -0.220
local terms energy: -76.429118
where:
bonds (distance) C4'-P energy: -15.635
bonds (distance) P-C4' energy: -16.899
flat angles C4'-P-C4' energy: -14.490
flat angles P-C4'-P energy: -12.438
tors. eta vs tors. theta energy: -16.967
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -143.073369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.073369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.975220 (E_RNA)
where:
Base-Base interactions energy: -89.674
where: short stacking energy: -29.874
Base-Backbone interact. energy: -0.209
local terms energy: -57.091604
where:
bonds (distance) C4'-P energy: -12.167
bonds (distance) P-C4' energy: -17.442
flat angles C4'-P-C4' energy: -12.259
flat angles P-C4'-P energy: -12.648
tors. eta vs tors. theta energy: -2.577
Dist. restrs. and SS energy: 3.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -170.964298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.964298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.760369 (E_RNA)
where:
Base-Base interactions energy: -110.674
where: short stacking energy: -34.034
Base-Backbone interact. energy: 0.001
local terms energy: -62.087339
where:
bonds (distance) C4'-P energy: -11.512
bonds (distance) P-C4' energy: -14.885
flat angles C4'-P-C4' energy: -13.670
flat angles P-C4'-P energy: -11.192
tors. eta vs tors. theta energy: -10.828
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -147.854834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.854834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.389190 (E_RNA)
where:
Base-Base interactions energy: -94.832
where: short stacking energy: -31.125
Base-Backbone interact. energy: -0.661
local terms energy: -59.404404
where:
bonds (distance) C4'-P energy: -4.138
bonds (distance) P-C4' energy: -18.644
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -12.624
tors. eta vs tors. theta energy: -7.813
Dist. restrs. and SS energy: 5.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -229.242527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.242527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.339236 (E_RNA)
where:
Base-Base interactions energy: -153.455
where: short stacking energy: -66.498
Base-Backbone interact. energy: -0.426
local terms energy: -75.458666
where:
bonds (distance) C4'-P energy: -16.066
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -15.412
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -13.427
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -223.207093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.207093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.747410 (E_RNA)
where:
Base-Base interactions energy: -152.763
where: short stacking energy: -65.869
Base-Backbone interact. energy: 1.283
local terms energy: -72.267692
where:
bonds (distance) C4'-P energy: -13.527
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -13.543
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -14.603
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -212.060065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.060065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.485957 (E_RNA)
where:
Base-Base interactions energy: -140.992
where: short stacking energy: -51.311
Base-Backbone interact. energy: 1.713
local terms energy: -73.207014
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -19.214
flat angles C4'-P-C4' energy: -12.699
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -13.785
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -210.598986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.598986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.755551 (E_RNA)
where:
Base-Base interactions energy: -133.903
where: short stacking energy: -55.467
Base-Backbone interact. energy: -0.244
local terms energy: -76.608184
where:
bonds (distance) C4'-P energy: -15.002
bonds (distance) P-C4' energy: -17.590
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -14.811
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -206.658188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.658188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.735902 (E_RNA)
where:
Base-Base interactions energy: -139.624
where: short stacking energy: -58.710
Base-Backbone interact. energy: -0.355
local terms energy: -66.756461
where:
bonds (distance) C4'-P energy: -8.196
bonds (distance) P-C4' energy: -15.564
flat angles C4'-P-C4' energy: -17.484
flat angles P-C4'-P energy: -8.142
tors. eta vs tors. theta energy: -17.371
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: 6, replica: 4
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -161.071827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.071827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.643454 (E_RNA)
where:
Base-Base interactions energy: -112.673
where: short stacking energy: -36.608
Base-Backbone interact. energy: -0.528
local terms energy: -49.442927
where:
bonds (distance) C4'-P energy: -11.042
bonds (distance) P-C4' energy: -13.336
flat angles C4'-P-C4' energy: -11.867
flat angles P-C4'-P energy: -8.551
tors. eta vs tors. theta energy: -4.646
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -135.683224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.683224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.125632 (E_RNA)
where:
Base-Base interactions energy: -87.689
where: short stacking energy: -32.091
Base-Backbone interact. energy: -0.300
local terms energy: -50.136272
where:
bonds (distance) C4'-P energy: -14.760
bonds (distance) P-C4' energy: -14.008
flat angles C4'-P-C4' energy: -10.990
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -0.846
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -139.110571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.110571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.809326 (E_RNA)
where:
Base-Base interactions energy: -101.496
where: short stacking energy: -34.035
Base-Backbone interact. energy: 1.628
local terms energy: -47.941505
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -11.316
flat angles C4'-P-C4' energy: -10.133
flat angles P-C4'-P energy: -5.855
tors. eta vs tors. theta energy: -5.484
Dist. restrs. and SS energy: 8.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -228.831274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.831274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.921901 (E_RNA)
where:
Base-Base interactions energy: -148.842
where: short stacking energy: -64.257
Base-Backbone interact. energy: -0.478
local terms energy: -79.601579
where:
bonds (distance) C4'-P energy: -15.648
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -14.809
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -17.920
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -232.110475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.110475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.180879 (E_RNA)
where:
Base-Base interactions energy: -147.592
where: short stacking energy: -59.346
Base-Backbone interact. energy: -0.726
local terms energy: -83.863498
where:
bonds (distance) C4'-P energy: -19.071
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -18.212
flat angles P-C4'-P energy: -13.551
tors. eta vs tors. theta energy: -16.595
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: 3, replica: 1
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -204.767584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.767584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.301623 (E_RNA)
where:
Base-Base interactions energy: -132.426
where: short stacking energy: -49.881
Base-Backbone interact. energy: -1.186
local terms energy: -71.689853
where:
bonds (distance) C4'-P energy: -16.259
bonds (distance) P-C4' energy: -15.288
flat angles C4'-P-C4' energy: -19.326
flat angles P-C4'-P energy: -5.863
tors. eta vs tors. theta energy: -14.955
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -202.451841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.451841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.481246 (E_RNA)
where:
Base-Base interactions energy: -131.923
where: short stacking energy: -46.633
Base-Backbone interact. energy: -1.286
local terms energy: -69.271810
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -20.493
flat angles C4'-P-C4' energy: -13.858
flat angles P-C4'-P energy: -11.113
tors. eta vs tors. theta energy: -7.024
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: 5, replica: 7
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -211.699991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.699991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.257700 (E_RNA)
where:
Base-Base interactions energy: -141.495
where: short stacking energy: -60.186
Base-Backbone interact. energy: 1.031
local terms energy: -71.793361
where:
bonds (distance) C4'-P energy: -16.965
bonds (distance) P-C4' energy: -11.621
flat angles C4'-P-C4' energy: -16.567
flat angles P-C4'-P energy: -12.116
tors. eta vs tors. theta energy: -14.524
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -186.643417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.643417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.325118 (E_RNA)
where:
Base-Base interactions energy: -124.794
where: short stacking energy: -52.879
Base-Backbone interact. energy: 0.847
local terms energy: -63.377979
where:
bonds (distance) C4'-P energy: -16.189
bonds (distance) P-C4' energy: -16.801
flat angles C4'-P-C4' energy: -13.021
flat angles P-C4'-P energy: -7.421
tors. eta vs tors. theta energy: -9.946
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -139.180186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.180186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.909185 (E_RNA)
where:
Base-Base interactions energy: -87.273
where: short stacking energy: -28.937
Base-Backbone interact. energy: -1.632
local terms energy: -53.003899
where:
bonds (distance) C4'-P energy: -11.843
bonds (distance) P-C4' energy: -12.253
flat angles C4'-P-C4' energy: -15.653
flat angles P-C4'-P energy: -9.663
tors. eta vs tors. theta energy: -3.592
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: 2
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -119.758395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.758395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.030571 (E_RNA)
where:
Base-Base interactions energy: -87.915
where: short stacking energy: -31.619
Base-Backbone interact. energy: -0.381
local terms energy: -39.734334
where:
bonds (distance) C4'-P energy: -11.401
bonds (distance) P-C4' energy: -4.112
flat angles C4'-P-C4' energy: -4.987
flat angles P-C4'-P energy: -9.994
tors. eta vs tors. theta energy: -9.241
Dist. restrs. and SS energy: 8.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -231.713805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.262342 (E_RNA)
where:
Base-Base interactions energy: -150.658
where: short stacking energy: -66.549
Base-Backbone interact. energy: -0.427
local terms energy: -81.178028
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -15.934
flat angles C4'-P-C4' energy: -18.914
flat angles P-C4'-P energy: -10.632
tors. eta vs tors. theta energy: -17.642
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: 2, replica: 8
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -217.474804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.474804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.837477 (E_RNA)
where:
Base-Base interactions energy: -145.878
where: short stacking energy: -62.382
Base-Backbone interact. energy: -0.734
local terms energy: -71.225210
where:
bonds (distance) C4'-P energy: -13.494
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -12.602
flat angles P-C4'-P energy: -9.290
tors. eta vs tors. theta energy: -16.800
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: 1
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -210.904070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.904070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.034902 (E_RNA)
where:
Base-Base interactions energy: -142.009
where: short stacking energy: -58.074
Base-Backbone interact. energy: -1.176
local terms energy: -67.850224
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -15.315
flat angles C4'-P-C4' energy: -11.414
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -13.916
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -201.422432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.422432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.224886 (E_RNA)
where:
Base-Base interactions energy: -124.183
where: short stacking energy: -51.464
Base-Backbone interact. energy: -0.226
local terms energy: -77.816039
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -18.492
flat angles C4'-P-C4' energy: -14.670
flat angles P-C4'-P energy: -14.006
tors. eta vs tors. theta energy: -15.406
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -180.419376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.419376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.711482 (E_RNA)
where:
Base-Base interactions energy: -126.457
where: short stacking energy: -50.591
Base-Backbone interact. energy: -1.005
local terms energy: -53.248864
where:
bonds (distance) C4'-P energy: -10.059
bonds (distance) P-C4' energy: -3.298
flat angles C4'-P-C4' energy: -13.469
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -11.537
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: 4
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -163.694639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.694639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.943436 (E_RNA)
where:
Base-Base interactions energy: -107.889
where: short stacking energy: -39.523
Base-Backbone interact. energy: -0.583
local terms energy: -58.471814
where:
bonds (distance) C4'-P energy: -17.490
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -6.439
flat angles P-C4'-P energy: -9.933
tors. eta vs tors. theta energy: -8.042
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -148.829606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.829606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.090068 (E_RNA)
where:
Base-Base interactions energy: -100.098
where: short stacking energy: -30.638
Base-Backbone interact. energy: 1.669
local terms energy: -52.660608
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -8.157
flat angles C4'-P-C4' energy: -13.952
flat angles P-C4'-P energy: -9.643
tors. eta vs tors. theta energy: -6.281
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -130.065279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.558905 (E_RNA)
where:
Base-Base interactions energy: -78.730
where: short stacking energy: -30.173
Base-Backbone interact. energy: -0.218
local terms energy: -56.611358
where:
bonds (distance) C4'-P energy: -10.467
bonds (distance) P-C4' energy: -20.032
flat angles C4'-P-C4' energy: -11.665
flat angles P-C4'-P energy: -7.928
tors. eta vs tors. theta energy: -6.519
Dist. restrs. and SS energy: 5.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -227.009481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.009481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.261438 (E_RNA)
where:
Base-Base interactions energy: -151.964
where: short stacking energy: -68.821
Base-Backbone interact. energy: -0.377
local terms energy: -74.920502
where:
bonds (distance) C4'-P energy: -17.482
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -9.979
flat angles P-C4'-P energy: -11.603
tors. eta vs tors. theta energy: -16.217
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -227.094190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.094190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.296252 (E_RNA)
where:
Base-Base interactions energy: -151.778
where: short stacking energy: -66.765
Base-Backbone interact. energy: 0.071
local terms energy: -75.589350
where:
bonds (distance) C4'-P energy: -14.466
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -14.855
flat angles P-C4'-P energy: -10.643
tors. eta vs tors. theta energy: -18.475
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: 7
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -203.028080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.028080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.024578 (E_RNA)
where:
Base-Base interactions energy: -135.782
where: short stacking energy: -51.148
Base-Backbone interact. energy: -0.110
local terms energy: -69.062080
where:
bonds (distance) C4'-P energy: -7.693
bonds (distance) P-C4' energy: -16.886
flat angles C4'-P-C4' energy: -18.756
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -12.096
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -211.549941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.549941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.851944 (E_RNA)
where:
Base-Base interactions energy: -131.031
where: short stacking energy: -49.973
Base-Backbone interact. energy: -1.105
local terms energy: -79.716000
where:
bonds (distance) C4'-P energy: -13.307
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -16.194
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -15.332
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: 4
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -188.663703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.663703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.814744 (E_RNA)
where:
Base-Base interactions energy: -133.369
where: short stacking energy: -43.922
Base-Backbone interact. energy: -0.908
local terms energy: -54.537925
where:
bonds (distance) C4'-P energy: -11.090
bonds (distance) P-C4' energy: -14.932
flat angles C4'-P-C4' energy: -7.845
flat angles P-C4'-P energy: -9.485
tors. eta vs tors. theta energy: -11.186
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: 3
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -185.891579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.891579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.093297 (E_RNA)
where:
Base-Base interactions energy: -122.363
where: short stacking energy: -43.290
Base-Backbone interact. energy: -1.496
local terms energy: -62.233803
where:
bonds (distance) C4'-P energy: -9.573
bonds (distance) P-C4' energy: -13.656
flat angles C4'-P-C4' energy: -16.627
flat angles P-C4'-P energy: -10.512
tors. eta vs tors. theta energy: -11.865
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: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -130.136199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.136199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.107984 (E_RNA)
where:
Base-Base interactions energy: -81.944
where: short stacking energy: -29.456
Base-Backbone interact. energy: -1.819
local terms energy: -52.344372
where:
bonds (distance) C4'-P energy: -13.584
bonds (distance) P-C4' energy: -14.559
flat angles C4'-P-C4' energy: -11.495
flat angles P-C4'-P energy: -10.556
tors. eta vs tors. theta energy: -2.149
Dist. restrs. and SS energy: 5.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -114.345622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.345622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.376544 (E_RNA)
where:
Base-Base interactions energy: -72.627
where: short stacking energy: -28.247
Base-Backbone interact. energy: 3.302
local terms energy: -55.087410
where:
bonds (distance) C4'-P energy: -11.018
bonds (distance) P-C4' energy: -10.212
flat angles C4'-P-C4' energy: -16.255
flat angles P-C4'-P energy: -5.992
tors. eta vs tors. theta energy: -11.610
Dist. restrs. and SS energy: 10.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -227.053625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.053625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.237573 (E_RNA)
where:
Base-Base interactions energy: -147.822
where: short stacking energy: -63.117
Base-Backbone interact. energy: -0.374
local terms energy: -80.443176
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -16.049
flat angles C4'-P-C4' energy: -17.966
flat angles P-C4'-P energy: -11.784
tors. eta vs tors. theta energy: -17.006
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -203.356011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.356011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.063857 (E_RNA)
where:
Base-Base interactions energy: -135.473
where: short stacking energy: -52.943
Base-Backbone interact. energy: -0.040
local terms energy: -68.550521
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -12.179
flat angles P-C4'-P energy: -10.280
tors. eta vs tors. theta energy: -10.644
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -224.242883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.242883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.429269 (E_RNA)
where:
Base-Base interactions energy: -148.218
where: short stacking energy: -61.861
Base-Backbone interact. energy: -0.564
local terms energy: -75.647638
where:
bonds (distance) C4'-P energy: -12.496
bonds (distance) P-C4' energy: -19.553
flat angles C4'-P-C4' energy: -15.705
flat angles P-C4'-P energy: -10.606
tors. eta vs tors. theta energy: -17.287
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -186.203589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.203589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.229097 (E_RNA)
where:
Base-Base interactions energy: -123.471
where: short stacking energy: -42.123
Base-Backbone interact. energy: -0.813
local terms energy: -62.945221
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -17.703
flat angles C4'-P-C4' energy: -15.024
flat angles P-C4'-P energy: -4.209
tors. eta vs tors. theta energy: -10.710
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: 5, replica: 1
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -190.725161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.725161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.697078 (E_RNA)
where:
Base-Base interactions energy: -130.430
where: short stacking energy: -50.307
Base-Backbone interact. energy: -0.625
local terms energy: -61.642895
where:
bonds (distance) C4'-P energy: -10.447
bonds (distance) P-C4' energy: -14.519
flat angles C4'-P-C4' energy: -16.628
flat angles P-C4'-P energy: -8.626
tors. eta vs tors. theta energy: -11.423
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -186.493571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.269911 (E_RNA)
where:
Base-Base interactions energy: -126.622
where: short stacking energy: -42.344
Base-Backbone interact. energy: 0.343
local terms energy: -60.990898
where:
bonds (distance) C4'-P energy: -13.102
bonds (distance) P-C4' energy: -12.978
flat angles C4'-P-C4' energy: -16.382
flat angles P-C4'-P energy: -8.539
tors. eta vs tors. theta energy: -9.990
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -128.289827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.289827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.095982 (E_RNA)
where:
Base-Base interactions energy: -81.893
where: short stacking energy: -32.680
Base-Backbone interact. energy: 1.581
local terms energy: -52.783819
where:
bonds (distance) C4'-P energy: -12.831
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -7.468
flat angles P-C4'-P energy: -11.354
tors. eta vs tors. theta energy: -5.637
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: 8, replica: 2
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -139.938410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.938410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.023928 (E_RNA)
where:
Base-Base interactions energy: -92.746
where: short stacking energy: -38.461
Base-Backbone interact. energy: -0.280
local terms energy: -50.998383
where:
bonds (distance) C4'-P energy: -6.395
bonds (distance) P-C4' energy: -16.563
flat angles C4'-P-C4' energy: -15.483
flat angles P-C4'-P energy: -8.066
tors. eta vs tors. theta energy: -4.491
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -221.137431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.137431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.307162 (E_RNA)
where:
Base-Base interactions energy: -148.781
where: short stacking energy: -62.811
Base-Backbone interact. energy: -0.414
local terms energy: -72.112547
where:
bonds (distance) C4'-P energy: -18.180
bonds (distance) P-C4' energy: -11.942
flat angles C4'-P-C4' energy: -14.314
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -14.945
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -198.681605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.681605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.195712 (E_RNA)
where:
Base-Base interactions energy: -125.777
where: short stacking energy: -44.598
Base-Backbone interact. energy: -0.055
local terms energy: -73.364178
where:
bonds (distance) C4'-P energy: -15.176
bonds (distance) P-C4' energy: -17.554
flat angles C4'-P-C4' energy: -18.607
flat angles P-C4'-P energy: -9.603
tors. eta vs tors. theta energy: -12.423
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: 3, replica: 4
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -184.958723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.958723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.604810 (E_RNA)
where:
Base-Base interactions energy: -131.531
where: short stacking energy: -44.856
Base-Backbone interact. energy: -0.292
local terms energy: -53.781986
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -16.692
flat angles C4'-P-C4' energy: -9.785
flat angles P-C4'-P energy: -8.718
tors. eta vs tors. theta energy: -4.360
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -223.972530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.972530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.484432 (E_RNA)
where:
Base-Base interactions energy: -151.444
where: short stacking energy: -65.283
Base-Backbone interact. energy: -0.006
local terms energy: -74.204911
where:
bonds (distance) C4'-P energy: -13.081
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -16.895
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -16.474
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -181.520594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.520594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.923721 (E_RNA)
where:
Base-Base interactions energy: -124.035
where: short stacking energy: -45.626
Base-Backbone interact. energy: 0.471
local terms energy: -59.359688
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -11.897
flat angles C4'-P-C4' energy: -8.920
flat angles P-C4'-P energy: -12.080
tors. eta vs tors. theta energy: -11.763
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -171.005086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.005086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.634533 (E_RNA)
where:
Base-Base interactions energy: -122.406
where: short stacking energy: -42.145
Base-Backbone interact. energy: -0.653
local terms energy: -48.574951
where:
bonds (distance) C4'-P energy: -12.270
bonds (distance) P-C4' energy: -12.645
flat angles C4'-P-C4' energy: -13.955
flat angles P-C4'-P energy: -1.530
tors. eta vs tors. theta energy: -8.174
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -157.994057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.994057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.569394 (E_RNA)
where:
Base-Base interactions energy: -100.535
where: short stacking energy: -47.895
Base-Backbone interact. energy: -0.288
local terms energy: -60.746722
where:
bonds (distance) C4'-P energy: -11.607
bonds (distance) P-C4' energy: -12.020
flat angles C4'-P-C4' energy: -11.580
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: -11.737
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -102.732367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.732367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.958653 (E_RNA)
where:
Base-Base interactions energy: -65.491
where: short stacking energy: -13.456
Base-Backbone interact. energy: -1.546
local terms energy: -42.921390
where:
bonds (distance) C4'-P energy: -9.508
bonds (distance) P-C4' energy: -12.775
flat angles C4'-P-C4' energy: -14.917
flat angles P-C4'-P energy: -4.630
tors. eta vs tors. theta energy: -1.091
Dist. restrs. and SS energy: 7.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -237.091454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.091454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.327290 (E_RNA)
where:
Base-Base interactions energy: -153.202
where: short stacking energy: -62.133
Base-Backbone interact. energy: -0.480
local terms energy: -83.645691
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -13.011
flat angles P-C4'-P energy: -15.172
tors. eta vs tors. theta energy: -18.372
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -207.660426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.660426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.660426 (E_RNA)
where:
Base-Base interactions energy: -140.823
where: short stacking energy: -59.076
Base-Backbone interact. energy: 1.644
local terms energy: -68.482166
where:
bonds (distance) C4'-P energy: -13.586
bonds (distance) P-C4' energy: -16.334
flat angles C4'-P-C4' energy: -16.891
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -9.202
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -204.878812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.878812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.203337 (E_RNA)
where:
Base-Base interactions energy: -131.955
where: short stacking energy: -49.090
Base-Backbone interact. energy: -1.107
local terms energy: -72.141650
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -19.453
flat angles C4'-P-C4' energy: -14.443
flat angles P-C4'-P energy: -12.110
tors. eta vs tors. theta energy: -8.382
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -212.346726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.346726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.597814 (E_RNA)
where:
Base-Base interactions energy: -142.813
where: short stacking energy: -62.715
Base-Backbone interact. energy: -0.410
local terms energy: -70.132648
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -15.166
flat angles C4'-P-C4' energy: -15.221
flat angles P-C4'-P energy: -7.396
tors. eta vs tors. theta energy: -14.852
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -199.869681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.869681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.035521 (E_RNA)
where:
Base-Base interactions energy: -137.487
where: short stacking energy: -52.469
Base-Backbone interact. energy: -0.856
local terms energy: -61.692408
where:
bonds (distance) C4'-P energy: -12.560
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -11.817
flat angles P-C4'-P energy: -10.104
tors. eta vs tors. theta energy: -11.179
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: 3
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -175.853643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.853643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.366960 (E_RNA)
where:
Base-Base interactions energy: -111.661
where: short stacking energy: -44.383
Base-Backbone interact. energy: -1.210
local terms energy: -63.496205
where:
bonds (distance) C4'-P energy: -13.767
bonds (distance) P-C4' energy: -12.423
flat angles C4'-P-C4' energy: -16.334
flat angles P-C4'-P energy: -9.972
tors. eta vs tors. theta energy: -11.000
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: 7, replica: 2
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -162.768735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.768735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.264060 (E_RNA)
where:
Base-Base interactions energy: -111.934
where: short stacking energy: -38.098
Base-Backbone interact. energy: -0.189
local terms energy: -52.141011
where:
bonds (distance) C4'-P energy: -9.947
bonds (distance) P-C4' energy: -15.627
flat angles C4'-P-C4' energy: -12.572
flat angles P-C4'-P energy: -6.173
tors. eta vs tors. theta energy: -7.821
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -121.492992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.492992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.652185 (E_RNA)
where:
Base-Base interactions energy: -69.939
where: short stacking energy: -26.627
Base-Backbone interact. energy: -1.809
local terms energy: -58.904015
where:
bonds (distance) C4'-P energy: -14.300
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -9.574
flat angles P-C4'-P energy: -9.855
tors. eta vs tors. theta energy: -7.602
Dist. restrs. and SS energy: 9.159 (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: 8
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -235.446261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.446261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.536205 (E_RNA)
where:
Base-Base interactions energy: -159.657
where: short stacking energy: -75.229
Base-Backbone interact. energy: -0.417
local terms energy: -76.418557
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -16.438
flat angles C4'-P-C4' energy: -16.114
flat angles P-C4'-P energy: -8.491
tors. eta vs tors. theta energy: -17.667
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -205.486927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.486927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.565132 (E_RNA)
where:
Base-Base interactions energy: -134.774
where: short stacking energy: -54.187
Base-Backbone interact. energy: 0.388
local terms energy: -71.179187
where:
bonds (distance) C4'-P energy: -11.461
bonds (distance) P-C4' energy: -17.696
flat angles C4'-P-C4' energy: -19.588
flat angles P-C4'-P energy: -14.490
tors. eta vs tors. theta energy: -7.944
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: 5
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -206.635225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.826489 (E_RNA)
where:
Base-Base interactions energy: -139.687
where: short stacking energy: -54.662
Base-Backbone interact. energy: -0.385
local terms energy: -67.589216
where:
bonds (distance) C4'-P energy: -12.453
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -12.721
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -12.596
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -200.623857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.623857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.915542 (E_RNA)
where:
Base-Base interactions energy: -132.383
where: short stacking energy: -48.192
Base-Backbone interact. energy: -0.945
local terms energy: -67.587975
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -17.027
flat angles C4'-P-C4' energy: -16.066
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -7.868
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: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -186.241638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.241638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.759138 (E_RNA)
where:
Base-Base interactions energy: -119.390
where: short stacking energy: -44.541
Base-Backbone interact. energy: -0.684
local terms energy: -66.684491
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -16.435
flat angles C4'-P-C4' energy: -13.512
flat angles P-C4'-P energy: -9.132
tors. eta vs tors. theta energy: -9.915
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: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -196.163500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.163500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.614033 (E_RNA)
where:
Base-Base interactions energy: -130.172
where: short stacking energy: -52.831
Base-Backbone interact. energy: 2.888
local terms energy: -69.330251
where:
bonds (distance) C4'-P energy: -10.732
bonds (distance) P-C4' energy: -13.887
flat angles C4'-P-C4' energy: -15.755
flat angles P-C4'-P energy: -10.240
tors. eta vs tors. theta energy: -18.716
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -163.214032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.214032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.395859 (E_RNA)
where:
Base-Base interactions energy: -109.428
where: short stacking energy: -37.886
Base-Backbone interact. energy: 2.160
local terms energy: -57.128690
where:
bonds (distance) C4'-P energy: -11.213
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -13.122
flat angles P-C4'-P energy: -5.369
tors. eta vs tors. theta energy: -7.497
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: 6
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -132.728031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.655838 (E_RNA)
where:
Base-Base interactions energy: -84.600
where: short stacking energy: -38.630
Base-Backbone interact. energy: -1.575
local terms energy: -52.470317
where:
bonds (distance) C4'-P energy: -13.110
bonds (distance) P-C4' energy: -10.612
flat angles C4'-P-C4' energy: -12.597
flat angles P-C4'-P energy: -7.136
tors. eta vs tors. theta energy: -9.015
Dist. restrs. and SS energy: 4.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -238.746741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.746741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.518801 (E_RNA)
where:
Base-Base interactions energy: -158.518
where: short stacking energy: -70.252
Base-Backbone interact. energy: -0.449
local terms energy: -82.448317
where:
bonds (distance) C4'-P energy: -17.025
bonds (distance) P-C4' energy: -19.137
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -10.355
tors. eta vs tors. theta energy: -18.226
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -212.375798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.375798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.681421 (E_RNA)
where:
Base-Base interactions energy: -137.828
where: short stacking energy: -53.995
Base-Backbone interact. energy: -0.200
local terms energy: -74.746383
where:
bonds (distance) C4'-P energy: -12.733
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -13.584
flat angles P-C4'-P energy: -13.470
tors. eta vs tors. theta energy: -14.337
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -194.040575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.040575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.695189 (E_RNA)
where:
Base-Base interactions energy: -131.350
where: short stacking energy: -53.122
Base-Backbone interact. energy: -0.106
local terms energy: -63.437483
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -13.021
flat angles C4'-P-C4' energy: -17.053
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: -9.507
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -195.568265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.568265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.173339 (E_RNA)
where:
Base-Base interactions energy: -134.425
where: short stacking energy: -46.016
Base-Backbone interact. energy: 1.307
local terms energy: -63.055740
where:
bonds (distance) C4'-P energy: -13.374
bonds (distance) P-C4' energy: -18.092
flat angles C4'-P-C4' energy: -13.363
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: -7.523
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -164.837496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.837496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.711186 (E_RNA)
where:
Base-Base interactions energy: -105.898
where: short stacking energy: -33.930
Base-Backbone interact. energy: 1.415
local terms energy: -62.227926
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -8.255
flat angles P-C4'-P energy: -8.239
tors. eta vs tors. theta energy: -11.237
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -185.338272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.338272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.413862 (E_RNA)
where:
Base-Base interactions energy: -136.571
where: short stacking energy: -47.269
Base-Backbone interact. energy: 4.050
local terms energy: -53.892540
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -7.929
flat angles C4'-P-C4' energy: -6.921
flat angles P-C4'-P energy: -8.301
tors. eta vs tors. theta energy: -13.492
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -145.099713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.099713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.796014 (E_RNA)
where:
Base-Base interactions energy: -99.221
where: short stacking energy: -42.014
Base-Backbone interact. energy: 1.049
local terms energy: -50.695505
where:
bonds (distance) C4'-P energy: -13.184
bonds (distance) P-C4' energy: -10.747
flat angles C4'-P-C4' energy: -10.246
flat angles P-C4'-P energy: -8.211
tors. eta vs tors. theta energy: -8.307
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -117.481480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.481480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.208051 (E_RNA)
where:
Base-Base interactions energy: -86.101
where: short stacking energy: -24.709
Base-Backbone interact. energy: -1.273
local terms energy: -32.974757
where:
bonds (distance) C4'-P energy: -8.277
bonds (distance) P-C4' energy: -10.931
flat angles C4'-P-C4' energy: -6.057
flat angles P-C4'-P energy: -2.243
tors. eta vs tors. theta energy: -5.468
Dist. restrs. and SS energy: 2.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -229.024950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.024950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.103760 (E_RNA)
where:
Base-Base interactions energy: -150.050
where: short stacking energy: -62.346
Base-Backbone interact. energy: -0.145
local terms energy: -80.566843
where:
bonds (distance) C4'-P energy: -15.875
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -16.751
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -14.748
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -222.118561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.118561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.236671 (E_RNA)
where:
Base-Base interactions energy: -151.347
where: short stacking energy: -62.649
Base-Backbone interact. energy: 0.186
local terms energy: -71.457816
where:
bonds (distance) C4'-P energy: -14.170
bonds (distance) P-C4' energy: -18.032
flat angles C4'-P-C4' energy: -13.174
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -14.780
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -195.973309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.973309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.094429 (E_RNA)
where:
Base-Base interactions energy: -131.660
where: short stacking energy: -51.040
Base-Backbone interact. energy: -0.312
local terms energy: -67.282537
where:
bonds (distance) C4'-P energy: -11.522
bonds (distance) P-C4' energy: -20.677
flat angles C4'-P-C4' energy: -15.443
flat angles P-C4'-P energy: -6.179
tors. eta vs tors. theta energy: -13.461
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -198.755194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.755194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.963933 (E_RNA)
where:
Base-Base interactions energy: -132.384
where: short stacking energy: -43.948
Base-Backbone interact. energy: 0.211
local terms energy: -66.790241
where:
bonds (distance) C4'-P energy: -15.110
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -15.353
flat angles P-C4'-P energy: -11.292
tors. eta vs tors. theta energy: -9.006
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -201.056368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.056368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.227204 (E_RNA)
where:
Base-Base interactions energy: -129.197
where: short stacking energy: -46.442
Base-Backbone interact. energy: -1.417
local terms energy: -70.613282
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -12.013
flat angles P-C4'-P energy: -11.120
tors. eta vs tors. theta energy: -14.884
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -183.658542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.658542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.513363 (E_RNA)
where:
Base-Base interactions energy: -120.502
where: short stacking energy: -43.522
Base-Backbone interact. energy: -1.063
local terms energy: -64.948713
where:
bonds (distance) C4'-P energy: -15.467
bonds (distance) P-C4' energy: -16.463
flat angles C4'-P-C4' energy: -13.340
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -8.430
Dist. restrs. and SS energy: 2.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -130.660520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.660520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.338565 (E_RNA)
where:
Base-Base interactions energy: -88.867
where: short stacking energy: -23.424
Base-Backbone interact. energy: 3.833
local terms energy: -53.296978
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -9.363
flat angles P-C4'-P energy: -9.056
tors. eta vs tors. theta energy: -3.753
Dist. restrs. and SS energy: 6.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -116.936841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.936841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.033475 (E_RNA)
where:
Base-Base interactions energy: -70.572
where: short stacking energy: -21.929
Base-Backbone interact. energy: -0.511
local terms energy: -50.950301
where:
bonds (distance) C4'-P energy: -13.920
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -6.149
flat angles P-C4'-P energy: -10.112
tors. eta vs tors. theta energy: -3.668
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -218.212074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.212074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.798675 (E_RNA)
where:
Base-Base interactions energy: -141.333
where: short stacking energy: -59.893
Base-Backbone interact. energy: -0.113
local terms energy: -77.352107
where:
bonds (distance) C4'-P energy: -12.641
bonds (distance) P-C4' energy: -21.095
flat angles C4'-P-C4' energy: -14.463
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -14.336
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -225.037918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.037918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.175657 (E_RNA)
where:
Base-Base interactions energy: -153.692
where: short stacking energy: -66.734
Base-Backbone interact. energy: 0.251
local terms energy: -71.848887
where:
bonds (distance) C4'-P energy: -14.947
bonds (distance) P-C4' energy: -16.834
flat angles C4'-P-C4' energy: -14.669
flat angles P-C4'-P energy: -8.756
tors. eta vs tors. theta energy: -16.642
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -192.401868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.401868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.204052 (E_RNA)
where:
Base-Base interactions energy: -137.372
where: short stacking energy: -52.862
Base-Backbone interact. energy: -0.206
local terms energy: -55.631689
where:
bonds (distance) C4'-P energy: -10.948
bonds (distance) P-C4' energy: -14.846
flat angles C4'-P-C4' energy: -13.465
flat angles P-C4'-P energy: -7.609
tors. eta vs tors. theta energy: -8.763
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -199.669670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.669670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.361662 (E_RNA)
where:
Base-Base interactions energy: -136.519
where: short stacking energy: -42.328
Base-Backbone interact. energy: 1.030
local terms energy: -64.872013
where:
bonds (distance) C4'-P energy: -13.432
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -14.629
flat angles P-C4'-P energy: -6.873
tors. eta vs tors. theta energy: -9.938
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: 5, replica: 4
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -192.529734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.529734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.219093 (E_RNA)
where:
Base-Base interactions energy: -128.157
where: short stacking energy: -44.414
Base-Backbone interact. energy: -0.426
local terms energy: -64.635794
where:
bonds (distance) C4'-P energy: -13.606
bonds (distance) P-C4' energy: -18.072
flat angles C4'-P-C4' energy: -11.819
flat angles P-C4'-P energy: -9.394
tors. eta vs tors. theta energy: -11.745
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: 3
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -178.184851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.184851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.513322 (E_RNA)
where:
Base-Base interactions energy: -121.158
where: short stacking energy: -39.320
Base-Backbone interact. energy: -1.095
local terms energy: -56.259585
where:
bonds (distance) C4'-P energy: -13.565
bonds (distance) P-C4' energy: -5.966
flat angles C4'-P-C4' energy: -15.483
flat angles P-C4'-P energy: -10.630
tors. eta vs tors. theta energy: -10.615
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: 7, replica: 2
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -135.301433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.301433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.058257 (E_RNA)
where:
Base-Base interactions energy: -88.368
where: short stacking energy: -31.086
Base-Backbone interact. energy: -0.200
local terms energy: -51.542498
where:
bonds (distance) C4'-P energy: -12.112
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -14.206
flat angles P-C4'-P energy: -5.518
tors. eta vs tors. theta energy: -3.917
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -134.586362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.586362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.270872 (E_RNA)
where:
Base-Base interactions energy: -79.648
where: short stacking energy: -31.362
Base-Backbone interact. energy: -1.338
local terms energy: -60.285111
where:
bonds (distance) C4'-P energy: -13.995
bonds (distance) P-C4' energy: -19.234
flat angles C4'-P-C4' energy: -15.545
flat angles P-C4'-P energy: -7.250
tors. eta vs tors. theta energy: -4.261
Dist. restrs. and SS energy: 6.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -236.565313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.565313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.854541 (E_RNA)
where:
Base-Base interactions energy: -152.502
where: short stacking energy: -67.144
Base-Backbone interact. energy: -0.355
local terms energy: -83.996840
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -16.960
flat angles C4'-P-C4' energy: -14.637
flat angles P-C4'-P energy: -13.579
tors. eta vs tors. theta energy: -20.880
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -207.983789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.983789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.310134 (E_RNA)
where:
Base-Base interactions energy: -136.506
where: short stacking energy: -61.409
Base-Backbone interact. energy: -0.443
local terms energy: -73.348575
where:
bonds (distance) C4'-P energy: -17.553
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -14.781
flat angles P-C4'-P energy: -10.279
tors. eta vs tors. theta energy: -15.676
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -197.627756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.627756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.732036 (E_RNA)
where:
Base-Base interactions energy: -127.841
where: short stacking energy: -48.671
Base-Backbone interact. energy: -1.035
local terms energy: -68.855760
where:
bonds (distance) C4'-P energy: -17.517
bonds (distance) P-C4' energy: -14.605
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -11.314
tors. eta vs tors. theta energy: -9.695
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -196.120406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.120406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.763854 (E_RNA)
where:
Base-Base interactions energy: -129.997
where: short stacking energy: -57.104
Base-Backbone interact. energy: 1.036
local terms energy: -67.803117
where:
bonds (distance) C4'-P energy: -13.382
bonds (distance) P-C4' energy: -15.845
flat angles C4'-P-C4' energy: -12.496
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -11.731
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -185.111093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.111093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.844394 (E_RNA)
where:
Base-Base interactions energy: -120.531
where: short stacking energy: -46.638
Base-Backbone interact. energy: -0.889
local terms energy: -64.424556
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -13.495
flat angles C4'-P-C4' energy: -17.177
flat angles P-C4'-P energy: -8.971
tors. eta vs tors. theta energy: -9.560
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -178.079280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.079280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.163495 (E_RNA)
where:
Base-Base interactions energy: -115.681
where: short stacking energy: -38.648
Base-Backbone interact. energy: -0.688
local terms energy: -62.794599
where:
bonds (distance) C4'-P energy: -15.747
bonds (distance) P-C4' energy: -16.155
flat angles C4'-P-C4' energy: -14.790
flat angles P-C4'-P energy: -6.656
tors. eta vs tors. theta energy: -9.447
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: 6
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -156.957537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.957537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.450710 (E_RNA)
where:
Base-Base interactions energy: -99.336
where: short stacking energy: -32.363
Base-Backbone interact. energy: -1.415
local terms energy: -59.700136
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -16.816
flat angles C4'-P-C4' energy: -9.651
flat angles P-C4'-P energy: -8.411
tors. eta vs tors. theta energy: -9.528
Dist. restrs. and SS energy: 3.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -120.945322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.945322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.290765 (E_RNA)
where:
Base-Base interactions energy: -73.190
where: short stacking energy: -35.721
Base-Backbone interact. energy: 0.099
local terms energy: -52.199062
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -11.197
flat angles C4'-P-C4' energy: -12.768
flat angles P-C4'-P energy: -5.319
tors. eta vs tors. theta energy: -9.448
Dist. restrs. and SS energy: 4.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -228.889144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.889144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.982538 (E_RNA)
where:
Base-Base interactions energy: -155.522
where: short stacking energy: -66.120
Base-Backbone interact. energy: -0.494
local terms energy: -72.966200
where:
bonds (distance) C4'-P energy: -14.185
bonds (distance) P-C4' energy: -19.840
flat angles C4'-P-C4' energy: -11.302
flat angles P-C4'-P energy: -6.126
tors. eta vs tors. theta energy: -21.513
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: 5
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -221.519394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.519394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.752987 (E_RNA)
where:
Base-Base interactions energy: -144.308
where: short stacking energy: -63.565
Base-Backbone interact. energy: -0.539
local terms energy: -77.063194
where:
bonds (distance) C4'-P energy: -17.477
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -17.322
flat angles P-C4'-P energy: -9.307
tors. eta vs tors. theta energy: -15.980
Dist. restrs. and SS energy: 0.234 (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: 1
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -206.098661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.098661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.736862 (E_RNA)
where:
Base-Base interactions energy: -140.188
where: short stacking energy: -55.633
Base-Backbone interact. energy: -0.741
local terms energy: -67.154270
where:
bonds (distance) C4'-P energy: -12.249
bonds (distance) P-C4' energy: -14.003
flat angles C4'-P-C4' energy: -14.191
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -10.893
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -195.773290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.773290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.124583 (E_RNA)
where:
Base-Base interactions energy: -131.827
where: short stacking energy: -49.442
Base-Backbone interact. energy: -0.135
local terms energy: -64.162670
where:
bonds (distance) C4'-P energy: -13.445
bonds (distance) P-C4' energy: -17.234
flat angles C4'-P-C4' energy: -13.580
flat angles P-C4'-P energy: -9.164
tors. eta vs tors. theta energy: -10.740
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -199.104743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.104743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.604576 (E_RNA)
where:
Base-Base interactions energy: -131.988
where: short stacking energy: -47.115
Base-Backbone interact. energy: -0.891
local terms energy: -66.726125
where:
bonds (distance) C4'-P energy: -14.679
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -17.342
flat angles P-C4'-P energy: -11.727
tors. eta vs tors. theta energy: -8.423
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: 6, replica: 3
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -174.395000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.395000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.910924 (E_RNA)
where:
Base-Base interactions energy: -121.992
where: short stacking energy: -46.768
Base-Backbone interact. energy: -0.633
local terms energy: -53.286216
where:
bonds (distance) C4'-P energy: -5.701
bonds (distance) P-C4' energy: -16.755
flat angles C4'-P-C4' energy: -13.102
flat angles P-C4'-P energy: -8.683
tors. eta vs tors. theta energy: -9.045
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -148.341208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.341208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.355703 (E_RNA)
where:
Base-Base interactions energy: -96.404
where: short stacking energy: -29.070
Base-Backbone interact. energy: -0.730
local terms energy: -53.221573
where:
bonds (distance) C4'-P energy: -13.665
bonds (distance) P-C4' energy: -11.637
flat angles C4'-P-C4' energy: -14.929
flat angles P-C4'-P energy: -8.946
tors. eta vs tors. theta energy: -4.045
Dist. restrs. and SS energy: 2.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -159.749825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.749825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.533061 (E_RNA)
where:
Base-Base interactions energy: -102.762
where: short stacking energy: -41.808
Base-Backbone interact. energy: -0.212
local terms energy: -59.558757
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -15.753
flat angles C4'-P-C4' energy: -16.731
flat angles P-C4'-P energy: -4.912
tors. eta vs tors. theta energy: -9.674
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -239.978936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.978936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.329220 (E_RNA)
where:
Base-Base interactions energy: -160.452
where: short stacking energy: -73.299
Base-Backbone interact. energy: -0.361
local terms energy: -80.387897
where:
bonds (distance) C4'-P energy: -16.587
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -16.094
flat angles P-C4'-P energy: -10.593
tors. eta vs tors. theta energy: -19.558
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -221.248036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.248036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.896193 (E_RNA)
where:
Base-Base interactions energy: -145.947
where: short stacking energy: -61.261
Base-Backbone interact. energy: -0.592
local terms energy: -75.357506
where:
bonds (distance) C4'-P energy: -17.975
bonds (distance) P-C4' energy: -16.474
flat angles C4'-P-C4' energy: -15.724
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -14.777
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -206.313995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.313995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.895742 (E_RNA)
where:
Base-Base interactions energy: -138.306
where: short stacking energy: -61.467
Base-Backbone interact. energy: 1.850
local terms energy: -70.440203
where:
bonds (distance) C4'-P energy: -12.853
bonds (distance) P-C4' energy: -17.128
flat angles C4'-P-C4' energy: -15.567
flat angles P-C4'-P energy: -11.574
tors. eta vs tors. theta energy: -13.318
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: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -207.035720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.035720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.133027 (E_RNA)
where:
Base-Base interactions energy: -132.080
where: short stacking energy: -56.934
Base-Backbone interact. energy: -0.748
local terms energy: -74.387895
where:
bonds (distance) C4'-P energy: -16.371
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -14.963
flat angles P-C4'-P energy: -10.649
tors. eta vs tors. theta energy: -13.512
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -169.332577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.332577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.627616 (E_RNA)
where:
Base-Base interactions energy: -110.915
where: short stacking energy: -42.653
Base-Backbone interact. energy: 1.723
local terms energy: -61.435613
where:
bonds (distance) C4'-P energy: -14.710
bonds (distance) P-C4' energy: -15.320
flat angles C4'-P-C4' energy: -10.961
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -7.612
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: 6, replica: 4
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -177.644364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.644364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.290731 (E_RNA)
where:
Base-Base interactions energy: -130.138
where: short stacking energy: -41.820
Base-Backbone interact. energy: -0.624
local terms energy: -47.528588
where:
bonds (distance) C4'-P energy: -11.308
bonds (distance) P-C4' energy: -9.638
flat angles C4'-P-C4' energy: -11.342
flat angles P-C4'-P energy: -6.651
tors. eta vs tors. theta energy: -8.590
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: 2
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -168.099271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.099271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.514346 (E_RNA)
where:
Base-Base interactions energy: -111.843
where: short stacking energy: -36.814
Base-Backbone interact. energy: -0.061
local terms energy: -57.610925
where:
bonds (distance) C4'-P energy: -14.766
bonds (distance) P-C4' energy: -14.507
flat angles C4'-P-C4' energy: -13.526
flat angles P-C4'-P energy: -8.088
tors. eta vs tors. theta energy: -6.724
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -160.147666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.147666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.005538 (E_RNA)
where:
Base-Base interactions energy: -107.916
where: short stacking energy: -40.626
Base-Backbone interact. energy: -0.563
local terms energy: -56.526840
where:
bonds (distance) C4'-P energy: -6.616
bonds (distance) P-C4' energy: -16.259
flat angles C4'-P-C4' energy: -16.663
flat angles P-C4'-P energy: -9.857
tors. eta vs tors. theta energy: -7.132
Dist. restrs. and SS energy: 4.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -232.882936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.882936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.370397 (E_RNA)
where:
Base-Base interactions energy: -154.923
where: short stacking energy: -69.760
Base-Backbone interact. energy: 0.770
local terms energy: -79.905260
where:
bonds (distance) C4'-P energy: -14.951
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -17.001
flat angles P-C4'-P energy: -12.348
tors. eta vs tors. theta energy: -16.033
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -215.617364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.617364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.934293 (E_RNA)
where:
Base-Base interactions energy: -145.521
where: short stacking energy: -60.132
Base-Backbone interact. energy: -0.262
local terms energy: -70.151675
where:
bonds (distance) C4'-P energy: -9.717
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -13.953
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -16.816
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -215.454704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.454704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.752414 (E_RNA)
where:
Base-Base interactions energy: -136.552
where: short stacking energy: -54.062
Base-Backbone interact. energy: -0.697
local terms energy: -78.503567
where:
bonds (distance) C4'-P energy: -17.977
bonds (distance) P-C4' energy: -15.480
flat angles C4'-P-C4' energy: -16.120
flat angles P-C4'-P energy: -13.346
tors. eta vs tors. theta energy: -15.581
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -195.933259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.933259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.641679 (E_RNA)
where:
Base-Base interactions energy: -129.747
where: short stacking energy: -51.218
Base-Backbone interact. energy: -0.965
local terms energy: -66.257652
where:
bonds (distance) C4'-P energy: -17.543
bonds (distance) P-C4' energy: -14.200
flat angles C4'-P-C4' energy: -10.398
flat angles P-C4'-P energy: -8.041
tors. eta vs tors. theta energy: -16.076
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -181.145672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.145672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.494793 (E_RNA)
where:
Base-Base interactions energy: -122.989
where: short stacking energy: -46.338
Base-Backbone interact. energy: -1.037
local terms energy: -58.468692
where:
bonds (distance) C4'-P energy: -9.888
bonds (distance) P-C4' energy: -19.457
flat angles C4'-P-C4' energy: -13.866
flat angles P-C4'-P energy: -7.267
tors. eta vs tors. theta energy: -7.992
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -159.103116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.103116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.728922 (E_RNA)
where:
Base-Base interactions energy: -99.549
where: short stacking energy: -33.068
Base-Backbone interact. energy: -1.007
local terms energy: -62.173192
where:
bonds (distance) C4'-P energy: -11.966
bonds (distance) P-C4' energy: -19.038
flat angles C4'-P-C4' energy: -17.866
flat angles P-C4'-P energy: -9.654
tors. eta vs tors. theta energy: -3.649
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: 7, replica: 2
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -173.296681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.296681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.314555 (E_RNA)
where:
Base-Base interactions energy: -118.171
where: short stacking energy: -45.426
Base-Backbone interact. energy: -0.185
local terms energy: -56.958685
where:
bonds (distance) C4'-P energy: -8.291
bonds (distance) P-C4' energy: -13.194
flat angles C4'-P-C4' energy: -7.755
flat angles P-C4'-P energy: -8.826
tors. eta vs tors. theta energy: -18.892
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -166.462606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.462606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.165037 (E_RNA)
where:
Base-Base interactions energy: -108.755
where: short stacking energy: -33.745
Base-Backbone interact. energy: -0.744
local terms energy: -57.665700
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -15.483
flat angles C4'-P-C4' energy: -12.996
flat angles P-C4'-P energy: -7.453
tors. eta vs tors. theta energy: -5.043
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: 1, replica: 5
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -235.538424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.538424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.715922 (E_RNA)
where:
Base-Base interactions energy: -151.311
where: short stacking energy: -69.670
Base-Backbone interact. energy: -0.153
local terms energy: -85.310139
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -20.978
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -15.420
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -219.179607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.179607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.254345 (E_RNA)
where:
Base-Base interactions energy: -145.295
where: short stacking energy: -63.546
Base-Backbone interact. energy: -0.165
local terms energy: -74.155096
where:
bonds (distance) C4'-P energy: -16.025
bonds (distance) P-C4' energy: -17.531
flat angles C4'-P-C4' energy: -19.650
flat angles P-C4'-P energy: -7.926
tors. eta vs tors. theta energy: -13.024
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -207.343097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.343097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.633404 (E_RNA)
where:
Base-Base interactions energy: -139.021
where: short stacking energy: -55.475
Base-Backbone interact. energy: -0.410
local terms energy: -68.202353
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -13.408
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -9.018
tors. eta vs tors. theta energy: -14.722
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -198.446905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.446905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.700714 (E_RNA)
where:
Base-Base interactions energy: -132.300
where: short stacking energy: -47.223
Base-Backbone interact. energy: -0.509
local terms energy: -65.891441
where:
bonds (distance) C4'-P energy: -15.900
bonds (distance) P-C4' energy: -9.900
flat angles C4'-P-C4' energy: -17.227
flat angles P-C4'-P energy: -9.177
tors. eta vs tors. theta energy: -13.687
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: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -186.296820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.296820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.900286 (E_RNA)
where:
Base-Base interactions energy: -124.856
where: short stacking energy: -46.628
Base-Backbone interact. energy: -0.856
local terms energy: -62.188885
where:
bonds (distance) C4'-P energy: -10.587
bonds (distance) P-C4' energy: -18.632
flat angles C4'-P-C4' energy: -14.794
flat angles P-C4'-P energy: -7.768
tors. eta vs tors. theta energy: -10.408
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -140.852608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.852608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.862652 (E_RNA)
where:
Base-Base interactions energy: -87.395
where: short stacking energy: -27.283
Base-Backbone interact. energy: -0.678
local terms energy: -57.227784
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -17.255
flat angles P-C4'-P energy: -4.721
tors. eta vs tors. theta energy: -4.217
Dist. restrs. and SS energy: 4.010 (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: 2
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -166.822149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.822149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.693861 (E_RNA)
where:
Base-Base interactions energy: -107.635
where: short stacking energy: -39.745
Base-Backbone interact. energy: -0.122
local terms energy: -61.082119
where:
bonds (distance) C4'-P energy: -3.976
bonds (distance) P-C4' energy: -17.273
flat angles C4'-P-C4' energy: -16.950
flat angles P-C4'-P energy: -10.879
tors. eta vs tors. theta energy: -12.003
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -160.896934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.896934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.208346 (E_RNA)
where:
Base-Base interactions energy: -105.265
where: short stacking energy: -35.006
Base-Backbone interact. energy: 0.175
local terms energy: -59.117976
where:
bonds (distance) C4'-P energy: -12.700
bonds (distance) P-C4' energy: -18.438
flat angles C4'-P-C4' energy: -14.564
flat angles P-C4'-P energy: -3.403
tors. eta vs tors. theta energy: -10.012
Dist. restrs. and SS energy: 3.311 (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: 5
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -231.677931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.677931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.914252 (E_RNA)
where:
Base-Base interactions energy: -153.107
where: short stacking energy: -66.603
Base-Backbone interact. energy: -0.185
local terms energy: -79.284457
where:
bonds (distance) C4'-P energy: -9.118
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -17.819
flat angles P-C4'-P energy: -13.000
tors. eta vs tors. theta energy: -18.033
Dist. restrs. and SS energy: 0.236 (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: 7
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -222.299600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.299600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.033066 (E_RNA)
where:
Base-Base interactions energy: -149.445
where: short stacking energy: -68.222
Base-Backbone interact. energy: -0.020
local terms energy: -73.568095
where:
bonds (distance) C4'-P energy: -14.220
bonds (distance) P-C4' energy: -17.082
flat angles C4'-P-C4' energy: -16.008
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -14.146
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -217.821277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.821277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.007055 (E_RNA)
where:
Base-Base interactions energy: -143.670
where: short stacking energy: -57.989
Base-Backbone interact. energy: -0.421
local terms energy: -73.915680
where:
bonds (distance) C4'-P energy: -12.074
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -16.305
flat angles P-C4'-P energy: -9.929
tors. eta vs tors. theta energy: -16.771
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -210.904844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.904844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.051514 (E_RNA)
where:
Base-Base interactions energy: -140.766
where: short stacking energy: -53.062
Base-Backbone interact. energy: -0.309
local terms energy: -69.976556
where:
bonds (distance) C4'-P energy: -16.831
bonds (distance) P-C4' energy: -14.265
flat angles C4'-P-C4' energy: -13.496
flat angles P-C4'-P energy: -10.772
tors. eta vs tors. theta energy: -14.612
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -191.418662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.418662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.561584 (E_RNA)
where:
Base-Base interactions energy: -124.896
where: short stacking energy: -49.821
Base-Backbone interact. energy: -0.621
local terms energy: -66.044565
where:
bonds (distance) C4'-P energy: -11.060
bonds (distance) P-C4' energy: -14.505
flat angles C4'-P-C4' energy: -17.783
flat angles P-C4'-P energy: -11.776
tors. eta vs tors. theta energy: -10.921
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -174.890048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.890048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.384877 (E_RNA)
where:
Base-Base interactions energy: -108.054
where: short stacking energy: -37.496
Base-Backbone interact. energy: -0.032
local terms energy: -69.386558
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -18.133
flat angles C4'-P-C4' energy: -11.901
flat angles P-C4'-P energy: -8.975
tors. eta vs tors. theta energy: -14.531
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -143.473172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.473172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.804597 (E_RNA)
where:
Base-Base interactions energy: -90.937
where: short stacking energy: -27.515
Base-Backbone interact. energy: -0.188
local terms energy: -56.679251
where:
bonds (distance) C4'-P energy: -14.653
bonds (distance) P-C4' energy: -12.278
flat angles C4'-P-C4' energy: -16.463
flat angles P-C4'-P energy: -10.076
tors. eta vs tors. theta energy: -3.209
Dist. restrs. and SS energy: 4.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -158.563746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.563746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.567149 (E_RNA)
where:
Base-Base interactions energy: -96.145
where: short stacking energy: -34.321
Base-Backbone interact. energy: -1.000
local terms energy: -66.422453
where:
bonds (distance) C4'-P energy: -16.927
bonds (distance) P-C4' energy: -10.406
flat angles C4'-P-C4' energy: -16.051
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -9.687
Dist. restrs. and SS energy: 5.003 (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: 5
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -238.013700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.013700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.241160 (E_RNA)
where:
Base-Base interactions energy: -156.116
where: short stacking energy: -72.840
Base-Backbone interact. energy: -0.053
local terms energy: -82.071685
where:
bonds (distance) C4'-P energy: -16.669
bonds (distance) P-C4' energy: -15.476
flat angles C4'-P-C4' energy: -18.780
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -17.777
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -221.996468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.996468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.372360 (E_RNA)
where:
Base-Base interactions energy: -151.497
where: short stacking energy: -66.205
Base-Backbone interact. energy: 1.163
local terms energy: -72.038635
where:
bonds (distance) C4'-P energy: -10.414
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -10.487
tors. eta vs tors. theta energy: -15.003
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -212.485641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.485641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.601754 (E_RNA)
where:
Base-Base interactions energy: -136.602
where: short stacking energy: -52.850
Base-Backbone interact. energy: -0.551
local terms energy: -75.448859
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -12.604
tors. eta vs tors. theta energy: -11.888
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: 1
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -204.196595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.196595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.637148 (E_RNA)
where:
Base-Base interactions energy: -132.867
where: short stacking energy: -57.412
Base-Backbone interact. energy: 0.484
local terms energy: -72.254008
where:
bonds (distance) C4'-P energy: -13.036
bonds (distance) P-C4' energy: -15.653
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -8.733
tors. eta vs tors. theta energy: -18.076
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: 5, replica: 2
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -199.392155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.392155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.268268 (E_RNA)
where:
Base-Base interactions energy: -129.033
where: short stacking energy: -51.346
Base-Backbone interact. energy: -0.087
local terms energy: -71.147489
where:
bonds (distance) C4'-P energy: -10.681
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -13.053
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -16.351
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: 6, replica: 3
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -177.413289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.413289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.562812 (E_RNA)
where:
Base-Base interactions energy: -115.806
where: short stacking energy: -43.701
Base-Backbone interact. energy: -0.916
local terms energy: -62.216310
where:
bonds (distance) C4'-P energy: -12.310
bonds (distance) P-C4' energy: -17.047
flat angles C4'-P-C4' energy: -15.753
flat angles P-C4'-P energy: -7.059
tors. eta vs tors. theta energy: -10.047
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -144.017902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.017902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.999843 (E_RNA)
where:
Base-Base interactions energy: -92.210
where: short stacking energy: -37.841
Base-Backbone interact. energy: -0.650
local terms energy: -58.139853
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -13.624
flat angles C4'-P-C4' energy: -16.802
flat angles P-C4'-P energy: -2.710
tors. eta vs tors. theta energy: -8.600
Dist. restrs. and SS energy: 6.982 (S_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: 280
Temperature: 1.350000
Total energy: -139.865974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.865974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.728332 (E_RNA)
where:
Base-Base interactions energy: -105.516
where: short stacking energy: -37.540
Base-Backbone interact. energy: 0.697
local terms energy: -41.909290
where:
bonds (distance) C4'-P energy: -10.836
bonds (distance) P-C4' energy: -5.977
flat angles C4'-P-C4' energy: -11.840
flat angles P-C4'-P energy: -7.007
tors. eta vs tors. theta energy: -6.249
Dist. restrs. and SS energy: 6.862 (S_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: 281
Temperature: 0.900000
Total energy: -229.976399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.976399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.159401 (E_RNA)
where:
Base-Base interactions energy: -149.796
where: short stacking energy: -59.987
Base-Backbone interact. energy: 0.506
local terms energy: -80.869498
where:
bonds (distance) C4'-P energy: -17.519
bonds (distance) P-C4' energy: -21.299
flat angles C4'-P-C4' energy: -17.582
flat angles P-C4'-P energy: -7.570
tors. eta vs tors. theta energy: -16.899
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: 7
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -226.738270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.738270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.284551 (E_RNA)
where:
Base-Base interactions energy: -144.924
where: short stacking energy: -60.090
Base-Backbone interact. energy: 0.395
local terms energy: -82.755450
where:
bonds (distance) C4'-P energy: -14.657
bonds (distance) P-C4' energy: -18.315
flat angles C4'-P-C4' energy: -17.896
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -16.733
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -200.984912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.984912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.029645 (E_RNA)
where:
Base-Base interactions energy: -132.504
where: short stacking energy: -49.956
Base-Backbone interact. energy: -0.319
local terms energy: -68.206582
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -14.337
flat angles P-C4'-P energy: -11.445
tors. eta vs tors. theta energy: -7.603
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -193.541917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.541917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.635041 (E_RNA)
where:
Base-Base interactions energy: -135.489
where: short stacking energy: -54.884
Base-Backbone interact. energy: -0.278
local terms energy: -58.613134
where:
bonds (distance) C4'-P energy: -11.814
bonds (distance) P-C4' energy: -15.956
flat angles C4'-P-C4' energy: -10.046
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -9.300
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -201.415020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.415020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.734675 (E_RNA)
where:
Base-Base interactions energy: -126.074
where: short stacking energy: -47.101
Base-Backbone interact. energy: 0.373
local terms energy: -76.032886
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -15.387
flat angles C4'-P-C4' energy: -17.266
flat angles P-C4'-P energy: -10.366
tors. eta vs tors. theta energy: -16.849
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -135.001586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.001586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.080908 (E_RNA)
where:
Base-Base interactions energy: -102.521
where: short stacking energy: -35.008
Base-Backbone interact. energy: 0.857
local terms energy: -41.417636
where:
bonds (distance) C4'-P energy: -9.316
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -5.654
flat angles P-C4'-P energy: -4.477
tors. eta vs tors. theta energy: -5.180
Dist. restrs. and SS energy: 8.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -172.195113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.195113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.835688 (E_RNA)
where:
Base-Base interactions energy: -118.844
where: short stacking energy: -47.200
Base-Backbone interact. energy: -0.982
local terms energy: -53.009494
where:
bonds (distance) C4'-P energy: -15.462
bonds (distance) P-C4' energy: -12.490
flat angles C4'-P-C4' energy: -11.195
flat angles P-C4'-P energy: -4.644
tors. eta vs tors. theta energy: -9.218
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: 4
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -76.593577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.593577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.701706 (E_RNA)
where:
Base-Base interactions energy: -42.424
where: short stacking energy: -9.637
Base-Backbone interact. energy: -0.974
local terms energy: -41.303700
where:
bonds (distance) C4'-P energy: -11.157
bonds (distance) P-C4' energy: -12.669
flat angles C4'-P-C4' energy: -11.624
flat angles P-C4'-P energy: -10.381
tors. eta vs tors. theta energy: 4.528
Dist. restrs. and SS energy: 8.108 (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: 5
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -228.908733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.908733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.060647 (E_RNA)
where:
Base-Base interactions energy: -156.442
where: short stacking energy: -64.147
Base-Backbone interact. energy: -0.477
local terms energy: -72.141975
where:
bonds (distance) C4'-P energy: -15.059
bonds (distance) P-C4' energy: -13.688
flat angles C4'-P-C4' energy: -18.518
flat angles P-C4'-P energy: -9.566
tors. eta vs tors. theta energy: -15.311
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -227.141460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.141460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.278846 (E_RNA)
where:
Base-Base interactions energy: -152.658
where: short stacking energy: -65.754
Base-Backbone interact. energy: -0.012
local terms energy: -74.608766
where:
bonds (distance) C4'-P energy: -13.483
bonds (distance) P-C4' energy: -13.919
flat angles C4'-P-C4' energy: -14.387
flat angles P-C4'-P energy: -13.923
tors. eta vs tors. theta energy: -18.897
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: 2
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -207.833545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.833545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.243869 (E_RNA)
where:
Base-Base interactions energy: -140.675
where: short stacking energy: -62.994
Base-Backbone interact. energy: 0.661
local terms energy: -68.692293
where:
bonds (distance) C4'-P energy: -17.168
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -4.569
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -14.737
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -199.700171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.700171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.581219 (E_RNA)
where:
Base-Base interactions energy: -134.529
where: short stacking energy: -52.230
Base-Backbone interact. energy: -0.308
local terms energy: -65.744248
where:
bonds (distance) C4'-P energy: -15.081
bonds (distance) P-C4' energy: -12.734
flat angles C4'-P-C4' energy: -16.860
flat angles P-C4'-P energy: -7.673
tors. eta vs tors. theta energy: -13.395
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -198.155882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.155882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.351550 (E_RNA)
where:
Base-Base interactions energy: -131.632
where: short stacking energy: -49.902
Base-Backbone interact. energy: -0.351
local terms energy: -66.369021
where:
bonds (distance) C4'-P energy: -14.840
bonds (distance) P-C4' energy: -16.818
flat angles C4'-P-C4' energy: -15.940
flat angles P-C4'-P energy: -9.369
tors. eta vs tors. theta energy: -9.403
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -121.277428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.081226 (E_RNA)
where:
Base-Base interactions energy: -74.350
where: short stacking energy: -28.813
Base-Backbone interact. energy: -0.310
local terms energy: -55.577262
where:
bonds (distance) C4'-P energy: -14.654
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -12.747
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -2.631
Dist. restrs. and SS energy: 7.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -147.837960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.837960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.972160 (E_RNA)
where:
Base-Base interactions energy: -104.802
where: short stacking energy: -41.850
Base-Backbone interact. energy: 0.357
local terms energy: -45.527460
where:
bonds (distance) C4'-P energy: -9.521
bonds (distance) P-C4' energy: -10.412
flat angles C4'-P-C4' energy: -12.368
flat angles P-C4'-P energy: -1.471
tors. eta vs tors. theta energy: -11.755
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -69.937833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -69.937833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.278611 (E_RNA)
where:
Base-Base interactions energy: -36.661
where: short stacking energy: -15.277
Base-Backbone interact. energy: 2.606
local terms energy: -55.223735
where:
bonds (distance) C4'-P energy: -19.530
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -16.059
flat angles P-C4'-P energy: -6.157
tors. eta vs tors. theta energy: 3.161
Dist. restrs. and SS energy: 19.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -226.015618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.015618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.143186 (E_RNA)
where:
Base-Base interactions energy: -151.003
where: short stacking energy: -60.010
Base-Backbone interact. energy: -0.303
local terms energy: -74.837479
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -18.963
flat angles P-C4'-P energy: -7.760
tors. eta vs tors. theta energy: -14.333
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: 7
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -223.746841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.746841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.352762 (E_RNA)
where:
Base-Base interactions energy: -142.897
where: short stacking energy: -57.844
Base-Backbone interact. energy: 0.716
local terms energy: -82.171272
where:
bonds (distance) C4'-P energy: -17.187
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -17.574
flat angles P-C4'-P energy: -12.785
tors. eta vs tors. theta energy: -18.553
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: 3, replica: 2
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -214.035953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.035953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.091485 (E_RNA)
where:
Base-Base interactions energy: -144.999
where: short stacking energy: -56.001
Base-Backbone interact. energy: -0.273
local terms energy: -68.820093
where:
bonds (distance) C4'-P energy: -10.227
bonds (distance) P-C4' energy: -16.503
flat angles C4'-P-C4' energy: -14.393
flat angles P-C4'-P energy: -13.098
tors. eta vs tors. theta energy: -14.599
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -196.715375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.715375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.057020 (E_RNA)
where:
Base-Base interactions energy: -130.267
where: short stacking energy: -50.185
Base-Backbone interact. energy: 4.532
local terms energy: -71.322223
where:
bonds (distance) C4'-P energy: -13.549
bonds (distance) P-C4' energy: -16.235
flat angles C4'-P-C4' energy: -15.914
flat angles P-C4'-P energy: -12.929
tors. eta vs tors. theta energy: -12.695
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -186.191757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.191757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.793097 (E_RNA)
where:
Base-Base interactions energy: -117.863
where: short stacking energy: -42.175
Base-Backbone interact. energy: -0.224
local terms energy: -69.705717
where:
bonds (distance) C4'-P energy: -14.023
bonds (distance) P-C4' energy: -20.601
flat angles C4'-P-C4' energy: -10.253
flat angles P-C4'-P energy: -10.722
tors. eta vs tors. theta energy: -14.107
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -187.011468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.011468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.921421 (E_RNA)
where:
Base-Base interactions energy: -125.472
where: short stacking energy: -48.760
Base-Backbone interact. energy: -0.646
local terms energy: -61.803419
where:
bonds (distance) C4'-P energy: -17.395
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -6.659
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -11.308
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -140.985107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.985107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.973199 (E_RNA)
where:
Base-Base interactions energy: -86.948
where: short stacking energy: -30.277
Base-Backbone interact. energy: -0.587
local terms energy: -60.438303
where:
bonds (distance) C4'-P energy: -16.119
bonds (distance) P-C4' energy: -12.740
flat angles C4'-P-C4' energy: -14.114
flat angles P-C4'-P energy: -9.259
tors. eta vs tors. theta energy: -8.205
Dist. restrs. and SS energy: 6.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -89.948706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.948706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.908582 (E_RNA)
where:
Base-Base interactions energy: -44.906
where: short stacking energy: -18.185
Base-Backbone interact. energy: 0.432
local terms energy: -58.434097
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -11.654
flat angles P-C4'-P energy: -9.025
tors. eta vs tors. theta energy: 0.260
Dist. restrs. and SS energy: 12.960 (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: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -215.773375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.773375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.401298 (E_RNA)
where:
Base-Base interactions energy: -146.541
where: short stacking energy: -65.637
Base-Backbone interact. energy: 0.329
local terms energy: -70.189169
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -14.852
flat angles C4'-P-C4' energy: -16.599
flat angles P-C4'-P energy: -8.541
tors. eta vs tors. theta energy: -13.456
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: 5
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -226.580913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.580913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.531742 (E_RNA)
where:
Base-Base interactions energy: -145.769
where: short stacking energy: -65.319
Base-Backbone interact. energy: -0.001
local terms energy: -81.761284
where:
bonds (distance) C4'-P energy: -19.460
bonds (distance) P-C4' energy: -15.399
flat angles C4'-P-C4' energy: -18.757
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -17.685
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -208.713993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.713993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.098487 (E_RNA)
where:
Base-Base interactions energy: -127.700
where: short stacking energy: -50.952
Base-Backbone interact. energy: -0.500
local terms energy: -80.897923
where:
bonds (distance) C4'-P energy: -17.256
bonds (distance) P-C4' energy: -20.852
flat angles C4'-P-C4' energy: -17.074
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -12.518
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -213.044079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.044079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.053916 (E_RNA)
where:
Base-Base interactions energy: -140.411
where: short stacking energy: -59.757
Base-Backbone interact. energy: 0.205
local terms energy: -73.847794
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -17.447
flat angles P-C4'-P energy: -11.847
tors. eta vs tors. theta energy: -13.682
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -184.855475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.855475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.580901 (E_RNA)
where:
Base-Base interactions energy: -127.233
where: short stacking energy: -44.570
Base-Backbone interact. energy: -0.600
local terms energy: -57.747567
where:
bonds (distance) C4'-P energy: -13.416
bonds (distance) P-C4' energy: -11.957
flat angles C4'-P-C4' energy: -13.078
flat angles P-C4'-P energy: -7.207
tors. eta vs tors. theta energy: -12.089
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -186.434223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.434223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.698344 (E_RNA)
where:
Base-Base interactions energy: -122.919
where: short stacking energy: -53.508
Base-Backbone interact. energy: -0.668
local terms energy: -64.111566
where:
bonds (distance) C4'-P energy: -12.525
bonds (distance) P-C4' energy: -14.560
flat angles C4'-P-C4' energy: -15.262
flat angles P-C4'-P energy: -11.095
tors. eta vs tors. theta energy: -10.669
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -134.276588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.276588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.021829 (E_RNA)
where:
Base-Base interactions energy: -84.219
where: short stacking energy: -38.212
Base-Backbone interact. energy: 0.247
local terms energy: -54.695746
where:
bonds (distance) C4'-P energy: -14.919
bonds (distance) P-C4' energy: -14.502
flat angles C4'-P-C4' energy: -8.845
flat angles P-C4'-P energy: -10.336
tors. eta vs tors. theta energy: -6.094
Dist. restrs. and SS energy: 3.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -97.092169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.092169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.124591 (E_RNA)
where:
Base-Base interactions energy: -51.682
where: short stacking energy: -18.347
Base-Backbone interact. energy: -0.138
local terms energy: -58.305534
where:
bonds (distance) C4'-P energy: -16.656
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -11.296
flat angles P-C4'-P energy: -10.886
tors. eta vs tors. theta energy: -2.893
Dist. restrs. and SS energy: 13.032 (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: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -220.294399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.294399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.694105 (E_RNA)
where:
Base-Base interactions energy: -150.784
where: short stacking energy: -67.177
Base-Backbone interact. energy: -0.035
local terms energy: -69.875718
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -12.780
flat angles C4'-P-C4' energy: -14.867
flat angles P-C4'-P energy: -12.074
tors. eta vs tors. theta energy: -14.213
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: 2, replica: 5
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -231.292224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.292224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.495132 (E_RNA)
where:
Base-Base interactions energy: -149.099
where: short stacking energy: -67.986
Base-Backbone interact. energy: -0.416
local terms energy: -81.979817
where:
bonds (distance) C4'-P energy: -14.334
bonds (distance) P-C4' energy: -18.996
flat angles C4'-P-C4' energy: -18.372
flat angles P-C4'-P energy: -12.764
tors. eta vs tors. theta energy: -17.514
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: 8
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -197.179020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.988464 (E_RNA)
where:
Base-Base interactions energy: -129.568
where: short stacking energy: -48.654
Base-Backbone interact. energy: -0.258
local terms energy: -70.275644
where:
bonds (distance) C4'-P energy: -13.623
bonds (distance) P-C4' energy: -15.518
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -9.295
tors. eta vs tors. theta energy: -15.760
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -220.134495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.134495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.510997 (E_RNA)
where:
Base-Base interactions energy: -145.997
where: short stacking energy: -60.110
Base-Backbone interact. energy: -0.060
local terms energy: -74.454604
where:
bonds (distance) C4'-P energy: -17.353
bonds (distance) P-C4' energy: -14.102
flat angles C4'-P-C4' energy: -15.545
flat angles P-C4'-P energy: -11.517
tors. eta vs tors. theta energy: -15.937
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -164.496177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.496177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.784399 (E_RNA)
where:
Base-Base interactions energy: -112.811
where: short stacking energy: -39.678
Base-Backbone interact. energy: -0.840
local terms energy: -53.133798
where:
bonds (distance) C4'-P energy: -11.790
bonds (distance) P-C4' energy: -6.366
flat angles C4'-P-C4' energy: -14.598
flat angles P-C4'-P energy: -11.469
tors. eta vs tors. theta energy: -8.911
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -191.472035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.472035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.031568 (E_RNA)
where:
Base-Base interactions energy: -123.852
where: short stacking energy: -43.458
Base-Backbone interact. energy: -0.925
local terms energy: -67.254582
where:
bonds (distance) C4'-P energy: -17.878
bonds (distance) P-C4' energy: -17.543
flat angles C4'-P-C4' energy: -15.111
flat angles P-C4'-P energy: -8.160
tors. eta vs tors. theta energy: -8.563
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -135.224053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.224053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.194427 (E_RNA)
where:
Base-Base interactions energy: -77.140
where: short stacking energy: -35.988
Base-Backbone interact. energy: -0.486
local terms energy: -62.914583
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -14.168
flat angles C4'-P-C4' energy: -11.597
flat angles P-C4'-P energy: -7.992
tors. eta vs tors. theta energy: -10.396
Dist. restrs. and SS energy: 4.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -118.153203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.153203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.279020 (E_RNA)
where:
Base-Base interactions energy: -77.532
where: short stacking energy: -32.428
Base-Backbone interact. energy: -0.227
local terms energy: -50.332599
where:
bonds (distance) C4'-P energy: -7.553
bonds (distance) P-C4' energy: -14.611
flat angles C4'-P-C4' energy: -8.763
flat angles P-C4'-P energy: -8.337
tors. eta vs tors. theta energy: -11.069
Dist. restrs. and SS energy: 9.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -230.960868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.960868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.375461 (E_RNA)
where:
Base-Base interactions energy: -149.857
where: short stacking energy: -67.505
Base-Backbone interact. energy: -0.255
local terms energy: -81.263673
where:
bonds (distance) C4'-P energy: -16.938
bonds (distance) P-C4' energy: -18.796
flat angles C4'-P-C4' energy: -16.624
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -16.032
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -217.232347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.232347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.599059 (E_RNA)
where:
Base-Base interactions energy: -140.656
where: short stacking energy: -58.049
Base-Backbone interact. energy: -0.006
local terms energy: -76.936641
where:
bonds (distance) C4'-P energy: -14.557
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -18.695
flat angles P-C4'-P energy: -11.375
tors. eta vs tors. theta energy: -11.510
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -226.991588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.344826 (E_RNA)
where:
Base-Base interactions energy: -151.107
where: short stacking energy: -61.924
Base-Backbone interact. energy: -0.330
local terms energy: -75.907644
where:
bonds (distance) C4'-P energy: -14.443
bonds (distance) P-C4' energy: -14.413
flat angles C4'-P-C4' energy: -17.331
flat angles P-C4'-P energy: -13.155
tors. eta vs tors. theta energy: -16.565
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: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -192.891606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.891606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.312152 (E_RNA)
where:
Base-Base interactions energy: -125.595
where: short stacking energy: -47.429
Base-Backbone interact. energy: -0.275
local terms energy: -68.442557
where:
bonds (distance) C4'-P energy: -13.399
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -15.798
flat angles P-C4'-P energy: -11.435
tors. eta vs tors. theta energy: -13.895
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -198.504291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.504291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.439743 (E_RNA)
where:
Base-Base interactions energy: -133.440
where: short stacking energy: -53.114
Base-Backbone interact. energy: 0.991
local terms energy: -66.990493
where:
bonds (distance) C4'-P energy: -10.956
bonds (distance) P-C4' energy: -21.067
flat angles C4'-P-C4' energy: -10.316
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -14.233
Dist. restrs. and SS energy: 0.935 (S_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: 286
Temperature: 1.221429
Total energy: -180.246781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.246781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.351286 (E_RNA)
where:
Base-Base interactions energy: -116.614
where: short stacking energy: -44.580
Base-Backbone interact. energy: 0.205
local terms energy: -64.943124
where:
bonds (distance) C4'-P energy: -13.808
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -10.773
flat angles P-C4'-P energy: -9.028
tors. eta vs tors. theta energy: -10.728
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -130.271279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.271279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.823665 (E_RNA)
where:
Base-Base interactions energy: -90.118
where: short stacking energy: -34.476
Base-Backbone interact. energy: -0.719
local terms energy: -43.986393
where:
bonds (distance) C4'-P energy: -14.082
bonds (distance) P-C4' energy: -12.560
flat angles C4'-P-C4' energy: -7.448
flat angles P-C4'-P energy: -5.190
tors. eta vs tors. theta energy: -4.707
Dist. restrs. and SS energy: 4.552 (S_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: 286
Temperature: 1.350000
Total energy: -108.913784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.913784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.503210 (E_RNA)
where:
Base-Base interactions energy: -71.609
where: short stacking energy: -29.116
Base-Backbone interact. energy: -0.223
local terms energy: -43.670661
where:
bonds (distance) C4'-P energy: -10.779
bonds (distance) P-C4' energy: -15.041
flat angles C4'-P-C4' energy: -12.664
flat angles P-C4'-P energy: -5.428
tors. eta vs tors. theta energy: 0.241
Dist. restrs. and SS energy: 6.589 (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: 5
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -242.008806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.008806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.145600 (E_RNA)
where:
Base-Base interactions energy: -157.021
where: short stacking energy: -71.155
Base-Backbone interact. energy: -0.500
local terms energy: -86.316088
where:
bonds (distance) C4'-P energy: -16.545
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -15.329
tors. eta vs tors. theta energy: -16.739
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -219.530278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.530278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.072154 (E_RNA)
where:
Base-Base interactions energy: -147.160
where: short stacking energy: -57.776
Base-Backbone interact. energy: -0.089
local terms energy: -72.822737
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -17.943
flat angles C4'-P-C4' energy: -14.002
flat angles P-C4'-P energy: -11.714
tors. eta vs tors. theta energy: -12.850
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: 3, replica: 2
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -217.590481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.590481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.720694 (E_RNA)
where:
Base-Base interactions energy: -145.204
where: short stacking energy: -57.095
Base-Backbone interact. energy: -0.350
local terms energy: -72.239752
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -16.580
flat angles P-C4'-P energy: -10.948
tors. eta vs tors. theta energy: -12.961
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -212.123703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.123703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.133031 (E_RNA)
where:
Base-Base interactions energy: -140.946
where: short stacking energy: -63.033
Base-Backbone interact. energy: -0.148
local terms energy: -71.039525
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -13.240
flat angles C4'-P-C4' energy: -19.175
flat angles P-C4'-P energy: -8.462
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -187.507024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.507024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.755581 (E_RNA)
where:
Base-Base interactions energy: -117.848
where: short stacking energy: -45.062
Base-Backbone interact. energy: -0.512
local terms energy: -69.395674
where:
bonds (distance) C4'-P energy: -16.273
bonds (distance) P-C4' energy: -13.114
flat angles C4'-P-C4' energy: -15.583
flat angles P-C4'-P energy: -9.381
tors. eta vs tors. theta energy: -15.046
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: 6, replica: 3
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -152.060098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.060098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.872999 (E_RNA)
where:
Base-Base interactions energy: -96.111
where: short stacking energy: -31.230
Base-Backbone interact. energy: -0.544
local terms energy: -56.217466
where:
bonds (distance) C4'-P energy: -8.552
bonds (distance) P-C4' energy: -15.511
flat angles C4'-P-C4' energy: -7.803
flat angles P-C4'-P energy: -12.475
tors. eta vs tors. theta energy: -11.876
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: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -141.462160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.462160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.344769 (E_RNA)
where:
Base-Base interactions energy: -102.229
where: short stacking energy: -39.802
Base-Backbone interact. energy: -0.360
local terms energy: -46.755931
where:
bonds (distance) C4'-P energy: -13.006
bonds (distance) P-C4' energy: -11.921
flat angles C4'-P-C4' energy: -4.640
flat angles P-C4'-P energy: -7.877
tors. eta vs tors. theta energy: -9.312
Dist. restrs. and SS energy: 7.883 (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: 287
Temperature: 1.350000
Total energy: -89.300469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.340762 (E_RNA)
where:
Base-Base interactions energy: -47.640
where: short stacking energy: -14.992
Base-Backbone interact. energy: 0.038
local terms energy: -51.738426
where:
bonds (distance) C4'-P energy: -18.073
bonds (distance) P-C4' energy: -11.217
flat angles C4'-P-C4' energy: -11.982
flat angles P-C4'-P energy: -12.422
tors. eta vs tors. theta energy: 1.955
Dist. restrs. and SS energy: 10.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -222.551203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.551203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.116976 (E_RNA)
where:
Base-Base interactions energy: -142.343
where: short stacking energy: -62.443
Base-Backbone interact. energy: -0.181
local terms energy: -80.592937
where:
bonds (distance) C4'-P energy: -14.749
bonds (distance) P-C4' energy: -19.942
flat angles C4'-P-C4' energy: -18.781
flat angles P-C4'-P energy: -10.649
tors. eta vs tors. theta energy: -16.471
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -228.052803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.052803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.264752 (E_RNA)
where:
Base-Base interactions energy: -151.045
where: short stacking energy: -68.283
Base-Backbone interact. energy: -0.615
local terms energy: -76.604423
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -14.087
flat angles C4'-P-C4' energy: -16.441
flat angles P-C4'-P energy: -12.175
tors. eta vs tors. theta energy: -17.017
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: 1
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -201.974270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.974270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.028039 (E_RNA)
where:
Base-Base interactions energy: -128.059
where: short stacking energy: -52.436
Base-Backbone interact. energy: -0.279
local terms energy: -74.689890
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -13.380
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -12.840
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -230.690204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.690204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.752316 (E_RNA)
where:
Base-Base interactions energy: -153.931
where: short stacking energy: -66.619
Base-Backbone interact. energy: -0.209
local terms energy: -76.612710
where:
bonds (distance) C4'-P energy: -16.401
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -13.588
flat angles P-C4'-P energy: -13.248
tors. eta vs tors. theta energy: -17.517
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -184.061139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.061139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.876514 (E_RNA)
where:
Base-Base interactions energy: -117.485
where: short stacking energy: -47.462
Base-Backbone interact. energy: -0.387
local terms energy: -68.004503
where:
bonds (distance) C4'-P energy: -15.983
bonds (distance) P-C4' energy: -13.529
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -11.649
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -139.322528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.322528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.893596 (E_RNA)
where:
Base-Base interactions energy: -84.164
where: short stacking energy: -37.821
Base-Backbone interact. energy: -0.505
local terms energy: -59.224060
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -16.075
flat angles C4'-P-C4' energy: -9.207
flat angles P-C4'-P energy: -9.941
tors. eta vs tors. theta energy: -7.238
Dist. restrs. and SS energy: 4.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -111.108798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.108798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.457951 (E_RNA)
where:
Base-Base interactions energy: -69.826
where: short stacking energy: -27.013
Base-Backbone interact. energy: -0.615
local terms energy: -48.017823
where:
bonds (distance) C4'-P energy: -16.407
bonds (distance) P-C4' energy: -11.368
flat angles C4'-P-C4' energy: -10.278
flat angles P-C4'-P energy: -6.151
tors. eta vs tors. theta energy: -3.813
Dist. restrs. and SS energy: 7.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -124.517296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.517296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.140321 (E_RNA)
where:
Base-Base interactions energy: -87.633
where: short stacking energy: -32.381
Base-Backbone interact. energy: -0.114
local terms energy: -45.392846
where:
bonds (distance) C4'-P energy: -3.801
bonds (distance) P-C4' energy: -17.073
flat angles C4'-P-C4' energy: -10.393
flat angles P-C4'-P energy: -7.481
tors. eta vs tors. theta energy: -6.645
Dist. restrs. and SS energy: 8.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -226.306579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.306579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.421686 (E_RNA)
where:
Base-Base interactions energy: -146.138
where: short stacking energy: -58.728
Base-Backbone interact. energy: -0.121
local terms energy: -80.163327
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -13.963
flat angles P-C4'-P energy: -12.809
tors. eta vs tors. theta energy: -14.997
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -225.425624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.425624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.472313 (E_RNA)
where:
Base-Base interactions energy: -151.032
where: short stacking energy: -62.738
Base-Backbone interact. energy: -0.331
local terms energy: -74.563153
where:
bonds (distance) C4'-P energy: -14.575
bonds (distance) P-C4' energy: -14.368
flat angles C4'-P-C4' energy: -16.438
flat angles P-C4'-P energy: -11.399
tors. eta vs tors. theta energy: -17.783
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -213.417101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.417101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.545219 (E_RNA)
where:
Base-Base interactions energy: -141.017
where: short stacking energy: -59.261
Base-Backbone interact. energy: -0.377
local terms energy: -74.150852
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -13.759
flat angles C4'-P-C4' energy: -15.476
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -17.590
Dist. restrs. and SS energy: 2.128 (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: 2
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -195.196360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.196360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.827163 (E_RNA)
where:
Base-Base interactions energy: -127.471
where: short stacking energy: -49.557
Base-Backbone interact. energy: -0.173
local terms energy: -70.183392
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -15.103
flat angles C4'-P-C4' energy: -11.164
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -13.623
Dist. restrs. and SS energy: 2.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -194.598638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.598638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.146131 (E_RNA)
where:
Base-Base interactions energy: -131.084
where: short stacking energy: -48.614
Base-Backbone interact. energy: -0.331
local terms energy: -64.731097
where:
bonds (distance) C4'-P energy: -14.499
bonds (distance) P-C4' energy: -14.022
flat angles C4'-P-C4' energy: -16.173
flat angles P-C4'-P energy: -6.959
tors. eta vs tors. theta energy: -13.078
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: 6, replica: 3
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -143.180461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.180461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.241298 (E_RNA)
where:
Base-Base interactions energy: -95.744
where: short stacking energy: -36.886
Base-Backbone interact. energy: -1.174
local terms energy: -49.322695
where:
bonds (distance) C4'-P energy: -11.204
bonds (distance) P-C4' energy: -16.352
flat angles C4'-P-C4' energy: -6.028
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -6.829
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -116.966875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.966875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.650163 (E_RNA)
where:
Base-Base interactions energy: -75.089
where: short stacking energy: -31.240
Base-Backbone interact. energy: -0.221
local terms energy: -48.704700
where:
bonds (distance) C4'-P energy: -15.106
bonds (distance) P-C4' energy: -13.711
flat angles C4'-P-C4' energy: -9.103
flat angles P-C4'-P energy: -7.903
tors. eta vs tors. theta energy: -2.882
Dist. restrs. and SS energy: 6.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -132.343935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.343935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.089113 (E_RNA)
where:
Base-Base interactions energy: -91.586
where: short stacking energy: -33.657
Base-Backbone interact. energy: -0.642
local terms energy: -43.991396
where:
bonds (distance) C4'-P energy: -11.273
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -7.302
flat angles P-C4'-P energy: -7.298
tors. eta vs tors. theta energy: -1.846
Dist. restrs. and SS energy: 3.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -232.642023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.642023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.123657 (E_RNA)
where:
Base-Base interactions energy: -144.203
where: short stacking energy: -63.138
Base-Backbone interact. energy: -0.483
local terms energy: -88.438275
where:
bonds (distance) C4'-P energy: -18.060
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -20.171
flat angles P-C4'-P energy: -15.036
tors. eta vs tors. theta energy: -17.338
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -212.001775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.001775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.342712 (E_RNA)
where:
Base-Base interactions energy: -136.513
where: short stacking energy: -52.806
Base-Backbone interact. energy: -0.094
local terms energy: -76.326249
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -18.448
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -12.303
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -213.609886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.609886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.962737 (E_RNA)
where:
Base-Base interactions energy: -139.658
where: short stacking energy: -57.677
Base-Backbone interact. energy: -0.208
local terms energy: -74.096289
where:
bonds (distance) C4'-P energy: -13.626
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -15.266
flat angles P-C4'-P energy: -12.226
tors. eta vs tors. theta energy: -13.791
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: 4, replica: 1
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -204.574199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.574199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.144195 (E_RNA)
where:
Base-Base interactions energy: -132.721
where: short stacking energy: -54.083
Base-Backbone interact. energy: 0.698
local terms energy: -73.121161
where:
bonds (distance) C4'-P energy: -16.522
bonds (distance) P-C4' energy: -17.103
flat angles C4'-P-C4' energy: -17.092
flat angles P-C4'-P energy: -10.972
tors. eta vs tors. theta energy: -11.432
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -194.855648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.855648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.156890 (E_RNA)
where:
Base-Base interactions energy: -120.704
where: short stacking energy: -37.888
Base-Backbone interact. energy: -0.626
local terms energy: -73.826856
where:
bonds (distance) C4'-P energy: -17.117
bonds (distance) P-C4' energy: -18.418
flat angles C4'-P-C4' energy: -16.360
flat angles P-C4'-P energy: -11.269
tors. eta vs tors. theta energy: -10.663
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -164.837534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.837534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.510329 (E_RNA)
where:
Base-Base interactions energy: -104.982
where: short stacking energy: -36.146
Base-Backbone interact. energy: 1.192
local terms energy: -63.720367
where:
bonds (distance) C4'-P energy: -17.772
bonds (distance) P-C4' energy: -17.113
flat angles C4'-P-C4' energy: -18.481
flat angles P-C4'-P energy: -6.785
tors. eta vs tors. theta energy: -3.569
Dist. restrs. and SS energy: 2.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -88.295972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.295972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.162547 (E_RNA)
where:
Base-Base interactions energy: -55.229
where: short stacking energy: -20.617
Base-Backbone interact. energy: -0.200
local terms energy: -40.732875
where:
bonds (distance) C4'-P energy: -7.185
bonds (distance) P-C4' energy: -10.866
flat angles C4'-P-C4' energy: -15.047
flat angles P-C4'-P energy: -7.353
tors. eta vs tors. theta energy: -0.282
Dist. restrs. and SS energy: 7.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -107.343172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.343172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.595034 (E_RNA)
where:
Base-Base interactions energy: -65.210
where: short stacking energy: -19.226
Base-Backbone interact. energy: -1.426
local terms energy: -50.958837
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -14.531
flat angles P-C4'-P energy: -4.265
tors. eta vs tors. theta energy: -3.263
Dist. restrs. and SS energy: 10.252 (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: 5
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -225.020326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.020326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.283874 (E_RNA)
where:
Base-Base interactions energy: -149.290
where: short stacking energy: -59.366
Base-Backbone interact. energy: -0.610
local terms energy: -76.582034
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -13.902
flat angles P-C4'-P energy: -9.297
tors. eta vs tors. theta energy: -17.688
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -222.645176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.645176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.922190 (E_RNA)
where:
Base-Base interactions energy: -146.120
where: short stacking energy: -67.379
Base-Backbone interact. energy: -0.310
local terms energy: -76.492310
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -11.135
flat angles C4'-P-C4' energy: -17.615
flat angles P-C4'-P energy: -11.437
tors. eta vs tors. theta energy: -18.572
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: 7
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -212.394893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.394893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.641845 (E_RNA)
where:
Base-Base interactions energy: -135.407
where: short stacking energy: -58.565
Base-Backbone interact. energy: -0.064
local terms energy: -77.170604
where:
bonds (distance) C4'-P energy: -17.526
bonds (distance) P-C4' energy: -14.490
flat angles C4'-P-C4' energy: -18.797
flat angles P-C4'-P energy: -12.172
tors. eta vs tors. theta energy: -14.187
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -201.450608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.450608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.634354 (E_RNA)
where:
Base-Base interactions energy: -143.897
where: short stacking energy: -57.698
Base-Backbone interact. energy: -0.666
local terms energy: -57.071639
where:
bonds (distance) C4'-P energy: -11.441
bonds (distance) P-C4' energy: -16.421
flat angles C4'-P-C4' energy: -9.121
flat angles P-C4'-P energy: -6.192
tors. eta vs tors. theta energy: -13.896
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -183.436734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.436734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.282149 (E_RNA)
where:
Base-Base interactions energy: -111.933
where: short stacking energy: -55.464
Base-Backbone interact. energy: -0.467
local terms energy: -71.882521
where:
bonds (distance) C4'-P energy: -15.581
bonds (distance) P-C4' energy: -16.426
flat angles C4'-P-C4' energy: -17.680
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -8.023
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -169.738480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.738480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.128241 (E_RNA)
where:
Base-Base interactions energy: -109.873
where: short stacking energy: -39.610
Base-Backbone interact. energy: -1.061
local terms energy: -65.193912
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -19.424
flat angles C4'-P-C4' energy: -16.104
flat angles P-C4'-P energy: -8.650
tors. eta vs tors. theta energy: -5.771
Dist. restrs. and SS energy: 6.390 (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: 4
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -97.232349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.232349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.185957 (E_RNA)
where:
Base-Base interactions energy: -65.204
where: short stacking energy: -25.017
Base-Backbone interact. energy: -0.058
local terms energy: -44.923905
where:
bonds (distance) C4'-P energy: -12.278
bonds (distance) P-C4' energy: -16.446
flat angles C4'-P-C4' energy: -5.765
flat angles P-C4'-P energy: -7.068
tors. eta vs tors. theta energy: -3.367
Dist. restrs. and SS energy: 12.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -94.668244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.668244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.185716 (E_RNA)
where:
Base-Base interactions energy: -60.640
where: short stacking energy: -22.816
Base-Backbone interact. energy: -0.796
local terms energy: -44.749686
where:
bonds (distance) C4'-P energy: -14.831
bonds (distance) P-C4' energy: -9.483
flat angles C4'-P-C4' energy: -12.598
flat angles P-C4'-P energy: -7.860
tors. eta vs tors. theta energy: 0.023
Dist. restrs. and SS energy: 11.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -238.711910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.711910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.092829 (E_RNA)
where:
Base-Base interactions energy: -162.302
where: short stacking energy: -75.102
Base-Backbone interact. energy: -0.127
local terms energy: -77.073088
where:
bonds (distance) C4'-P energy: -12.616
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -12.717
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -19.296
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -221.731423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.731423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.213861 (E_RNA)
where:
Base-Base interactions energy: -151.857
where: short stacking energy: -66.575
Base-Backbone interact. energy: -0.597
local terms energy: -73.480470
where:
bonds (distance) C4'-P energy: -16.843
bonds (distance) P-C4' energy: -15.483
flat angles C4'-P-C4' energy: -15.784
flat angles P-C4'-P energy: -7.479
tors. eta vs tors. theta energy: -17.891
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -210.009579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.009579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.337265 (E_RNA)
where:
Base-Base interactions energy: -138.922
where: short stacking energy: -54.667
Base-Backbone interact. energy: -0.376
local terms energy: -71.039358
where:
bonds (distance) C4'-P energy: -16.977
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -13.237
flat angles P-C4'-P energy: -7.144
tors. eta vs tors. theta energy: -13.907
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: 7
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -201.772114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.772114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.032812 (E_RNA)
where:
Base-Base interactions energy: -131.636
where: short stacking energy: -54.172
Base-Backbone interact. energy: 0.859
local terms energy: -71.321364
where:
bonds (distance) C4'-P energy: -16.671
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -14.598
flat angles P-C4'-P energy: -5.924
tors. eta vs tors. theta energy: -16.226
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -180.080785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.080785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.753507 (E_RNA)
where:
Base-Base interactions energy: -124.599
where: short stacking energy: -47.380
Base-Backbone interact. energy: -0.322
local terms energy: -56.700061
where:
bonds (distance) C4'-P energy: -17.450
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -11.299
flat angles P-C4'-P energy: -1.964
tors. eta vs tors. theta energy: -9.651
Dist. restrs. and SS energy: 0.673 (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: 3
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -161.665898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.665898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.751836 (E_RNA)
where:
Base-Base interactions energy: -108.914
where: short stacking energy: -37.251
Base-Backbone interact. energy: -0.808
local terms energy: -54.030679
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -15.363
flat angles C4'-P-C4' energy: -7.781
flat angles P-C4'-P energy: -8.803
tors. eta vs tors. theta energy: -5.347
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -128.103798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.103798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.303340 (E_RNA)
where:
Base-Base interactions energy: -65.280
where: short stacking energy: -27.629
Base-Backbone interact. energy: -0.245
local terms energy: -70.778254
where:
bonds (distance) C4'-P energy: -16.421
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -14.818
flat angles P-C4'-P energy: -11.631
tors. eta vs tors. theta energy: -7.490
Dist. restrs. and SS energy: 8.200 (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: 4
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -86.551051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.551051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -100.638957 (E_RNA)
where:
Base-Base interactions energy: -51.305
where: short stacking energy: -22.094
Base-Backbone interact. energy: -0.228
local terms energy: -49.105013
where:
bonds (distance) C4'-P energy: -15.153
bonds (distance) P-C4' energy: -17.035
flat angles C4'-P-C4' energy: -8.233
flat angles P-C4'-P energy: -8.289
tors. eta vs tors. theta energy: -0.395
Dist. restrs. and SS energy: 14.088 (S_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: 293
Temperature: 0.900000
Total energy: -230.393153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.393153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.610813 (E_RNA)
where:
Base-Base interactions energy: -143.867
where: short stacking energy: -58.717
Base-Backbone interact. energy: -0.082
local terms energy: -86.661020
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -20.345
flat angles C4'-P-C4' energy: -17.056
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -16.535
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: 2, replica: 1
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -206.159443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.159443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.973947 (E_RNA)
where:
Base-Base interactions energy: -135.887
where: short stacking energy: -57.088
Base-Backbone interact. energy: -0.717
local terms energy: -71.370597
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -19.066
flat angles C4'-P-C4' energy: -14.501
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -12.792
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -220.993338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.993338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.414288 (E_RNA)
where:
Base-Base interactions energy: -144.959
where: short stacking energy: -60.564
Base-Backbone interact. energy: 0.212
local terms energy: -76.667655
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -17.969
flat angles P-C4'-P energy: -6.520
tors. eta vs tors. theta energy: -14.776
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -204.856948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.856948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.298507 (E_RNA)
where:
Base-Base interactions energy: -130.620
where: short stacking energy: -48.821
Base-Backbone interact. energy: -0.137
local terms energy: -74.541854
where:
bonds (distance) C4'-P energy: -18.740
bonds (distance) P-C4' energy: -14.486
flat angles C4'-P-C4' energy: -18.703
flat angles P-C4'-P energy: -8.495
tors. eta vs tors. theta energy: -14.118
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -178.985993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.985993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.899811 (E_RNA)
where:
Base-Base interactions energy: -130.200
where: short stacking energy: -55.099
Base-Backbone interact. energy: -0.189
local terms energy: -50.011100
where:
bonds (distance) C4'-P energy: -11.148
bonds (distance) P-C4' energy: -16.760
flat angles C4'-P-C4' energy: -8.453
flat angles P-C4'-P energy: -0.798
tors. eta vs tors. theta energy: -12.853
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -165.977621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.977621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.946297 (E_RNA)
where:
Base-Base interactions energy: -110.953
where: short stacking energy: -41.998
Base-Backbone interact. energy: -1.120
local terms energy: -55.873498
where:
bonds (distance) C4'-P energy: -11.773
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -8.788
flat angles P-C4'-P energy: -12.000
tors. eta vs tors. theta energy: -6.424
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -139.043426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.043426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.994299 (E_RNA)
where:
Base-Base interactions energy: -89.206
where: short stacking energy: -36.985
Base-Backbone interact. energy: 0.283
local terms energy: -57.071064
where:
bonds (distance) C4'-P energy: -11.122
bonds (distance) P-C4' energy: -15.638
flat angles C4'-P-C4' energy: -12.113
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -8.704
Dist. restrs. and SS energy: 6.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -64.072149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.072149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.714737 (E_RNA)
where:
Base-Base interactions energy: -25.181
where: short stacking energy: -6.642
Base-Backbone interact. energy: -0.599
local terms energy: -52.709080
where:
bonds (distance) C4'-P energy: -14.997
bonds (distance) P-C4' energy: -17.952
flat angles C4'-P-C4' energy: -12.588
flat angles P-C4'-P energy: -9.877
tors. eta vs tors. theta energy: 2.706
Dist. restrs. and SS energy: 10.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.774 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -226.646589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.646589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.799168 (E_RNA)
where:
Base-Base interactions energy: -147.952
where: short stacking energy: -62.677
Base-Backbone interact. energy: -0.270
local terms energy: -79.154273
where:
bonds (distance) C4'-P energy: -16.914
bonds (distance) P-C4' energy: -18.543
flat angles C4'-P-C4' energy: -14.100
flat angles P-C4'-P energy: -12.778
tors. eta vs tors. theta energy: -16.819
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -210.395416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.395416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.699778 (E_RNA)
where:
Base-Base interactions energy: -129.625
where: short stacking energy: -50.258
Base-Backbone interact. energy: -0.188
local terms energy: -80.886963
where:
bonds (distance) C4'-P energy: -16.475
bonds (distance) P-C4' energy: -18.626
flat angles C4'-P-C4' energy: -18.148
flat angles P-C4'-P energy: -15.142
tors. eta vs tors. theta energy: -12.496
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -209.618859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.618859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.790664 (E_RNA)
where:
Base-Base interactions energy: -133.736
where: short stacking energy: -59.983
Base-Backbone interact. energy: 0.067
local terms energy: -76.121224
where:
bonds (distance) C4'-P energy: -13.963
bonds (distance) P-C4' energy: -12.969
flat angles C4'-P-C4' energy: -19.088
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -20.660
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: 7
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -206.889643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.889643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.018688 (E_RNA)
where:
Base-Base interactions energy: -130.046
where: short stacking energy: -48.626
Base-Backbone interact. energy: -0.029
local terms energy: -77.411326
where:
bonds (distance) C4'-P energy: -15.564
bonds (distance) P-C4' energy: -19.839
flat angles C4'-P-C4' energy: -17.554
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -11.783
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -194.432657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.432657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.880505 (E_RNA)
where:
Base-Base interactions energy: -127.823
where: short stacking energy: -49.051
Base-Backbone interact. energy: -0.770
local terms energy: -66.286905
where:
bonds (distance) C4'-P energy: -14.607
bonds (distance) P-C4' energy: -14.699
flat angles C4'-P-C4' energy: -12.713
flat angles P-C4'-P energy: -14.266
tors. eta vs tors. theta energy: -10.001
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: 6, replica: 8
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -173.859558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.859558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.071185 (E_RNA)
where:
Base-Base interactions energy: -119.024
where: short stacking energy: -44.363
Base-Backbone interact. energy: -1.149
local terms energy: -56.214319
where:
bonds (distance) C4'-P energy: -9.108
bonds (distance) P-C4' energy: -19.007
flat angles C4'-P-C4' energy: -12.344
flat angles P-C4'-P energy: -7.668
tors. eta vs tors. theta energy: -8.088
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -140.118356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.118356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.697131 (E_RNA)
where:
Base-Base interactions energy: -84.168
where: short stacking energy: -26.068
Base-Backbone interact. energy: 0.989
local terms energy: -63.517741
where:
bonds (distance) C4'-P energy: -14.286
bonds (distance) P-C4' energy: -20.376
flat angles C4'-P-C4' energy: -10.210
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -6.775
Dist. restrs. and SS energy: 6.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -75.374689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.374689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.984279 (E_RNA)
where:
Base-Base interactions energy: -39.578
where: short stacking energy: -20.462
Base-Backbone interact. energy: -0.411
local terms energy: -52.256353
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -13.500
flat angles C4'-P-C4' energy: -12.391
flat angles P-C4'-P energy: -9.297
tors. eta vs tors. theta energy: -2.162
Dist. restrs. and SS energy: 16.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -231.944919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.944919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.266434 (E_RNA)
where:
Base-Base interactions energy: -154.821
where: short stacking energy: -62.424
Base-Backbone interact. energy: -0.313
local terms energy: -77.132806
where:
bonds (distance) C4'-P energy: -19.751
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -16.546
flat angles P-C4'-P energy: -9.503
tors. eta vs tors. theta energy: -15.776
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: 2, replica: 5
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -225.627776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.627776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.740041 (E_RNA)
where:
Base-Base interactions energy: -147.943
where: short stacking energy: -61.940
Base-Backbone interact. energy: -0.263
local terms energy: -77.533894
where:
bonds (distance) C4'-P energy: -16.219
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -13.515
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -14.273
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: 295
Temperature: 1.028571
Total energy: -218.340765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.340765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.973798 (E_RNA)
where:
Base-Base interactions energy: -135.189
where: short stacking energy: -54.821
Base-Backbone interact. energy: -0.661
local terms energy: -83.123488
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -20.719
flat angles C4'-P-C4' energy: -15.083
flat angles P-C4'-P energy: -13.815
tors. eta vs tors. theta energy: -14.854
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -202.076820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.076820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.028130 (E_RNA)
where:
Base-Base interactions energy: -145.901
where: short stacking energy: -61.166
Base-Backbone interact. energy: -0.125
local terms energy: -57.347621
where:
bonds (distance) C4'-P energy: -7.646
bonds (distance) P-C4' energy: -12.502
flat angles C4'-P-C4' energy: -17.028
flat angles P-C4'-P energy: -9.126
tors. eta vs tors. theta energy: -11.046
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -198.414214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.414214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.831471 (E_RNA)
where:
Base-Base interactions energy: -120.468
where: short stacking energy: -47.370
Base-Backbone interact. energy: -0.788
local terms energy: -77.574670
where:
bonds (distance) C4'-P energy: -15.879
bonds (distance) P-C4' energy: -16.462
flat angles C4'-P-C4' energy: -17.927
flat angles P-C4'-P energy: -11.839
tors. eta vs tors. theta energy: -15.468
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -174.908340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.908340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.899522 (E_RNA)
where:
Base-Base interactions energy: -108.970
where: short stacking energy: -42.280
Base-Backbone interact. energy: -0.486
local terms energy: -68.442829
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -19.277
flat angles C4'-P-C4' energy: -15.480
flat angles P-C4'-P energy: -9.149
tors. eta vs tors. theta energy: -9.312
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: 295
Temperature: 1.285714
Total energy: -176.901414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.901414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.475430 (E_RNA)
where:
Base-Base interactions energy: -112.191
where: short stacking energy: -42.953
Base-Backbone interact. energy: -0.608
local terms energy: -64.676452
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -16.757
flat angles C4'-P-C4' energy: -11.066
flat angles P-C4'-P energy: -10.360
tors. eta vs tors. theta energy: -7.683
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: 8, replica: 4
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -70.456497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.456497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -84.091881 (E_RNA)
where:
Base-Base interactions energy: -28.183
where: short stacking energy: -7.286
Base-Backbone interact. energy: -0.802
local terms energy: -55.106808
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -13.646
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: 0.781
Dist. restrs. and SS energy: 13.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -245.127197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.127197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.127197 (E_RNA)
where:
Base-Base interactions energy: -157.273
where: short stacking energy: -69.660
Base-Backbone interact. energy: -0.539
local terms energy: -87.315124
where:
bonds (distance) C4'-P energy: -18.975
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -11.368
tors. eta vs tors. theta energy: -21.803
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: 2
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -234.595181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.595181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.843903 (E_RNA)
where:
Base-Base interactions energy: -159.545
where: short stacking energy: -68.077
Base-Backbone interact. energy: -0.286
local terms energy: -75.431371
where:
bonds (distance) C4'-P energy: -12.624
bonds (distance) P-C4' energy: -16.789
flat angles C4'-P-C4' energy: -18.934
flat angles P-C4'-P energy: -8.696
tors. eta vs tors. theta energy: -18.389
Dist. restrs. and SS energy: 0.249 (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: 296
Temperature: 1.028571
Total energy: -208.901971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.901971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.950304 (E_RNA)
where:
Base-Base interactions energy: -138.477
where: short stacking energy: -55.319
Base-Backbone interact. energy: -0.477
local terms energy: -69.996488
where:
bonds (distance) C4'-P energy: -13.367
bonds (distance) P-C4' energy: -10.777
flat angles C4'-P-C4' energy: -18.502
flat angles P-C4'-P energy: -12.705
tors. eta vs tors. theta energy: -14.645
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: 4, replica: 7
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -191.666967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.666967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.902669 (E_RNA)
where:
Base-Base interactions energy: -129.774
where: short stacking energy: -48.187
Base-Backbone interact. energy: -0.235
local terms energy: -61.968384
where:
bonds (distance) C4'-P energy: -11.375
bonds (distance) P-C4' energy: -18.769
flat angles C4'-P-C4' energy: -15.559
flat angles P-C4'-P energy: -8.895
tors. eta vs tors. theta energy: -7.370
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -176.697887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.697887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.365543 (E_RNA)
where:
Base-Base interactions energy: -108.789
where: short stacking energy: -42.283
Base-Backbone interact. energy: -0.580
local terms energy: -68.996121
where:
bonds (distance) C4'-P energy: -10.760
bonds (distance) P-C4' energy: -16.152
flat angles C4'-P-C4' energy: -15.647
flat angles P-C4'-P energy: -12.485
tors. eta vs tors. theta energy: -13.951
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -179.294013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.294013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.695495 (E_RNA)
where:
Base-Base interactions energy: -118.338
where: short stacking energy: -36.826
Base-Backbone interact. energy: -0.327
local terms energy: -62.030727
where:
bonds (distance) C4'-P energy: -13.046
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -11.960
flat angles P-C4'-P energy: -8.587
tors. eta vs tors. theta energy: -11.564
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: 8
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -161.773906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.773906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.158068 (E_RNA)
where:
Base-Base interactions energy: -112.096
where: short stacking energy: -38.092
Base-Backbone interact. energy: -1.553
local terms energy: -49.509399
where:
bonds (distance) C4'-P energy: -16.339
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -8.723
flat angles P-C4'-P energy: -4.663
tors. eta vs tors. theta energy: -3.240
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -62.412948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -62.412948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.239544 (E_RNA)
where:
Base-Base interactions energy: -37.658
where: short stacking energy: -18.876
Base-Backbone interact. energy: -0.362
local terms energy: -36.220478
where:
bonds (distance) C4'-P energy: -6.872
bonds (distance) P-C4' energy: -10.073
flat angles C4'-P-C4' energy: -12.488
flat angles P-C4'-P energy: -7.866
tors. eta vs tors. theta energy: 1.078
Dist. restrs. and SS energy: 11.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -231.445211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.445211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.752528 (E_RNA)
where:
Base-Base interactions energy: -151.449
where: short stacking energy: -60.363
Base-Backbone interact. energy: 0.214
local terms energy: -80.517993
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -20.200
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -13.431
tors. eta vs tors. theta energy: -18.138
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: 2
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -234.561485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.561485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.706662 (E_RNA)
where:
Base-Base interactions energy: -150.297
where: short stacking energy: -59.944
Base-Backbone interact. energy: -0.311
local terms energy: -84.239181
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -16.815
flat angles C4'-P-C4' energy: -19.413
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -16.858
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -212.848189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.848189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.893284 (E_RNA)
where:
Base-Base interactions energy: -138.150
where: short stacking energy: -51.042
Base-Backbone interact. energy: -0.678
local terms energy: -74.251587
where:
bonds (distance) C4'-P energy: -17.026
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -13.575
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -11.815
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -191.985881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.985881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.422492 (E_RNA)
where:
Base-Base interactions energy: -120.280
where: short stacking energy: -47.154
Base-Backbone interact. energy: -0.255
local terms energy: -72.886869
where:
bonds (distance) C4'-P energy: -14.924
bonds (distance) P-C4' energy: -13.223
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -12.634
tors. eta vs tors. theta energy: -13.339
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -183.793228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.793228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.457498 (E_RNA)
where:
Base-Base interactions energy: -125.248
where: short stacking energy: -39.523
Base-Backbone interact. energy: 0.771
local terms energy: -60.933798
where:
bonds (distance) C4'-P energy: -16.486
bonds (distance) P-C4' energy: -15.450
flat angles C4'-P-C4' energy: -14.810
flat angles P-C4'-P energy: -7.702
tors. eta vs tors. theta energy: -6.485
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -177.231286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.231286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.521227 (E_RNA)
where:
Base-Base interactions energy: -117.898
where: short stacking energy: -42.896
Base-Backbone interact. energy: -0.767
local terms energy: -59.856582
where:
bonds (distance) C4'-P energy: -12.804
bonds (distance) P-C4' energy: -14.167
flat angles C4'-P-C4' energy: -15.073
flat angles P-C4'-P energy: -7.563
tors. eta vs tors. theta energy: -10.250
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -157.362583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.362583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.623642 (E_RNA)
where:
Base-Base interactions energy: -103.768
where: short stacking energy: -39.820
Base-Backbone interact. energy: -0.403
local terms energy: -55.452876
where:
bonds (distance) C4'-P energy: -11.816
bonds (distance) P-C4' energy: -6.216
flat angles C4'-P-C4' energy: -14.140
flat angles P-C4'-P energy: -10.818
tors. eta vs tors. theta energy: -12.463
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -45.612732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -45.612732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -65.897277 (E_RNA)
where:
Base-Base interactions energy: -26.210
where: short stacking energy: -15.363
Base-Backbone interact. energy: -1.427
local terms energy: -38.260604
where:
bonds (distance) C4'-P energy: -7.359
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -12.049
flat angles P-C4'-P energy: -8.181
tors. eta vs tors. theta energy: 5.467
Dist. restrs. and SS energy: 20.285 (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: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -229.622864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.622864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.094794 (E_RNA)
where:
Base-Base interactions energy: -153.010
where: short stacking energy: -64.682
Base-Backbone interact. energy: -0.357
local terms energy: -76.892324
where:
bonds (distance) C4'-P energy: -13.797
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -16.205
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -16.258
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -231.292475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.292475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.658269 (E_RNA)
where:
Base-Base interactions energy: -159.082
where: short stacking energy: -70.374
Base-Backbone interact. energy: -0.264
local terms energy: -72.311599
where:
bonds (distance) C4'-P energy: -11.632
bonds (distance) P-C4' energy: -14.948
flat angles C4'-P-C4' energy: -17.540
flat angles P-C4'-P energy: -8.712
tors. eta vs tors. theta energy: -19.479
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -191.702127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.702127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.794540 (E_RNA)
where:
Base-Base interactions energy: -119.299
where: short stacking energy: -45.022
Base-Backbone interact. energy: -0.647
local terms energy: -71.848820
where:
bonds (distance) C4'-P energy: -11.932
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -15.270
flat angles P-C4'-P energy: -9.505
tors. eta vs tors. theta energy: -16.681
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -202.789133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.789133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.919920 (E_RNA)
where:
Base-Base interactions energy: -138.429
where: short stacking energy: -52.721
Base-Backbone interact. energy: -1.236
local terms energy: -63.510756
where:
bonds (distance) C4'-P energy: -8.436
bonds (distance) P-C4' energy: -17.980
flat angles C4'-P-C4' energy: -12.979
flat angles P-C4'-P energy: -10.912
tors. eta vs tors. theta energy: -13.203
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -201.077736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.077736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.106362 (E_RNA)
where:
Base-Base interactions energy: -134.488
where: short stacking energy: -51.739
Base-Backbone interact. energy: 0.109
local terms energy: -66.727471
where:
bonds (distance) C4'-P energy: -10.765
bonds (distance) P-C4' energy: -14.289
flat angles C4'-P-C4' energy: -13.770
flat angles P-C4'-P energy: -11.567
tors. eta vs tors. theta energy: -16.336
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: 6, replica: 7
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -177.393121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.393121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.633943 (E_RNA)
where:
Base-Base interactions energy: -123.442
where: short stacking energy: -48.514
Base-Backbone interact. energy: 0.697
local terms energy: -55.244469
where:
bonds (distance) C4'-P energy: -8.368
bonds (distance) P-C4' energy: -11.205
flat angles C4'-P-C4' energy: -15.313
flat angles P-C4'-P energy: -8.629
tors. eta vs tors. theta energy: -11.729
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -170.808299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.808299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.495542 (E_RNA)
where:
Base-Base interactions energy: -118.697
where: short stacking energy: -43.103
Base-Backbone interact. energy: -0.635
local terms energy: -52.164384
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -7.810
flat angles C4'-P-C4' energy: -9.447
flat angles P-C4'-P energy: -7.687
tors. eta vs tors. theta energy: -9.813
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: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -52.747686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -52.747686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -70.366337 (E_RNA)
where:
Base-Base interactions energy: -39.091
where: short stacking energy: -5.036
Base-Backbone interact. energy: -1.255
local terms energy: -32.479097
where:
bonds (distance) C4'-P energy: -12.400
bonds (distance) P-C4' energy: -13.829
flat angles C4'-P-C4' energy: -15.392
flat angles P-C4'-P energy: 3.049
tors. eta vs tors. theta energy: 6.093
Dist. restrs. and SS energy: 17.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -234.624431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.624431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.726848 (E_RNA)
where:
Base-Base interactions energy: -155.358
where: short stacking energy: -68.058
Base-Backbone interact. energy: -0.474
local terms energy: -79.477134
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -16.830
flat angles C4'-P-C4' energy: -17.515
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -15.468
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -231.293480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.293480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.438654 (E_RNA)
where:
Base-Base interactions energy: -151.541
where: short stacking energy: -60.780
Base-Backbone interact. energy: -0.195
local terms energy: -79.709778
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -14.880
flat angles C4'-P-C4' energy: -14.687
flat angles P-C4'-P energy: -11.364
tors. eta vs tors. theta energy: -20.380
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -204.106309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.106309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.374020 (E_RNA)
where:
Base-Base interactions energy: -140.766
where: short stacking energy: -53.607
Base-Backbone interact. energy: -0.780
local terms energy: -62.828614
where:
bonds (distance) C4'-P energy: -11.500
bonds (distance) P-C4' energy: -17.902
flat angles C4'-P-C4' energy: -15.547
flat angles P-C4'-P energy: -5.846
tors. eta vs tors. theta energy: -12.034
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -197.996236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.996236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.110734 (E_RNA)
where:
Base-Base interactions energy: -131.148
where: short stacking energy: -55.489
Base-Backbone interact. energy: -0.712
local terms energy: -67.250527
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -11.534
flat angles P-C4'-P energy: -8.829
tors. eta vs tors. theta energy: -13.828
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: 5, replica: 1
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -196.084684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.084684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.462285 (E_RNA)
where:
Base-Base interactions energy: -129.132
where: short stacking energy: -50.041
Base-Backbone interact. energy: -0.350
local terms energy: -72.291740
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -17.748
flat angles C4'-P-C4' energy: -16.336
flat angles P-C4'-P energy: -8.930
tors. eta vs tors. theta energy: -11.871
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.311 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -192.223082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.223082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.591154 (E_RNA)
where:
Base-Base interactions energy: -125.612
where: short stacking energy: -46.223
Base-Backbone interact. energy: -0.735
local terms energy: -66.243682
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -17.619
flat angles C4'-P-C4' energy: -10.141
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -9.618
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -172.270382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.270382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.677506 (E_RNA)
where:
Base-Base interactions energy: -115.814
where: short stacking energy: -37.974
Base-Backbone interact. energy: -0.786
local terms energy: -58.078344
where:
bonds (distance) C4'-P energy: -8.005
bonds (distance) P-C4' energy: -14.688
flat angles C4'-P-C4' energy: -11.839
flat angles P-C4'-P energy: -9.223
tors. eta vs tors. theta energy: -14.323
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -67.459865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.459865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.548544 (E_RNA)
where:
Base-Base interactions energy: -41.281
where: short stacking energy: -13.070
Base-Backbone interact. energy: -0.721
local terms energy: -41.837552
where:
bonds (distance) C4'-P energy: -16.172
bonds (distance) P-C4' energy: -13.227
flat angles C4'-P-C4' energy: -7.507
flat angles P-C4'-P energy: -6.721
tors. eta vs tors. theta energy: 1.789
Dist. restrs. and SS energy: 16.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -241.479103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.479103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.672076 (E_RNA)
where:
Base-Base interactions energy: -158.488
where: short stacking energy: -70.244
Base-Backbone interact. energy: -0.285
local terms energy: -83.053952
where:
bonds (distance) C4'-P energy: -12.250
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -14.575
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: -19.814
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -231.203486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.203486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.370596 (E_RNA)
where:
Base-Base interactions energy: -145.435
where: short stacking energy: -63.739
Base-Backbone interact. energy: 0.292
local terms energy: -86.451701
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -19.111
flat angles P-C4'-P energy: -14.976
tors. eta vs tors. theta energy: -17.128
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -206.385672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.385672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.480537 (E_RNA)
where:
Base-Base interactions energy: -133.946
where: short stacking energy: -50.113
Base-Backbone interact. energy: -0.933
local terms energy: -71.601156
where:
bonds (distance) C4'-P energy: -15.437
bonds (distance) P-C4' energy: -14.689
flat angles C4'-P-C4' energy: -15.494
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -13.623
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: 6
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -197.160200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.160200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.545904 (E_RNA)
where:
Base-Base interactions energy: -124.497
where: short stacking energy: -50.762
Base-Backbone interact. energy: 0.145
local terms energy: -73.193910
where:
bonds (distance) C4'-P energy: -16.987
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -15.423
flat angles P-C4'-P energy: -9.576
tors. eta vs tors. theta energy: -14.318
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -198.921880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.142113 (E_RNA)
where:
Base-Base interactions energy: -128.036
where: short stacking energy: -45.696
Base-Backbone interact. energy: -0.487
local terms energy: -70.619907
where:
bonds (distance) C4'-P energy: -10.286
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -17.576
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -10.864
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -200.132006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.132006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.363015 (E_RNA)
where:
Base-Base interactions energy: -133.871
where: short stacking energy: -51.288
Base-Backbone interact. energy: -0.197
local terms energy: -70.254076
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -16.300
flat angles C4'-P-C4' energy: -17.057
flat angles P-C4'-P energy: -8.054
tors. eta vs tors. theta energy: -14.223
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.959 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -162.335330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.335330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.702383 (E_RNA)
where:
Base-Base interactions energy: -103.858
where: short stacking energy: -37.241
Base-Backbone interact. energy: -1.305
local terms energy: -58.538541
where:
bonds (distance) C4'-P energy: -16.037
bonds (distance) P-C4' energy: -10.696
flat angles C4'-P-C4' energy: -11.386
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -11.086
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -92.615810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.615810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.701614 (E_RNA)
where:
Base-Base interactions energy: -59.799
where: short stacking energy: -22.825
Base-Backbone interact. energy: 1.312
local terms energy: -46.130139
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -17.702
flat angles C4'-P-C4' energy: -6.677
flat angles P-C4'-P energy: -8.929
tors. eta vs tors. theta energy: 1.787
Dist. restrs. and SS energy: 11.086 (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: 2
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -245.109674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.109674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.205259 (E_RNA)
where:
Base-Base interactions energy: -167.901
where: short stacking energy: -72.120
Base-Backbone interact. energy: -0.410
local terms energy: -77.729923
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -15.700
flat angles P-C4'-P energy: -12.505
tors. eta vs tors. theta energy: -18.420
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -231.144882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.144882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.267708 (E_RNA)
where:
Base-Base interactions energy: -156.898
where: short stacking energy: -65.235
Base-Backbone interact. energy: -0.444
local terms energy: -74.660457
where:
bonds (distance) C4'-P energy: -17.978
bonds (distance) P-C4' energy: -14.088
flat angles C4'-P-C4' energy: -16.213
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -14.293
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -210.517715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.517715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.609663 (E_RNA)
where:
Base-Base interactions energy: -133.157
where: short stacking energy: -52.112
Base-Backbone interact. energy: -0.824
local terms energy: -76.628326
where:
bonds (distance) C4'-P energy: -17.053
bonds (distance) P-C4' energy: -16.013
flat angles C4'-P-C4' energy: -13.286
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -16.854
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -196.656437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.656437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.042812 (E_RNA)
where:
Base-Base interactions energy: -120.390
where: short stacking energy: -45.366
Base-Backbone interact. energy: 0.321
local terms energy: -76.973713
where:
bonds (distance) C4'-P energy: -17.866
bonds (distance) P-C4' energy: -12.407
flat angles C4'-P-C4' energy: -17.077
flat angles P-C4'-P energy: -13.199
tors. eta vs tors. theta energy: -16.425
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -207.783819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.783819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.873776 (E_RNA)
where:
Base-Base interactions energy: -140.861
where: short stacking energy: -55.061
Base-Backbone interact. energy: -0.386
local terms energy: -66.626705
where:
bonds (distance) C4'-P energy: -11.647
bonds (distance) P-C4' energy: -9.502
flat angles C4'-P-C4' energy: -18.944
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -14.246
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: 6, replica: 1
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -179.616309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.616309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.738888 (E_RNA)
where:
Base-Base interactions energy: -126.713
where: short stacking energy: -45.347
Base-Backbone interact. energy: -0.185
local terms energy: -54.939677
where:
bonds (distance) C4'-P energy: -12.684
bonds (distance) P-C4' energy: -12.097
flat angles C4'-P-C4' energy: -12.554
flat angles P-C4'-P energy: -8.204
tors. eta vs tors. theta energy: -9.401
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -193.787110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.787110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.815686 (E_RNA)
where:
Base-Base interactions energy: -128.232
where: short stacking energy: -45.540
Base-Backbone interact. energy: -0.928
local terms energy: -64.656220
where:
bonds (distance) C4'-P energy: -12.514
bonds (distance) P-C4' energy: -13.765
flat angles C4'-P-C4' energy: -16.037
flat angles P-C4'-P energy: -9.850
tors. eta vs tors. theta energy: -12.491
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: 8, replica: 4
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -92.796161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.796161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.091816 (E_RNA)
where:
Base-Base interactions energy: -54.631
where: short stacking energy: -21.322
Base-Backbone interact. energy: -0.162
local terms energy: -50.065396
where:
bonds (distance) C4'-P energy: -14.653
bonds (distance) P-C4' energy: -13.876
flat angles C4'-P-C4' energy: -11.704
flat angles P-C4'-P energy: -8.044
tors. eta vs tors. theta energy: -1.788
Dist. restrs. and SS energy: 11.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -222.970143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.970143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.548856 (E_RNA)
where:
Base-Base interactions energy: -143.520
where: short stacking energy: -58.515
Base-Backbone interact. energy: -0.491
local terms energy: -79.537242
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -15.853
flat angles P-C4'-P energy: -11.002
tors. eta vs tors. theta energy: -17.369
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -232.311326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.311326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.110858 (E_RNA)
where:
Base-Base interactions energy: -147.279
where: short stacking energy: -63.787
Base-Backbone interact. energy: -0.526
local terms energy: -85.306006
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -20.259
flat angles C4'-P-C4' energy: -16.321
flat angles P-C4'-P energy: -11.725
tors. eta vs tors. theta energy: -20.076
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -205.264168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.264168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.686703 (E_RNA)
where:
Base-Base interactions energy: -135.855
where: short stacking energy: -57.258
Base-Backbone interact. energy: -1.055
local terms energy: -68.776800
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -15.035
flat angles C4'-P-C4' energy: -18.606
flat angles P-C4'-P energy: -4.964
tors. eta vs tors. theta energy: -17.458
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: 4, replica: 3
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -205.890218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.890218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.055655 (E_RNA)
where:
Base-Base interactions energy: -138.220
where: short stacking energy: -61.242
Base-Backbone interact. energy: -0.933
local terms energy: -66.902784
where:
bonds (distance) C4'-P energy: -15.135
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -14.137
flat angles P-C4'-P energy: -6.848
tors. eta vs tors. theta energy: -14.626
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -209.991762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.086179 (E_RNA)
where:
Base-Base interactions energy: -142.074
where: short stacking energy: -53.444
Base-Backbone interact. energy: 0.497
local terms energy: -68.509473
where:
bonds (distance) C4'-P energy: -15.100
bonds (distance) P-C4' energy: -9.324
flat angles C4'-P-C4' energy: -19.846
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -9.891
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -184.596508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.596508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.004099 (E_RNA)
where:
Base-Base interactions energy: -116.107
where: short stacking energy: -44.145
Base-Backbone interact. energy: -1.668
local terms energy: -67.229428
where:
bonds (distance) C4'-P energy: -15.738
bonds (distance) P-C4' energy: -15.048
flat angles C4'-P-C4' energy: -17.176
flat angles P-C4'-P energy: -9.488
tors. eta vs tors. theta energy: -9.779
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: 7, replica: 8
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -178.170533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.170533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.764379 (E_RNA)
where:
Base-Base interactions energy: -123.087
where: short stacking energy: -52.565
Base-Backbone interact. energy: -0.237
local terms energy: -59.180037
where:
bonds (distance) C4'-P energy: -14.202
bonds (distance) P-C4' energy: -17.066
flat angles C4'-P-C4' energy: -11.199
flat angles P-C4'-P energy: -3.199
tors. eta vs tors. theta energy: -13.515
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.740 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -99.894323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.894323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.875414 (E_RNA)
where:
Base-Base interactions energy: -63.236
where: short stacking energy: -26.936
Base-Backbone interact. energy: -0.316
local terms energy: -44.059982
where:
bonds (distance) C4'-P energy: -14.317
bonds (distance) P-C4' energy: -16.518
flat angles C4'-P-C4' energy: -9.378
flat angles P-C4'-P energy: -7.590
tors. eta vs tors. theta energy: 3.742
Dist. restrs. and SS energy: 6.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -230.910128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.910128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.487464 (E_RNA)
where:
Base-Base interactions energy: -149.186
where: short stacking energy: -69.857
Base-Backbone interact. energy: -0.641
local terms energy: -82.414376
where:
bonds (distance) C4'-P energy: -16.012
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -19.812
flat angles P-C4'-P energy: -13.749
tors. eta vs tors. theta energy: -14.958
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -205.476364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.476364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.060675 (E_RNA)
where:
Base-Base interactions energy: -139.034
where: short stacking energy: -57.438
Base-Backbone interact. energy: 0.513
local terms energy: -67.539943
where:
bonds (distance) C4'-P energy: -14.020
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -13.664
flat angles P-C4'-P energy: -8.650
tors. eta vs tors. theta energy: -15.264
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -238.476366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.476366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.638023 (E_RNA)
where:
Base-Base interactions energy: -158.167
where: short stacking energy: -63.800
Base-Backbone interact. energy: -0.166
local terms energy: -81.971293
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -15.767
flat angles C4'-P-C4' energy: -15.911
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -21.596
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -199.887088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.887088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.550282 (E_RNA)
where:
Base-Base interactions energy: -138.852
where: short stacking energy: -53.241
Base-Backbone interact. energy: -0.758
local terms energy: -60.939857
where:
bonds (distance) C4'-P energy: -16.102
bonds (distance) P-C4' energy: -9.711
flat angles C4'-P-C4' energy: -11.684
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -11.537
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: 7
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -191.021558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.021558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.163954 (E_RNA)
where:
Base-Base interactions energy: -126.563
where: short stacking energy: -57.021
Base-Backbone interact. energy: 0.081
local terms energy: -65.864322
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -19.651
flat angles C4'-P-C4' energy: -8.712
flat angles P-C4'-P energy: -6.367
tors. eta vs tors. theta energy: -15.078
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -188.596779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.596779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.192150 (E_RNA)
where:
Base-Base interactions energy: -118.352
where: short stacking energy: -38.148
Base-Backbone interact. energy: -0.734
local terms energy: -70.106100
where:
bonds (distance) C4'-P energy: -11.781
bonds (distance) P-C4' energy: -18.302
flat angles C4'-P-C4' energy: -14.965
flat angles P-C4'-P energy: -12.803
tors. eta vs tors. theta energy: -12.254
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -171.058019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.058019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.726733 (E_RNA)
where:
Base-Base interactions energy: -110.567
where: short stacking energy: -41.726
Base-Backbone interact. energy: -0.768
local terms energy: -63.846057
where:
bonds (distance) C4'-P energy: -7.529
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -14.777
flat angles P-C4'-P energy: -12.674
tors. eta vs tors. theta energy: -12.710
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.454 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -99.899534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.899534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.076169 (E_RNA)
where:
Base-Base interactions energy: -61.319
where: short stacking energy: -27.427
Base-Backbone interact. energy: -0.626
local terms energy: -43.131568
where:
bonds (distance) C4'-P energy: -16.082
bonds (distance) P-C4' energy: -14.216
flat angles C4'-P-C4' energy: -7.065
flat angles P-C4'-P energy: -3.261
tors. eta vs tors. theta energy: -2.507
Dist. restrs. and SS energy: 5.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -213.074980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.074980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.871147 (E_RNA)
where:
Base-Base interactions energy: -137.544
where: short stacking energy: -53.919
Base-Backbone interact. energy: 0.764
local terms energy: -77.364593
where:
bonds (distance) C4'-P energy: -14.604
bonds (distance) P-C4' energy: -18.386
flat angles C4'-P-C4' energy: -15.063
flat angles P-C4'-P energy: -14.982
tors. eta vs tors. theta energy: -14.329
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -229.969855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.969855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.547278 (E_RNA)
where:
Base-Base interactions energy: -149.615
where: short stacking energy: -64.942
Base-Backbone interact. energy: -0.503
local terms energy: -80.429865
where:
bonds (distance) C4'-P energy: -16.554
bonds (distance) P-C4' energy: -18.486
flat angles C4'-P-C4' energy: -18.159
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -15.661
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: 3, replica: 2
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -246.666378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.666378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.330631 (E_RNA)
where:
Base-Base interactions energy: -158.742
where: short stacking energy: -70.868
Base-Backbone interact. energy: -0.355
local terms energy: -88.652882
where:
bonds (distance) C4'-P energy: -15.411
bonds (distance) P-C4' energy: -19.911
flat angles C4'-P-C4' energy: -15.809
flat angles P-C4'-P energy: -15.081
tors. eta vs tors. theta energy: -22.441
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -194.110158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.110158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.481004 (E_RNA)
where:
Base-Base interactions energy: -122.225
where: short stacking energy: -48.328
Base-Backbone interact. energy: -0.774
local terms energy: -71.481880
where:
bonds (distance) C4'-P energy: -15.640
bonds (distance) P-C4' energy: -15.777
flat angles C4'-P-C4' energy: -16.859
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -10.629
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -189.607494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.607494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.672673 (E_RNA)
where:
Base-Base interactions energy: -127.698
where: short stacking energy: -48.906
Base-Backbone interact. energy: -0.822
local terms energy: -61.517586
where:
bonds (distance) C4'-P energy: -11.260
bonds (distance) P-C4' energy: -13.504
flat angles C4'-P-C4' energy: -16.525
flat angles P-C4'-P energy: -8.433
tors. eta vs tors. theta energy: -11.795
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -201.516167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.516167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.768877 (E_RNA)
where:
Base-Base interactions energy: -138.699
where: short stacking energy: -51.146
Base-Backbone interact. energy: -0.622
local terms energy: -62.447124
where:
bonds (distance) C4'-P energy: -9.681
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -14.330
flat angles P-C4'-P energy: -10.395
tors. eta vs tors. theta energy: -13.305
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: 7, replica: 8
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -174.126496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.126496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.294308 (E_RNA)
where:
Base-Base interactions energy: -126.874
where: short stacking energy: -41.572
Base-Backbone interact. energy: -0.718
local terms energy: -46.780513
where:
bonds (distance) C4'-P energy: -4.088
bonds (distance) P-C4' energy: -16.433
flat angles C4'-P-C4' energy: -13.227
flat angles P-C4'-P energy: -5.518
tors. eta vs tors. theta energy: -7.514
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -96.009374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.009374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.474339 (E_RNA)
where:
Base-Base interactions energy: -61.080
where: short stacking energy: -21.718
Base-Backbone interact. energy: 0.482
local terms energy: -46.749617
where:
bonds (distance) C4'-P energy: -11.872
bonds (distance) P-C4' energy: -7.270
flat angles C4'-P-C4' energy: -12.813
flat angles P-C4'-P energy: -11.928
tors. eta vs tors. theta energy: -2.867
Dist. restrs. and SS energy: 8.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -217.478375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.478375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.080547 (E_RNA)
where:
Base-Base interactions energy: -139.350
where: short stacking energy: -52.393
Base-Backbone interact. energy: -1.186
local terms energy: -77.545357
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -16.015
flat angles P-C4'-P energy: -9.642
tors. eta vs tors. theta energy: -13.603
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -242.403075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.403075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.658650 (E_RNA)
where:
Base-Base interactions energy: -156.803
where: short stacking energy: -75.169
Base-Backbone interact. energy: -0.345
local terms energy: -85.705595
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -19.322
flat angles C4'-P-C4' energy: -17.343
flat angles P-C4'-P energy: -13.447
tors. eta vs tors. theta energy: -22.831
Dist. restrs. and SS energy: 0.256 (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: 305
Temperature: 1.028571
Total energy: -227.399663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.399663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.604926 (E_RNA)
where:
Base-Base interactions energy: -153.245
where: short stacking energy: -67.108
Base-Backbone interact. energy: -0.521
local terms energy: -73.839197
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -16.462
flat angles C4'-P-C4' energy: -18.972
flat angles P-C4'-P energy: -9.305
tors. eta vs tors. theta energy: -16.397
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: 1
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -200.742991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.742991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.961405 (E_RNA)
where:
Base-Base interactions energy: -136.133
where: short stacking energy: -55.142
Base-Backbone interact. energy: 0.941
local terms energy: -66.784004
where:
bonds (distance) C4'-P energy: -13.499
bonds (distance) P-C4' energy: -15.819
flat angles C4'-P-C4' energy: -13.657
flat angles P-C4'-P energy: -8.928
tors. eta vs tors. theta energy: -14.881
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -180.049194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.049194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.153777 (E_RNA)
where:
Base-Base interactions energy: -132.132
where: short stacking energy: -45.610
Base-Backbone interact. energy: 0.687
local terms energy: -48.708217
where:
bonds (distance) C4'-P energy: -10.519
bonds (distance) P-C4' energy: -9.631
flat angles C4'-P-C4' energy: -14.809
flat angles P-C4'-P energy: -6.824
tors. eta vs tors. theta energy: -6.926
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: 8
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -178.851528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.851528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.862409 (E_RNA)
where:
Base-Base interactions energy: -118.521
where: short stacking energy: -49.101
Base-Backbone interact. energy: 0.537
local terms energy: -62.517403
where:
bonds (distance) C4'-P energy: -14.732
bonds (distance) P-C4' energy: -11.158
flat angles C4'-P-C4' energy: -13.030
flat angles P-C4'-P energy: -11.381
tors. eta vs tors. theta energy: -12.217
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -192.102146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.102146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.254736 (E_RNA)
where:
Base-Base interactions energy: -134.983
where: short stacking energy: -54.061
Base-Backbone interact. energy: 0.067
local terms energy: -58.338249
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -7.959
flat angles C4'-P-C4' energy: -15.613
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: -13.612
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -103.253040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.253040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.839772 (E_RNA)
where:
Base-Base interactions energy: -68.486
where: short stacking energy: -21.849
Base-Backbone interact. energy: -0.350
local terms energy: -45.003870
where:
bonds (distance) C4'-P energy: -14.815
bonds (distance) P-C4' energy: -12.551
flat angles C4'-P-C4' energy: -7.481
flat angles P-C4'-P energy: -5.037
tors. eta vs tors. theta energy: -5.120
Dist. restrs. and SS energy: 10.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -252.276434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.276434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.523581 (E_RNA)
where:
Base-Base interactions energy: -165.926
where: short stacking energy: -79.332
Base-Backbone interact. energy: -0.365
local terms energy: -86.730607
where:
bonds (distance) C4'-P energy: -18.791
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -15.672
flat angles P-C4'-P energy: -11.499
tors. eta vs tors. theta energy: -21.672
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -223.091120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.091120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.214202 (E_RNA)
where:
Base-Base interactions energy: -143.999
where: short stacking energy: -53.302
Base-Backbone interact. energy: -1.097
local terms energy: -78.121803
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -20.188
flat angles C4'-P-C4' energy: -15.271
flat angles P-C4'-P energy: -14.499
tors. eta vs tors. theta energy: -14.073
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -201.207219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.207219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.835410 (E_RNA)
where:
Base-Base interactions energy: -131.793
where: short stacking energy: -50.737
Base-Backbone interact. energy: -0.410
local terms energy: -69.633074
where:
bonds (distance) C4'-P energy: -13.618
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -16.770
flat angles P-C4'-P energy: -6.556
tors. eta vs tors. theta energy: -14.838
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: 4, replica: 5
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -214.023843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.023843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.356782 (E_RNA)
where:
Base-Base interactions energy: -135.470
where: short stacking energy: -55.878
Base-Backbone interact. energy: -0.679
local terms energy: -78.207918
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -13.187
flat angles C4'-P-C4' energy: -17.730
flat angles P-C4'-P energy: -11.122
tors. eta vs tors. theta energy: -20.174
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: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -175.173960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.173960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.190829 (E_RNA)
where:
Base-Base interactions energy: -112.813
where: short stacking energy: -37.741
Base-Backbone interact. energy: -0.711
local terms energy: -62.666800
where:
bonds (distance) C4'-P energy: -13.027
bonds (distance) P-C4' energy: -12.523
flat angles C4'-P-C4' energy: -10.655
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -11.010
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: 6, replica: 3
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -182.521316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.521316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.312090 (E_RNA)
where:
Base-Base interactions energy: -110.828
where: short stacking energy: -42.744
Base-Backbone interact. energy: -0.743
local terms energy: -71.740917
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -20.264
flat angles C4'-P-C4' energy: -12.061
flat angles P-C4'-P energy: -13.583
tors. eta vs tors. theta energy: -9.809
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: 7, replica: 7
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -202.998368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.998368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.062774 (E_RNA)
where:
Base-Base interactions energy: -136.772
where: short stacking energy: -58.853
Base-Backbone interact. energy: -0.510
local terms energy: -67.781115
where:
bonds (distance) C4'-P energy: -12.589
bonds (distance) P-C4' energy: -18.090
flat angles C4'-P-C4' energy: -17.674
flat angles P-C4'-P energy: -5.200
tors. eta vs tors. theta energy: -14.228
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -108.243434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.243434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.448668 (E_RNA)
where:
Base-Base interactions energy: -63.508
where: short stacking energy: -19.811
Base-Backbone interact. energy: 2.057
local terms energy: -55.429185
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -14.708
flat angles C4'-P-C4' energy: -13.112
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: 0.210
Dist. restrs. and SS energy: 8.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -244.554090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.554090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.808073 (E_RNA)
where:
Base-Base interactions energy: -156.352
where: short stacking energy: -69.391
Base-Backbone interact. energy: -0.421
local terms energy: -88.140556
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -16.069
flat angles P-C4'-P energy: -15.014
tors. eta vs tors. theta energy: -22.413
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -220.283457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.283457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.825305 (E_RNA)
where:
Base-Base interactions energy: -140.337
where: short stacking energy: -54.228
Base-Backbone interact. energy: -1.578
local terms energy: -78.909573
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -18.000
flat angles P-C4'-P energy: -11.527
tors. eta vs tors. theta energy: -14.461
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: 3, replica: 1
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -214.263499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.263499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.462481 (E_RNA)
where:
Base-Base interactions energy: -135.910
where: short stacking energy: -55.248
Base-Backbone interact. energy: 0.055
local terms energy: -78.981271
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -19.253
flat angles C4'-P-C4' energy: -16.388
flat angles P-C4'-P energy: -12.175
tors. eta vs tors. theta energy: -13.302
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -228.324335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.324335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.056992 (E_RNA)
where:
Base-Base interactions energy: -144.395
where: short stacking energy: -59.357
Base-Backbone interact. energy: -0.765
local terms energy: -83.897482
where:
bonds (distance) C4'-P energy: -18.160
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -18.849
flat angles P-C4'-P energy: -9.614
tors. eta vs tors. theta energy: -19.922
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -161.300256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.300256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.344309 (E_RNA)
where:
Base-Base interactions energy: -105.320
where: short stacking energy: -34.216
Base-Backbone interact. energy: -1.142
local terms energy: -56.881903
where:
bonds (distance) C4'-P energy: -14.612
bonds (distance) P-C4' energy: -14.344
flat angles C4'-P-C4' energy: -7.897
flat angles P-C4'-P energy: -9.035
tors. eta vs tors. theta energy: -10.994
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -195.748294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.748294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.320913 (E_RNA)
where:
Base-Base interactions energy: -126.855
where: short stacking energy: -50.484
Base-Backbone interact. energy: 0.431
local terms energy: -70.171527
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -10.332
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -13.059
Dist. restrs. and SS energy: 0.573 (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: 307
Temperature: 1.285714
Total energy: -164.382271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.382271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.977149 (E_RNA)
where:
Base-Base interactions energy: -106.083
where: short stacking energy: -27.540
Base-Backbone interact. energy: 0.003
local terms energy: -58.896917
where:
bonds (distance) C4'-P energy: -10.697
bonds (distance) P-C4' energy: -14.257
flat angles C4'-P-C4' energy: -12.322
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -10.838
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -136.686237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.686237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.669666 (E_RNA)
where:
Base-Base interactions energy: -89.463
where: short stacking energy: -37.442
Base-Backbone interact. energy: 1.501
local terms energy: -55.707859
where:
bonds (distance) C4'-P energy: -9.267
bonds (distance) P-C4' energy: -19.489
flat angles C4'-P-C4' energy: -13.651
flat angles P-C4'-P energy: -4.431
tors. eta vs tors. theta energy: -8.869
Dist. restrs. and SS energy: 6.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -245.474169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.474169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.522796 (E_RNA)
where:
Base-Base interactions energy: -161.458
where: short stacking energy: -71.155
Base-Backbone interact. energy: -0.354
local terms energy: -83.860657
where:
bonds (distance) C4'-P energy: -15.325
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -18.300
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -22.158
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -214.673419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.673419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.035599 (E_RNA)
where:
Base-Base interactions energy: -134.871
where: short stacking energy: -46.788
Base-Backbone interact. energy: -1.288
local terms energy: -78.876592
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -18.837
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -14.338
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: 5
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -224.194747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.194747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.349506 (E_RNA)
where:
Base-Base interactions energy: -151.830
where: short stacking energy: -67.282
Base-Backbone interact. energy: -0.615
local terms energy: -72.499582
where:
bonds (distance) C4'-P energy: -16.086
bonds (distance) P-C4' energy: -14.724
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -8.985
tors. eta vs tors. theta energy: -17.210
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -189.227288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.227288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.030618 (E_RNA)
where:
Base-Base interactions energy: -125.101
where: short stacking energy: -49.759
Base-Backbone interact. energy: -0.340
local terms energy: -64.589563
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -15.442
flat angles P-C4'-P energy: -6.905
tors. eta vs tors. theta energy: -11.754
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: 5, replica: 7
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -183.578853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.578853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.960609 (E_RNA)
where:
Base-Base interactions energy: -125.155
where: short stacking energy: -48.502
Base-Backbone interact. energy: 0.342
local terms energy: -59.148087
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -14.373
flat angles C4'-P-C4' energy: -13.763
flat angles P-C4'-P energy: -5.199
tors. eta vs tors. theta energy: -9.835
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -175.631001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.631001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.244962 (E_RNA)
where:
Base-Base interactions energy: -114.921
where: short stacking energy: -43.206
Base-Backbone interact. energy: 0.619
local terms energy: -61.943187
where:
bonds (distance) C4'-P energy: -13.031
bonds (distance) P-C4' energy: -14.548
flat angles C4'-P-C4' energy: -15.199
flat angles P-C4'-P energy: -9.463
tors. eta vs tors. theta energy: -9.703
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -172.042528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.042528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.844047 (E_RNA)
where:
Base-Base interactions energy: -115.330
where: short stacking energy: -37.263
Base-Backbone interact. energy: -1.050
local terms energy: -57.464064
where:
bonds (distance) C4'-P energy: -11.739
bonds (distance) P-C4' energy: -15.463
flat angles C4'-P-C4' energy: -10.765
flat angles P-C4'-P energy: -10.173
tors. eta vs tors. theta energy: -9.325
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -131.368622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.368622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.673220 (E_RNA)
where:
Base-Base interactions energy: -82.115
where: short stacking energy: -28.963
Base-Backbone interact. energy: 1.554
local terms energy: -55.111810
where:
bonds (distance) C4'-P energy: -15.478
bonds (distance) P-C4' energy: -11.176
flat angles C4'-P-C4' energy: -9.267
flat angles P-C4'-P energy: -6.322
tors. eta vs tors. theta energy: -12.870
Dist. restrs. and SS energy: 4.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -250.255406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.255406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.343614 (E_RNA)
where:
Base-Base interactions energy: -159.522
where: short stacking energy: -71.092
Base-Backbone interact. energy: -0.358
local terms energy: -91.572135
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -20.648
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -14.781
tors. eta vs tors. theta energy: -22.842
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -237.593567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.593567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.676215 (E_RNA)
where:
Base-Base interactions energy: -156.392
where: short stacking energy: -61.268
Base-Backbone interact. energy: -0.659
local terms energy: -80.625838
where:
bonds (distance) C4'-P energy: -17.131
bonds (distance) P-C4' energy: -16.899
flat angles C4'-P-C4' energy: -17.480
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -17.819
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: 309
Temperature: 1.028571
Total energy: -208.632105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.632105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.789593 (E_RNA)
where:
Base-Base interactions energy: -143.937
where: short stacking energy: -49.360
Base-Backbone interact. energy: -0.767
local terms energy: -64.085534
where:
bonds (distance) C4'-P energy: -15.891
bonds (distance) P-C4' energy: -12.814
flat angles C4'-P-C4' energy: -12.650
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -11.107
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: 7
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -178.737752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.737752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.252451 (E_RNA)
where:
Base-Base interactions energy: -122.064
where: short stacking energy: -40.664
Base-Backbone interact. energy: -0.153
local terms energy: -57.853331
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -12.141
flat angles C4'-P-C4' energy: -15.253
flat angles P-C4'-P energy: -7.018
tors. eta vs tors. theta energy: -8.373
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -161.465707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.465707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.695737 (E_RNA)
where:
Base-Base interactions energy: -106.862
where: short stacking energy: -36.081
Base-Backbone interact. energy: -0.407
local terms energy: -58.429606
where:
bonds (distance) C4'-P energy: -12.638
bonds (distance) P-C4' energy: -16.100
flat angles C4'-P-C4' energy: -10.395
flat angles P-C4'-P energy: -11.386
tors. eta vs tors. theta energy: -7.911
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -181.798007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.798007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.755605 (E_RNA)
where:
Base-Base interactions energy: -122.940
where: short stacking energy: -50.842
Base-Backbone interact. energy: -0.588
local terms energy: -59.227350
where:
bonds (distance) C4'-P energy: -12.886
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -15.345
flat angles P-C4'-P energy: -4.389
tors. eta vs tors. theta energy: -10.040
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -176.239360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.239360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.600554 (E_RNA)
where:
Base-Base interactions energy: -122.390
where: short stacking energy: -43.363
Base-Backbone interact. energy: -0.213
local terms energy: -53.997720
where:
bonds (distance) C4'-P energy: -12.542
bonds (distance) P-C4' energy: -10.271
flat angles C4'-P-C4' energy: -14.715
flat angles P-C4'-P energy: -8.934
tors. eta vs tors. theta energy: -7.536
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -135.504346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.504346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.558090 (E_RNA)
where:
Base-Base interactions energy: -78.537
where: short stacking energy: -25.822
Base-Backbone interact. energy: -0.571
local terms energy: -61.655139
where:
bonds (distance) C4'-P energy: -12.723
bonds (distance) P-C4' energy: -19.084
flat angles C4'-P-C4' energy: -14.994
flat angles P-C4'-P energy: -10.799
tors. eta vs tors. theta energy: -4.055
Dist. restrs. and SS energy: 5.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -245.404347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.404347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.823095 (E_RNA)
where:
Base-Base interactions energy: -156.900
where: short stacking energy: -68.870
Base-Backbone interact. energy: -0.150
local terms energy: -88.772506
where:
bonds (distance) C4'-P energy: -17.784
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -19.490
flat angles P-C4'-P energy: -12.238
tors. eta vs tors. theta energy: -18.387
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -235.435825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.435825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.653792 (E_RNA)
where:
Base-Base interactions energy: -154.825
where: short stacking energy: -68.161
Base-Backbone interact. energy: -0.447
local terms energy: -80.381782
where:
bonds (distance) C4'-P energy: -16.673
bonds (distance) P-C4' energy: -16.888
flat angles C4'-P-C4' energy: -16.862
flat angles P-C4'-P energy: -13.340
tors. eta vs tors. theta energy: -16.618
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -197.455599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.455599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.689153 (E_RNA)
where:
Base-Base interactions energy: -128.509
where: short stacking energy: -47.562
Base-Backbone interact. energy: -0.015
local terms energy: -69.165937
where:
bonds (distance) C4'-P energy: -13.509
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -15.439
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -10.928
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -188.212971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.212971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.310746 (E_RNA)
where:
Base-Base interactions energy: -129.267
where: short stacking energy: -53.825
Base-Backbone interact. energy: -0.287
local terms energy: -58.756294
where:
bonds (distance) C4'-P energy: -5.360
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -16.346
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -10.125
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -196.680102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.680102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.482683 (E_RNA)
where:
Base-Base interactions energy: -135.317
where: short stacking energy: -59.366
Base-Backbone interact. energy: -0.433
local terms energy: -61.732089
where:
bonds (distance) C4'-P energy: -14.408
bonds (distance) P-C4' energy: -11.146
flat angles C4'-P-C4' energy: -12.251
flat angles P-C4'-P energy: -8.622
tors. eta vs tors. theta energy: -15.305
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: 6, replica: 1
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -162.522573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.522573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.900750 (E_RNA)
where:
Base-Base interactions energy: -99.900
where: short stacking energy: -30.420
Base-Backbone interact. energy: -0.631
local terms energy: -63.369648
where:
bonds (distance) C4'-P energy: -15.979
bonds (distance) P-C4' energy: -19.826
flat angles C4'-P-C4' energy: -10.543
flat angles P-C4'-P energy: -6.349
tors. eta vs tors. theta energy: -10.672
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -136.059276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.059276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.654053 (E_RNA)
where:
Base-Base interactions energy: -107.541
where: short stacking energy: -42.472
Base-Backbone interact. energy: 2.832
local terms energy: -38.052128
where:
bonds (distance) C4'-P energy: -6.896
bonds (distance) P-C4' energy: -12.757
flat angles C4'-P-C4' energy: -6.086
flat angles P-C4'-P energy: -4.543
tors. eta vs tors. theta energy: -7.770
Dist. restrs. and SS energy: 5.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -166.767269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.767269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.875369 (E_RNA)
where:
Base-Base interactions energy: -114.867
where: short stacking energy: -46.023
Base-Backbone interact. energy: -0.753
local terms energy: -55.254956
where:
bonds (distance) C4'-P energy: -10.569
bonds (distance) P-C4' energy: -5.644
flat angles C4'-P-C4' energy: -17.111
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -12.522
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -246.124591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.124591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.161308 (E_RNA)
where:
Base-Base interactions energy: -160.475
where: short stacking energy: -71.635
Base-Backbone interact. energy: -0.128
local terms energy: -85.558608
where:
bonds (distance) C4'-P energy: -15.903
bonds (distance) P-C4' energy: -19.161
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -11.418
tors. eta vs tors. theta energy: -22.781
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -232.289199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.289199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.319267 (E_RNA)
where:
Base-Base interactions energy: -155.948
where: short stacking energy: -67.359
Base-Backbone interact. energy: -0.568
local terms energy: -75.803379
where:
bonds (distance) C4'-P energy: -13.607
bonds (distance) P-C4' energy: -14.321
flat angles C4'-P-C4' energy: -16.146
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -18.914
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: 6
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -220.812343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.812343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.897476 (E_RNA)
where:
Base-Base interactions energy: -147.511
where: short stacking energy: -62.255
Base-Backbone interact. energy: -0.972
local terms energy: -72.414826
where:
bonds (distance) C4'-P energy: -15.228
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -16.009
flat angles P-C4'-P energy: -7.067
tors. eta vs tors. theta energy: -13.505
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: 3
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -194.744807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.744807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.001056 (E_RNA)
where:
Base-Base interactions energy: -131.383
where: short stacking energy: -46.773
Base-Backbone interact. energy: -0.147
local terms energy: -63.470850
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -9.162
flat angles P-C4'-P energy: -8.085
tors. eta vs tors. theta energy: -13.088
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: 7
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -194.896707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.896707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.932875 (E_RNA)
where:
Base-Base interactions energy: -125.151
where: short stacking energy: -48.387
Base-Backbone interact. energy: -0.338
local terms energy: -70.443889
where:
bonds (distance) C4'-P energy: -14.477
bonds (distance) P-C4' energy: -18.236
flat angles C4'-P-C4' energy: -15.810
flat angles P-C4'-P energy: -11.195
tors. eta vs tors. theta energy: -10.726
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: 6, replica: 1
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -165.918148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.918148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.972189 (E_RNA)
where:
Base-Base interactions energy: -106.271
where: short stacking energy: -36.382
Base-Backbone interact. energy: -0.626
local terms energy: -60.075239
where:
bonds (distance) C4'-P energy: -13.932
bonds (distance) P-C4' energy: -15.714
flat angles C4'-P-C4' energy: -14.646
flat angles P-C4'-P energy: -5.198
tors. eta vs tors. theta energy: -10.585
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: 7, replica: 4
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -157.374942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.374942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.424780 (E_RNA)
where:
Base-Base interactions energy: -103.545
where: short stacking energy: -41.206
Base-Backbone interact. energy: -0.528
local terms energy: -60.351971
where:
bonds (distance) C4'-P energy: -16.619
bonds (distance) P-C4' energy: -15.876
flat angles C4'-P-C4' energy: -16.690
flat angles P-C4'-P energy: -3.478
tors. eta vs tors. theta energy: -7.688
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: 8, replica: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -161.497545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.497545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.028045 (E_RNA)
where:
Base-Base interactions energy: -106.212
where: short stacking energy: -35.040
Base-Backbone interact. energy: -0.606
local terms energy: -55.209767
where:
bonds (distance) C4'-P energy: -13.180
bonds (distance) P-C4' energy: -10.948
flat angles C4'-P-C4' energy: -13.610
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -6.606
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -235.122671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.122671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.122671 (E_RNA)
where:
Base-Base interactions energy: -157.869
where: short stacking energy: -68.057
Base-Backbone interact. energy: 0.274
local terms energy: -77.527760
where:
bonds (distance) C4'-P energy: -13.023
bonds (distance) P-C4' energy: -16.987
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -12.023
tors. eta vs tors. theta energy: -19.203
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -243.353567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.353567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.399210 (E_RNA)
where:
Base-Base interactions energy: -160.155
where: short stacking energy: -68.669
Base-Backbone interact. energy: -0.308
local terms energy: -82.936024
where:
bonds (distance) C4'-P energy: -13.027
bonds (distance) P-C4' energy: -14.914
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -12.260
tors. eta vs tors. theta energy: -22.458
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: 3, replica: 6
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -202.219868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.219868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.266230 (E_RNA)
where:
Base-Base interactions energy: -131.575
where: short stacking energy: -45.907
Base-Backbone interact. energy: -0.732
local terms energy: -69.959334
where:
bonds (distance) C4'-P energy: -14.656
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -18.085
flat angles P-C4'-P energy: -9.447
tors. eta vs tors. theta energy: -8.670
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -180.569151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.959880 (E_RNA)
where:
Base-Base interactions energy: -115.951
where: short stacking energy: -43.707
Base-Backbone interact. energy: -0.566
local terms energy: -65.207961
where:
bonds (distance) C4'-P energy: -12.017
bonds (distance) P-C4' energy: -17.832
flat angles C4'-P-C4' energy: -13.308
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -8.174
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -188.482316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.482316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.163304 (E_RNA)
where:
Base-Base interactions energy: -132.750
where: short stacking energy: -43.154
Base-Backbone interact. energy: -1.286
local terms energy: -55.127842
where:
bonds (distance) C4'-P energy: -14.330
bonds (distance) P-C4' energy: -12.397
flat angles C4'-P-C4' energy: -7.975
flat angles P-C4'-P energy: -4.357
tors. eta vs tors. theta energy: -16.068
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -177.015433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.015433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.481767 (E_RNA)
where:
Base-Base interactions energy: -126.872
where: short stacking energy: -42.626
Base-Backbone interact. energy: 1.900
local terms energy: -52.510038
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -5.646
flat angles P-C4'-P energy: -8.631
tors. eta vs tors. theta energy: -6.215
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -149.323870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.323870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.684649 (E_RNA)
where:
Base-Base interactions energy: -90.353
where: short stacking energy: -30.268
Base-Backbone interact. energy: -0.700
local terms energy: -59.631630
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -14.339
flat angles C4'-P-C4' energy: -13.233
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -3.241
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: 8, replica: 4
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -110.003083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.003083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.960629 (E_RNA)
where:
Base-Base interactions energy: -63.461
where: short stacking energy: -24.957
Base-Backbone interact. energy: -0.343
local terms energy: -53.156203
where:
bonds (distance) C4'-P energy: -15.031
bonds (distance) P-C4' energy: -12.280
flat angles C4'-P-C4' energy: -15.001
flat angles P-C4'-P energy: -6.816
tors. eta vs tors. theta energy: -4.029
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: 1, replica: 5
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -228.738429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.738429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.822680 (E_RNA)
where:
Base-Base interactions energy: -150.510
where: short stacking energy: -60.306
Base-Backbone interact. energy: -0.305
local terms energy: -78.007843
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -15.097
flat angles C4'-P-C4' energy: -16.797
flat angles P-C4'-P energy: -11.826
tors. eta vs tors. theta energy: -15.992
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -216.595367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.595367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.045087 (E_RNA)
where:
Base-Base interactions energy: -141.863
where: short stacking energy: -61.864
Base-Backbone interact. energy: -0.770
local terms energy: -74.412222
where:
bonds (distance) C4'-P energy: -13.850
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -17.941
flat angles P-C4'-P energy: -6.807
tors. eta vs tors. theta energy: -15.008
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -237.512736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.512736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.559340 (E_RNA)
where:
Base-Base interactions energy: -153.063
where: short stacking energy: -64.965
Base-Backbone interact. energy: -0.302
local terms energy: -84.194182
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -19.509
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -21.252
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: 4, replica: 1
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -199.332144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.332144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.553607 (E_RNA)
where:
Base-Base interactions energy: -131.291
where: short stacking energy: -48.090
Base-Backbone interact. energy: -0.587
local terms energy: -70.949783
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -17.341
flat angles C4'-P-C4' energy: -14.341
flat angles P-C4'-P energy: -10.690
tors. eta vs tors. theta energy: -11.676
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.274 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -184.267154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.267154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.352686 (E_RNA)
where:
Base-Base interactions energy: -121.024
where: short stacking energy: -49.362
Base-Backbone interact. energy: -0.496
local terms energy: -63.844401
where:
bonds (distance) C4'-P energy: -11.661
bonds (distance) P-C4' energy: -10.104
flat angles C4'-P-C4' energy: -16.719
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -12.839
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -161.810006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.810006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.067471 (E_RNA)
where:
Base-Base interactions energy: -103.389
where: short stacking energy: -41.888
Base-Backbone interact. energy: -0.704
local terms energy: -60.974598
where:
bonds (distance) C4'-P energy: -14.467
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -8.891
flat angles P-C4'-P energy: -9.250
tors. eta vs tors. theta energy: -13.789
Dist. restrs. and SS energy: 3.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -174.020013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.020013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.854415 (E_RNA)
where:
Base-Base interactions energy: -110.752
where: short stacking energy: -38.682
Base-Backbone interact. energy: 0.251
local terms energy: -64.353517
where:
bonds (distance) C4'-P energy: -11.764
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -18.216
flat angles P-C4'-P energy: -7.554
tors. eta vs tors. theta energy: -8.046
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: 8, replica: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -113.861618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.861618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.678002 (E_RNA)
where:
Base-Base interactions energy: -76.186
where: short stacking energy: -27.962
Base-Backbone interact. energy: -0.349
local terms energy: -43.133996
where:
bonds (distance) C4'-P energy: -5.839
bonds (distance) P-C4' energy: -15.387
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -4.944
tors. eta vs tors. theta energy: 0.050
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -231.431937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.431937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.560035 (E_RNA)
where:
Base-Base interactions energy: -153.651
where: short stacking energy: -63.319
Base-Backbone interact. energy: -0.479
local terms energy: -78.430587
where:
bonds (distance) C4'-P energy: -16.708
bonds (distance) P-C4' energy: -17.008
flat angles C4'-P-C4' energy: -15.376
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -17.609
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: 2, replica: 6
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -217.367954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.367954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.367954 (E_RNA)
where:
Base-Base interactions energy: -141.490
where: short stacking energy: -54.593
Base-Backbone interact. energy: -1.159
local terms energy: -74.718213
where:
bonds (distance) C4'-P energy: -14.566
bonds (distance) P-C4' energy: -19.731
flat angles C4'-P-C4' energy: -15.363
flat angles P-C4'-P energy: -11.744
tors. eta vs tors. theta energy: -13.315
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: 2
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -222.055382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.055382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.260089 (E_RNA)
where:
Base-Base interactions energy: -150.505
where: short stacking energy: -66.679
Base-Backbone interact. energy: -0.551
local terms energy: -71.611091
where:
bonds (distance) C4'-P energy: -14.902
bonds (distance) P-C4' energy: -15.424
flat angles C4'-P-C4' energy: -12.663
flat angles P-C4'-P energy: -9.552
tors. eta vs tors. theta energy: -19.071
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -213.654311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.654311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.130279 (E_RNA)
where:
Base-Base interactions energy: -144.011
where: short stacking energy: -55.589
Base-Backbone interact. energy: -0.718
local terms energy: -70.119397
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -15.670
flat angles C4'-P-C4' energy: -13.030
flat angles P-C4'-P energy: -9.901
tors. eta vs tors. theta energy: -14.901
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -197.084416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.084416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.820674 (E_RNA)
where:
Base-Base interactions energy: -127.572
where: short stacking energy: -49.146
Base-Backbone interact. energy: -0.303
local terms energy: -70.353324
where:
bonds (distance) C4'-P energy: -18.694
bonds (distance) P-C4' energy: -14.720
flat angles C4'-P-C4' energy: -13.004
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -12.492
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -163.409948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.409948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.330873 (E_RNA)
where:
Base-Base interactions energy: -113.145
where: short stacking energy: -42.684
Base-Backbone interact. energy: -0.950
local terms energy: -52.066537
where:
bonds (distance) C4'-P energy: -9.889
bonds (distance) P-C4' energy: -14.711
flat angles C4'-P-C4' energy: -11.598
flat angles P-C4'-P energy: -8.625
tors. eta vs tors. theta energy: -7.243
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -130.847027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.847027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.353883 (E_RNA)
where:
Base-Base interactions energy: -86.952
where: short stacking energy: -31.976
Base-Backbone interact. energy: 2.545
local terms energy: -51.103254
where:
bonds (distance) C4'-P energy: -10.979
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -14.075
flat angles P-C4'-P energy: -4.414
tors. eta vs tors. theta energy: -5.823
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -155.715628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.715628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.495669 (E_RNA)
where:
Base-Base interactions energy: -117.100
where: short stacking energy: -48.106
Base-Backbone interact. energy: -0.222
local terms energy: -44.173710
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -3.056
flat angles P-C4'-P energy: -6.290
tors. eta vs tors. theta energy: -2.067
Dist. restrs. and SS energy: 5.780 (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: 315
Temperature: 0.900000
Total energy: -243.652693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.652693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.410432 (E_RNA)
where:
Base-Base interactions energy: -160.993
where: short stacking energy: -69.313
Base-Backbone interact. energy: -0.573
local terms energy: -82.931438
where:
bonds (distance) C4'-P energy: -15.987
bonds (distance) P-C4' energy: -15.189
flat angles C4'-P-C4' energy: -20.356
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -17.514
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -235.416702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.416702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.194530 (E_RNA)
where:
Base-Base interactions energy: -155.563
where: short stacking energy: -72.268
Base-Backbone interact. energy: -0.479
local terms energy: -80.359135
where:
bonds (distance) C4'-P energy: -17.403
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -12.542
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -20.498
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -203.022355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.022355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.280746 (E_RNA)
where:
Base-Base interactions energy: -133.223
where: short stacking energy: -50.052
Base-Backbone interact. energy: -1.166
local terms energy: -68.891276
where:
bonds (distance) C4'-P energy: -13.598
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -16.885
flat angles P-C4'-P energy: -9.579
tors. eta vs tors. theta energy: -11.091
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -206.768147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.768147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.081674 (E_RNA)
where:
Base-Base interactions energy: -146.990
where: short stacking energy: -60.833
Base-Backbone interact. energy: -0.207
local terms energy: -59.885080
where:
bonds (distance) C4'-P energy: -9.628
bonds (distance) P-C4' energy: -13.174
flat angles C4'-P-C4' energy: -17.002
flat angles P-C4'-P energy: -7.853
tors. eta vs tors. theta energy: -12.229
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: 5, replica: 3
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -197.638134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.638134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.715686 (E_RNA)
where:
Base-Base interactions energy: -133.704
where: short stacking energy: -53.777
Base-Backbone interact. energy: 0.767
local terms energy: -64.779352
where:
bonds (distance) C4'-P energy: -13.683
bonds (distance) P-C4' energy: -11.530
flat angles C4'-P-C4' energy: -17.018
flat angles P-C4'-P energy: -11.329
tors. eta vs tors. theta energy: -11.220
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: 6, replica: 4
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -163.578370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.578370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.819825 (E_RNA)
where:
Base-Base interactions energy: -97.603
where: short stacking energy: -35.758
Base-Backbone interact. energy: -0.341
local terms energy: -67.073334
where:
bonds (distance) C4'-P energy: -14.636
bonds (distance) P-C4' energy: -14.825
flat angles C4'-P-C4' energy: -15.263
flat angles P-C4'-P energy: -12.354
tors. eta vs tors. theta energy: -9.996
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -153.092829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.092829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.905094 (E_RNA)
where:
Base-Base interactions energy: -98.352
where: short stacking energy: -41.259
Base-Backbone interact. energy: -0.713
local terms energy: -57.840058
where:
bonds (distance) C4'-P energy: -11.072
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -7.067
tors. eta vs tors. theta energy: -10.475
Dist. restrs. and SS energy: 3.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -164.745468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.745468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.876889 (E_RNA)
where:
Base-Base interactions energy: -111.134
where: short stacking energy: -40.537
Base-Backbone interact. energy: -0.439
local terms energy: -54.304390
where:
bonds (distance) C4'-P energy: -8.555
bonds (distance) P-C4' energy: -14.458
flat angles C4'-P-C4' energy: -12.429
flat angles P-C4'-P energy: -9.374
tors. eta vs tors. theta energy: -9.489
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -244.289824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.289824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.298741 (E_RNA)
where:
Base-Base interactions energy: -165.396
where: short stacking energy: -74.411
Base-Backbone interact. energy: -0.204
local terms energy: -81.043865
where:
bonds (distance) C4'-P energy: -12.725
bonds (distance) P-C4' energy: -14.321
flat angles C4'-P-C4' energy: -18.597
flat angles P-C4'-P energy: -9.414
tors. eta vs tors. theta energy: -25.987
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -227.285177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.285177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.286991 (E_RNA)
where:
Base-Base interactions energy: -148.818
where: short stacking energy: -58.301
Base-Backbone interact. energy: -0.469
local terms energy: -78.691279
where:
bonds (distance) C4'-P energy: -18.607
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -19.536
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -13.808
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -215.222302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.222302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.278263 (E_RNA)
where:
Base-Base interactions energy: -144.641
where: short stacking energy: -58.579
Base-Backbone interact. energy: -0.505
local terms energy: -71.411139
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -16.806
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -13.361
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -200.148853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.148853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.694285 (E_RNA)
where:
Base-Base interactions energy: -130.998
where: short stacking energy: -42.819
Base-Backbone interact. energy: -1.473
local terms energy: -68.222880
where:
bonds (distance) C4'-P energy: -19.948
bonds (distance) P-C4' energy: -9.876
flat angles C4'-P-C4' energy: -17.495
flat angles P-C4'-P energy: -8.792
tors. eta vs tors. theta energy: -12.112
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -198.920373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.167022 (E_RNA)
where:
Base-Base interactions energy: -131.704
where: short stacking energy: -55.185
Base-Backbone interact. energy: 0.785
local terms energy: -68.248383
where:
bonds (distance) C4'-P energy: -14.103
bonds (distance) P-C4' energy: -16.024
flat angles C4'-P-C4' energy: -16.028
flat angles P-C4'-P energy: -9.747
tors. eta vs tors. theta energy: -12.347
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -159.728360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.728360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.331419 (E_RNA)
where:
Base-Base interactions energy: -100.699
where: short stacking energy: -41.166
Base-Backbone interact. energy: 0.045
local terms energy: -62.700214
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -9.545
flat angles C4'-P-C4' energy: -13.604
flat angles P-C4'-P energy: -9.803
tors. eta vs tors. theta energy: -12.455
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -173.269020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.269020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.829715 (E_RNA)
where:
Base-Base interactions energy: -115.229
where: short stacking energy: -49.804
Base-Backbone interact. energy: -0.231
local terms energy: -61.369566
where:
bonds (distance) C4'-P energy: -17.380
bonds (distance) P-C4' energy: -11.728
flat angles C4'-P-C4' energy: -13.005
flat angles P-C4'-P energy: -12.614
tors. eta vs tors. theta energy: -6.643
Dist. restrs. and SS energy: 3.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -142.318773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.318773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.885312 (E_RNA)
where:
Base-Base interactions energy: -87.969
where: short stacking energy: -42.902
Base-Backbone interact. energy: -0.655
local terms energy: -56.572139
where:
bonds (distance) C4'-P energy: -13.437
bonds (distance) P-C4' energy: -14.642
flat angles C4'-P-C4' energy: -12.591
flat angles P-C4'-P energy: -3.834
tors. eta vs tors. theta energy: -12.069
Dist. restrs. and SS energy: 2.567 (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: 317
Temperature: 0.900000
Total energy: -244.082930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.082930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.213107 (E_RNA)
where:
Base-Base interactions energy: -159.115
where: short stacking energy: -68.495
Base-Backbone interact. energy: -0.313
local terms energy: -85.088499
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -18.115
flat angles P-C4'-P energy: -9.818
tors. eta vs tors. theta energy: -24.274
Dist. restrs. and SS energy: 0.130 (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: 1
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -201.002412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.002412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.530319 (E_RNA)
where:
Base-Base interactions energy: -123.581
where: short stacking energy: -49.079
Base-Backbone interact. energy: -0.540
local terms energy: -78.278865
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -18.873
flat angles C4'-P-C4' energy: -18.175
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -14.749
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -215.403611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.403611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.514236 (E_RNA)
where:
Base-Base interactions energy: -141.221
where: short stacking energy: -54.739
Base-Backbone interact. energy: -0.112
local terms energy: -74.181281
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -19.041
flat angles C4'-P-C4' energy: -17.990
flat angles P-C4'-P energy: -3.688
tors. eta vs tors. theta energy: -14.725
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: 317
Temperature: 1.092857
Total energy: -196.982093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.982093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.425539 (E_RNA)
where:
Base-Base interactions energy: -131.968
where: short stacking energy: -52.455
Base-Backbone interact. energy: -0.392
local terms energy: -65.066292
where:
bonds (distance) C4'-P energy: -10.684
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -8.753
flat angles P-C4'-P energy: -11.182
tors. eta vs tors. theta energy: -16.083
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: 5, replica: 6
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -192.206796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.206796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.722664 (E_RNA)
where:
Base-Base interactions energy: -129.754
where: short stacking energy: -44.780
Base-Backbone interact. energy: -0.351
local terms energy: -62.618049
where:
bonds (distance) C4'-P energy: -15.523
bonds (distance) P-C4' energy: -13.095
flat angles C4'-P-C4' energy: -11.594
flat angles P-C4'-P energy: -9.780
tors. eta vs tors. theta energy: -12.626
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -174.212059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.212059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.995646 (E_RNA)
where:
Base-Base interactions energy: -110.207
where: short stacking energy: -38.747
Base-Backbone interact. energy: -0.702
local terms energy: -66.086271
where:
bonds (distance) C4'-P energy: -14.988
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -15.840
flat angles P-C4'-P energy: -11.809
tors. eta vs tors. theta energy: -3.704
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -166.779393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.779393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.420123 (E_RNA)
where:
Base-Base interactions energy: -103.633
where: short stacking energy: -40.496
Base-Backbone interact. energy: -0.302
local terms energy: -65.228866
where:
bonds (distance) C4'-P energy: -17.867
bonds (distance) P-C4' energy: -18.186
flat angles C4'-P-C4' energy: -11.700
flat angles P-C4'-P energy: -7.434
tors. eta vs tors. theta energy: -10.043
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -99.213389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.213389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.855950 (E_RNA)
where:
Base-Base interactions energy: -65.994
where: short stacking energy: -19.130
Base-Backbone interact. energy: -0.689
local terms energy: -37.173307
where:
bonds (distance) C4'-P energy: -12.307
bonds (distance) P-C4' energy: -6.897
flat angles C4'-P-C4' energy: -11.899
flat angles P-C4'-P energy: -4.921
tors. eta vs tors. theta energy: -1.150
Dist. restrs. and SS energy: 4.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -240.902965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.902965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.591921 (E_RNA)
where:
Base-Base interactions energy: -153.460
where: short stacking energy: -69.011
Base-Backbone interact. energy: -0.133
local terms energy: -87.998271
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -21.815
flat angles C4'-P-C4' energy: -16.482
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -20.823
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -199.943089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.943089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.682327 (E_RNA)
where:
Base-Base interactions energy: -131.560
where: short stacking energy: -49.627
Base-Backbone interact. energy: -0.371
local terms energy: -68.751628
where:
bonds (distance) C4'-P energy: -17.610
bonds (distance) P-C4' energy: -19.797
flat angles C4'-P-C4' energy: -13.620
flat angles P-C4'-P energy: -9.113
tors. eta vs tors. theta energy: -8.612
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -224.748339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.748339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.124225 (E_RNA)
where:
Base-Base interactions energy: -148.424
where: short stacking energy: -63.325
Base-Backbone interact. energy: -0.513
local terms energy: -77.525461
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -16.370
flat angles C4'-P-C4' energy: -15.871
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -14.923
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -189.773466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.773466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.391804 (E_RNA)
where:
Base-Base interactions energy: -122.331
where: short stacking energy: -42.450
Base-Backbone interact. energy: -0.312
local terms energy: -67.749414
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -17.187
flat angles C4'-P-C4' energy: -13.703
flat angles P-C4'-P energy: -10.448
tors. eta vs tors. theta energy: -10.205
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -187.712984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.712984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.006313 (E_RNA)
where:
Base-Base interactions energy: -130.072
where: short stacking energy: -55.617
Base-Backbone interact. energy: -0.339
local terms energy: -59.594958
where:
bonds (distance) C4'-P energy: -12.518
bonds (distance) P-C4' energy: -14.686
flat angles C4'-P-C4' energy: -14.575
flat angles P-C4'-P energy: -3.875
tors. eta vs tors. theta energy: -13.941
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -184.217543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.217543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.235630 (E_RNA)
where:
Base-Base interactions energy: -123.365
where: short stacking energy: -43.468
Base-Backbone interact. energy: -1.515
local terms energy: -60.355584
where:
bonds (distance) C4'-P energy: -13.419
bonds (distance) P-C4' energy: -14.457
flat angles C4'-P-C4' energy: -9.922
flat angles P-C4'-P energy: -9.920
tors. eta vs tors. theta energy: -12.637
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: 7, replica: 4
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -167.648947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.648947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.509524 (E_RNA)
where:
Base-Base interactions energy: -104.869
where: short stacking energy: -46.936
Base-Backbone interact. energy: -0.502
local terms energy: -68.138085
where:
bonds (distance) C4'-P energy: -12.699
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -18.453
flat angles P-C4'-P energy: -8.706
tors. eta vs tors. theta energy: -12.648
Dist. restrs. and SS energy: 5.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -100.622984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.622984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.916721 (E_RNA)
where:
Base-Base interactions energy: -62.152
where: short stacking energy: -19.546
Base-Backbone interact. energy: 2.367
local terms energy: -50.131769
where:
bonds (distance) C4'-P energy: -13.773
bonds (distance) P-C4' energy: -17.920
flat angles C4'-P-C4' energy: -12.482
flat angles P-C4'-P energy: -7.444
tors. eta vs tors. theta energy: 1.487
Dist. restrs. and SS energy: 9.294 (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: 2
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -244.068292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.068292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.196066 (E_RNA)
where:
Base-Base interactions energy: -158.425
where: short stacking energy: -68.013
Base-Backbone interact. energy: -0.715
local terms energy: -85.346907
where:
bonds (distance) C4'-P energy: -15.286
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -15.660
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -20.449
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -219.003054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.003054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.078943 (E_RNA)
where:
Base-Base interactions energy: -147.317
where: short stacking energy: -61.685
Base-Backbone interact. energy: -0.464
local terms energy: -71.428351
where:
bonds (distance) C4'-P energy: -12.133
bonds (distance) P-C4' energy: -16.081
flat angles C4'-P-C4' energy: -14.154
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -15.998
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -221.658361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.658361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.891188 (E_RNA)
where:
Base-Base interactions energy: -147.360
where: short stacking energy: -62.486
Base-Backbone interact. energy: -0.362
local terms energy: -75.865915
where:
bonds (distance) C4'-P energy: -11.582
bonds (distance) P-C4' energy: -19.238
flat angles C4'-P-C4' energy: -17.324
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -14.876
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -192.669564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.669564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.961691 (E_RNA)
where:
Base-Base interactions energy: -127.646
where: short stacking energy: -47.694
Base-Backbone interact. energy: 0.479
local terms energy: -68.825192
where:
bonds (distance) C4'-P energy: -14.936
bonds (distance) P-C4' energy: -16.096
flat angles C4'-P-C4' energy: -15.576
flat angles P-C4'-P energy: -12.942
tors. eta vs tors. theta energy: -9.275
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -180.092392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.092392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.093440 (E_RNA)
where:
Base-Base interactions energy: -112.671
where: short stacking energy: -42.823
Base-Backbone interact. energy: -0.297
local terms energy: -68.125713
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -11.891
flat angles P-C4'-P energy: -8.669
tors. eta vs tors. theta energy: -9.116
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -169.841581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.841581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.459250 (E_RNA)
where:
Base-Base interactions energy: -112.848
where: short stacking energy: -30.192
Base-Backbone interact. energy: -1.686
local terms energy: -57.926022
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -7.165
flat angles P-C4'-P energy: -10.128
tors. eta vs tors. theta energy: -8.257
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -168.664692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.664692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.447038 (E_RNA)
where:
Base-Base interactions energy: -106.571
where: short stacking energy: -40.772
Base-Backbone interact. energy: -0.100
local terms energy: -63.775254
where:
bonds (distance) C4'-P energy: -15.242
bonds (distance) P-C4' energy: -18.013
flat angles C4'-P-C4' energy: -13.750
flat angles P-C4'-P energy: -8.940
tors. eta vs tors. theta energy: -7.830
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -94.686330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.686330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.613415 (E_RNA)
where:
Base-Base interactions energy: -60.837
where: short stacking energy: -21.268
Base-Backbone interact. energy: 0.596
local terms energy: -45.372343
where:
bonds (distance) C4'-P energy: -15.154
bonds (distance) P-C4' energy: -16.966
flat angles C4'-P-C4' energy: -13.947
flat angles P-C4'-P energy: -4.402
tors. eta vs tors. theta energy: 5.096
Dist. restrs. and SS energy: 10.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -239.911795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.911795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.150608 (E_RNA)
where:
Base-Base interactions energy: -151.075
where: short stacking energy: -68.803
Base-Backbone interact. energy: -0.183
local terms energy: -89.123122
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -18.088
flat angles C4'-P-C4' energy: -19.110
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -19.285
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -226.960221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.960221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.149407 (E_RNA)
where:
Base-Base interactions energy: -151.246
where: short stacking energy: -65.905
Base-Backbone interact. energy: -0.469
local terms energy: -75.496537
where:
bonds (distance) C4'-P energy: -13.975
bonds (distance) P-C4' energy: -17.242
flat angles C4'-P-C4' energy: -18.084
flat angles P-C4'-P energy: -11.986
tors. eta vs tors. theta energy: -14.209
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -210.792243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.792243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.082755 (E_RNA)
where:
Base-Base interactions energy: -138.994
where: short stacking energy: -51.871
Base-Backbone interact. energy: 1.142
local terms energy: -75.623588
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -18.311
flat angles P-C4'-P energy: -9.559
tors. eta vs tors. theta energy: -14.732
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -185.953877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.953877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.412745 (E_RNA)
where:
Base-Base interactions energy: -122.841
where: short stacking energy: -50.795
Base-Backbone interact. energy: -0.470
local terms energy: -64.788191
where:
bonds (distance) C4'-P energy: -13.917
bonds (distance) P-C4' energy: -16.768
flat angles C4'-P-C4' energy: -17.458
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: -7.107
Dist. restrs. and SS energy: 1.459 (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: 320
Temperature: 1.157143
Total energy: -187.278922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.278922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.667637 (E_RNA)
where:
Base-Base interactions energy: -134.144
where: short stacking energy: -53.993
Base-Backbone interact. energy: 6.607
local terms energy: -60.130359
where:
bonds (distance) C4'-P energy: -12.680
bonds (distance) P-C4' energy: -10.312
flat angles C4'-P-C4' energy: -13.735
flat angles P-C4'-P energy: -11.773
tors. eta vs tors. theta energy: -11.631
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -171.024503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.024503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.755501 (E_RNA)
where:
Base-Base interactions energy: -111.668
where: short stacking energy: -44.513
Base-Backbone interact. energy: 0.725
local terms energy: -60.811945
where:
bonds (distance) C4'-P energy: -16.294
bonds (distance) P-C4' energy: -14.310
flat angles C4'-P-C4' energy: -11.694
flat angles P-C4'-P energy: -11.112
tors. eta vs tors. theta energy: -7.402
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -174.112342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.112342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.052314 (E_RNA)
where:
Base-Base interactions energy: -122.937
where: short stacking energy: -56.578
Base-Backbone interact. energy: 3.202
local terms energy: -57.772865
where:
bonds (distance) C4'-P energy: -11.719
bonds (distance) P-C4' energy: -15.657
flat angles C4'-P-C4' energy: -9.289
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: -10.105
Dist. restrs. and SS energy: 1.940 (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: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -90.563045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.563045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.660591 (E_RNA)
where:
Base-Base interactions energy: -53.506
where: short stacking energy: -19.070
Base-Backbone interact. energy: -1.250
local terms energy: -44.904479
where:
bonds (distance) C4'-P energy: -4.841
bonds (distance) P-C4' energy: -13.823
flat angles C4'-P-C4' energy: -11.989
flat angles P-C4'-P energy: -7.794
tors. eta vs tors. theta energy: -6.458
Dist. restrs. and SS energy: 9.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -242.130186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.130186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.403874 (E_RNA)
where:
Base-Base interactions energy: -157.105
where: short stacking energy: -70.753
Base-Backbone interact. energy: -0.765
local terms energy: -84.534605
where:
bonds (distance) C4'-P energy: -17.318
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -13.347
flat angles P-C4'-P energy: -14.924
tors. eta vs tors. theta energy: -19.580
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: 2, replica: 5
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -227.457647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.457647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.530827 (E_RNA)
where:
Base-Base interactions energy: -156.179
where: short stacking energy: -66.815
Base-Backbone interact. energy: -0.391
local terms energy: -71.654036
where:
bonds (distance) C4'-P energy: -17.792
bonds (distance) P-C4' energy: -16.366
flat angles C4'-P-C4' energy: -12.698
flat angles P-C4'-P energy: -9.321
tors. eta vs tors. theta energy: -15.478
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -202.835534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.835534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.208370 (E_RNA)
where:
Base-Base interactions energy: -135.082
where: short stacking energy: -48.745
Base-Backbone interact. energy: -1.069
local terms energy: -67.350592
where:
bonds (distance) C4'-P energy: -16.342
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -12.667
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -10.782
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -196.827164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.827164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.078436 (E_RNA)
where:
Base-Base interactions energy: -135.814
where: short stacking energy: -61.214
Base-Backbone interact. energy: -0.952
local terms energy: -61.311759
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -13.814
flat angles C4'-P-C4' energy: -6.789
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -13.673
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -192.845197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.845197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.673929 (E_RNA)
where:
Base-Base interactions energy: -129.932
where: short stacking energy: -51.870
Base-Backbone interact. energy: -0.375
local terms energy: -65.385465
where:
bonds (distance) C4'-P energy: -18.401
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -15.255
flat angles P-C4'-P energy: -5.100
tors. eta vs tors. theta energy: -12.714
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -170.625271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.625271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.985741 (E_RNA)
where:
Base-Base interactions energy: -112.473
where: short stacking energy: -41.675
Base-Backbone interact. energy: -1.358
local terms energy: -58.506176
where:
bonds (distance) C4'-P energy: -12.409
bonds (distance) P-C4' energy: -16.672
flat angles C4'-P-C4' energy: -10.624
flat angles P-C4'-P energy: -11.093
tors. eta vs tors. theta energy: -7.709
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -160.527437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.527437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.156198 (E_RNA)
where:
Base-Base interactions energy: -106.116
where: short stacking energy: -39.536
Base-Backbone interact. energy: -0.405
local terms energy: -59.635673
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -16.769
flat angles C4'-P-C4' energy: -6.213
flat angles P-C4'-P energy: -9.425
tors. eta vs tors. theta energy: -13.050
Dist. restrs. and SS energy: 5.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -128.168885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.168885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.392924 (E_RNA)
where:
Base-Base interactions energy: -83.410
where: short stacking energy: -32.519
Base-Backbone interact. energy: -0.428
local terms energy: -47.554935
where:
bonds (distance) C4'-P energy: -14.856
bonds (distance) P-C4' energy: -14.318
flat angles C4'-P-C4' energy: -6.640
flat angles P-C4'-P energy: -7.075
tors. eta vs tors. theta energy: -4.665
Dist. restrs. and SS energy: 3.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -236.163143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.163143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.458637 (E_RNA)
where:
Base-Base interactions energy: -149.067
where: short stacking energy: -61.446
Base-Backbone interact. energy: -0.586
local terms energy: -86.805507
where:
bonds (distance) C4'-P energy: -17.299
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -18.297
flat angles P-C4'-P energy: -16.010
tors. eta vs tors. theta energy: -16.748
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -235.703558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.703558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.773258 (E_RNA)
where:
Base-Base interactions energy: -153.936
where: short stacking energy: -69.493
Base-Backbone interact. energy: -0.289
local terms energy: -81.548487
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -15.231
flat angles C4'-P-C4' energy: -18.946
flat angles P-C4'-P energy: -11.153
tors. eta vs tors. theta energy: -19.437
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: 3, replica: 3
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -191.462373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.462373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.012298 (E_RNA)
where:
Base-Base interactions energy: -129.546
where: short stacking energy: -52.084
Base-Backbone interact. energy: -0.775
local terms energy: -63.691482
where:
bonds (distance) C4'-P energy: -11.497
bonds (distance) P-C4' energy: -12.447
flat angles C4'-P-C4' energy: -19.913
flat angles P-C4'-P energy: -7.477
tors. eta vs tors. theta energy: -12.356
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -200.069141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.069141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.298668 (E_RNA)
where:
Base-Base interactions energy: -131.311
where: short stacking energy: -47.014
Base-Backbone interact. energy: -0.752
local terms energy: -68.235893
where:
bonds (distance) C4'-P energy: -13.438
bonds (distance) P-C4' energy: -15.548
flat angles C4'-P-C4' energy: -17.247
flat angles P-C4'-P energy: -10.547
tors. eta vs tors. theta energy: -11.456
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: 5, replica: 7
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -188.111431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.111431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.280972 (E_RNA)
where:
Base-Base interactions energy: -118.342
where: short stacking energy: -47.898
Base-Backbone interact. energy: 0.071
local terms energy: -72.132398
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -14.753
flat angles C4'-P-C4' energy: -15.021
flat angles P-C4'-P energy: -9.772
tors. eta vs tors. theta energy: -13.297
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -181.483645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.483645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.719320 (E_RNA)
where:
Base-Base interactions energy: -120.149
where: short stacking energy: -39.123
Base-Backbone interact. energy: -1.320
local terms energy: -61.250784
where:
bonds (distance) C4'-P energy: -12.687
bonds (distance) P-C4' energy: -17.886
flat angles C4'-P-C4' energy: -17.311
flat angles P-C4'-P energy: -8.842
tors. eta vs tors. theta energy: -4.526
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -101.252739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.926209 (E_RNA)
where:
Base-Base interactions energy: -55.698
where: short stacking energy: -20.316
Base-Backbone interact. energy: -0.547
local terms energy: -50.680591
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -15.570
flat angles C4'-P-C4' energy: -11.051
flat angles P-C4'-P energy: -7.454
tors. eta vs tors. theta energy: -3.912
Dist. restrs. and SS energy: 5.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -144.466924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.466924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.896110 (E_RNA)
where:
Base-Base interactions energy: -101.327
where: short stacking energy: -45.322
Base-Backbone interact. energy: -1.027
local terms energy: -49.479347
where:
bonds (distance) C4'-P energy: -10.956
bonds (distance) P-C4' energy: -19.377
flat angles C4'-P-C4' energy: -7.487
flat angles P-C4'-P energy: -4.379
tors. eta vs tors. theta energy: -7.280
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -236.750055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.750055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.825168 (E_RNA)
where:
Base-Base interactions energy: -156.247
where: short stacking energy: -67.305
Base-Backbone interact. energy: -0.703
local terms energy: -79.875433
where:
bonds (distance) C4'-P energy: -10.800
bonds (distance) P-C4' energy: -17.136
flat angles C4'-P-C4' energy: -17.731
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -17.893
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -226.227468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.227468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.427013 (E_RNA)
where:
Base-Base interactions energy: -158.735
where: short stacking energy: -71.670
Base-Backbone interact. energy: -0.084
local terms energy: -68.657234
where:
bonds (distance) C4'-P energy: -6.407
bonds (distance) P-C4' energy: -14.493
flat angles C4'-P-C4' energy: -14.754
flat angles P-C4'-P energy: -12.007
tors. eta vs tors. theta energy: -20.997
Dist. restrs. and SS energy: 1.200 (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: 3
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -195.056471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.056471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.434238 (E_RNA)
where:
Base-Base interactions energy: -124.976
where: short stacking energy: -48.831
Base-Backbone interact. energy: 0.868
local terms energy: -74.325713
where:
bonds (distance) C4'-P energy: -17.908
bonds (distance) P-C4' energy: -18.999
flat angles C4'-P-C4' energy: -14.182
flat angles P-C4'-P energy: -9.926
tors. eta vs tors. theta energy: -13.311
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: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -194.941619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.941619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.160075 (E_RNA)
where:
Base-Base interactions energy: -130.665
where: short stacking energy: -51.971
Base-Backbone interact. energy: 0.338
local terms energy: -64.832686
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -12.908
flat angles C4'-P-C4' energy: -16.005
flat angles P-C4'-P energy: -9.652
tors. eta vs tors. theta energy: -12.314
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -169.172526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.172526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.863349 (E_RNA)
where:
Base-Base interactions energy: -108.844
where: short stacking energy: -42.337
Base-Backbone interact. energy: -0.312
local terms energy: -61.422926
where:
bonds (distance) C4'-P energy: -14.567
bonds (distance) P-C4' energy: -15.586
flat angles C4'-P-C4' energy: -14.211
flat angles P-C4'-P energy: -7.905
tors. eta vs tors. theta energy: -9.154
Dist. restrs. and SS energy: 0.691 (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: 323
Temperature: 1.221429
Total energy: -174.548469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.548469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.816780 (E_RNA)
where:
Base-Base interactions energy: -114.873
where: short stacking energy: -41.745
Base-Backbone interact. energy: -1.539
local terms energy: -58.405229
where:
bonds (distance) C4'-P energy: -12.967
bonds (distance) P-C4' energy: -18.710
flat angles C4'-P-C4' energy: -11.007
flat angles P-C4'-P energy: -6.569
tors. eta vs tors. theta energy: -9.153
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -107.718816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.718816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.605799 (E_RNA)
where:
Base-Base interactions energy: -62.134
where: short stacking energy: -23.424
Base-Backbone interact. energy: 0.298
local terms energy: -56.769279
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -16.032
flat angles C4'-P-C4' energy: -12.161
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -5.936
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: 8, replica: 4
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -131.593173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.593173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.677067 (E_RNA)
where:
Base-Base interactions energy: -83.146
where: short stacking energy: -26.338
Base-Backbone interact. energy: -1.503
local terms energy: -54.278892
where:
bonds (distance) C4'-P energy: -12.043
bonds (distance) P-C4' energy: -10.761
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -9.402
tors. eta vs tors. theta energy: -4.966
Dist. restrs. and SS energy: 6.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -237.638034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.638034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.908510 (E_RNA)
where:
Base-Base interactions energy: -155.887
where: short stacking energy: -71.892
Base-Backbone interact. energy: -0.611
local terms energy: -81.410471
where:
bonds (distance) C4'-P energy: -16.054
bonds (distance) P-C4' energy: -18.590
flat angles C4'-P-C4' energy: -18.846
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -15.604
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -238.897499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.897499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.988083 (E_RNA)
where:
Base-Base interactions energy: -159.002
where: short stacking energy: -68.822
Base-Backbone interact. energy: -0.640
local terms energy: -79.627731
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -16.885
flat angles C4'-P-C4' energy: -15.015
flat angles P-C4'-P energy: -7.715
tors. eta vs tors. theta energy: -22.880
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -190.175884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.175884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.201609 (E_RNA)
where:
Base-Base interactions energy: -121.511
where: short stacking energy: -53.771
Base-Backbone interact. energy: -0.604
local terms energy: -70.087110
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -15.424
flat angles C4'-P-C4' energy: -12.815
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -12.047
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -200.440545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.440545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.922936 (E_RNA)
where:
Base-Base interactions energy: -128.041
where: short stacking energy: -47.982
Base-Backbone interact. energy: -1.123
local terms energy: -73.285537
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -17.116
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -12.293
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -183.450900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.450900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.289065 (E_RNA)
where:
Base-Base interactions energy: -115.892
where: short stacking energy: -44.453
Base-Backbone interact. energy: -1.075
local terms energy: -67.321199
where:
bonds (distance) C4'-P energy: -13.673
bonds (distance) P-C4' energy: -18.552
flat angles C4'-P-C4' energy: -17.967
flat angles P-C4'-P energy: -7.309
tors. eta vs tors. theta energy: -9.821
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -151.851312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.634266 (E_RNA)
where:
Base-Base interactions energy: -104.553
where: short stacking energy: -38.593
Base-Backbone interact. energy: -0.536
local terms energy: -48.544757
where:
bonds (distance) C4'-P energy: -14.584
bonds (distance) P-C4' energy: -8.912
flat angles C4'-P-C4' energy: -10.907
flat angles P-C4'-P energy: -5.459
tors. eta vs tors. theta energy: -8.683
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -138.381535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.381535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.351312 (E_RNA)
where:
Base-Base interactions energy: -89.082
where: short stacking energy: -29.581
Base-Backbone interact. energy: 1.976
local terms energy: -57.907354
where:
bonds (distance) C4'-P energy: -18.045
bonds (distance) P-C4' energy: -17.938
flat angles C4'-P-C4' energy: -11.389
flat angles P-C4'-P energy: -8.110
tors. eta vs tors. theta energy: -2.426
Dist. restrs. and SS energy: 2.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.662 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -117.599702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.599702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.936026 (E_RNA)
where:
Base-Base interactions energy: -63.898
where: short stacking energy: -27.299
Base-Backbone interact. energy: -0.497
local terms energy: -63.541298
where:
bonds (distance) C4'-P energy: -13.830
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -7.911
flat angles P-C4'-P energy: -11.551
tors. eta vs tors. theta energy: -10.500
Dist. restrs. and SS energy: 10.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -231.105739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.105739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.528417 (E_RNA)
where:
Base-Base interactions energy: -155.550
where: short stacking energy: -65.422
Base-Backbone interact. energy: -0.908
local terms energy: -75.069680
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -14.617
flat angles C4'-P-C4' energy: -15.125
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -15.389
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -232.883902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.883902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.930041 (E_RNA)
where:
Base-Base interactions energy: -155.979
where: short stacking energy: -67.796
Base-Backbone interact. energy: -0.341
local terms energy: -77.609654
where:
bonds (distance) C4'-P energy: -15.702
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -13.370
flat angles P-C4'-P energy: -9.820
tors. eta vs tors. theta energy: -20.354
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -195.877682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.877682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.070748 (E_RNA)
where:
Base-Base interactions energy: -130.114
where: short stacking energy: -56.137
Base-Backbone interact. energy: -0.380
local terms energy: -65.577280
where:
bonds (distance) C4'-P energy: -13.179
bonds (distance) P-C4' energy: -14.775
flat angles C4'-P-C4' energy: -14.740
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -13.155
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: 1
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -191.376995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.376995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.253928 (E_RNA)
where:
Base-Base interactions energy: -128.992
where: short stacking energy: -46.526
Base-Backbone interact. energy: 0.437
local terms energy: -63.698620
where:
bonds (distance) C4'-P energy: -8.360
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -16.622
flat angles P-C4'-P energy: -8.996
tors. eta vs tors. theta energy: -12.350
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -184.431312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.431312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.481861 (E_RNA)
where:
Base-Base interactions energy: -124.703
where: short stacking energy: -44.925
Base-Backbone interact. energy: -1.006
local terms energy: -60.772714
where:
bonds (distance) C4'-P energy: -10.975
bonds (distance) P-C4' energy: -13.670
flat angles C4'-P-C4' energy: -19.916
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -2.163
Dist. restrs. and SS energy: 2.051 (S_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: 325
Temperature: 1.221429
Total energy: -142.896176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.896176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.838463 (E_RNA)
where:
Base-Base interactions energy: -87.953
where: short stacking energy: -40.477
Base-Backbone interact. energy: -0.310
local terms energy: -65.575366
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -17.597
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -9.422
tors. eta vs tors. theta energy: -6.640
Dist. restrs. and SS energy: 10.942 (S_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: 325
Temperature: 1.285714
Total energy: -164.860813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.860813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.062728 (E_RNA)
where:
Base-Base interactions energy: -109.770
where: short stacking energy: -43.569
Base-Backbone interact. energy: -0.540
local terms energy: -58.974523
where:
bonds (distance) C4'-P energy: -10.380
bonds (distance) P-C4' energy: -14.912
flat angles C4'-P-C4' energy: -15.760
flat angles P-C4'-P energy: -10.802
tors. eta vs tors. theta energy: -7.120
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -139.630620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.630620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.218389 (E_RNA)
where:
Base-Base interactions energy: -79.322
where: short stacking energy: -32.387
Base-Backbone interact. energy: -1.218
local terms energy: -63.678726
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -8.725
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -7.224
Dist. restrs. and SS energy: 4.588 (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: 2
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -228.070799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.070799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.870123 (E_RNA)
where:
Base-Base interactions energy: -153.916
where: short stacking energy: -65.864
Base-Backbone interact. energy: 5.728
local terms energy: -81.138643
where:
bonds (distance) C4'-P energy: -16.567
bonds (distance) P-C4' energy: -19.524
flat angles C4'-P-C4' energy: -15.303
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: -19.158
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -235.094790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.094790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.213516 (E_RNA)
where:
Base-Base interactions energy: -159.864
where: short stacking energy: -68.624
Base-Backbone interact. energy: -0.656
local terms energy: -74.694276
where:
bonds (distance) C4'-P energy: -12.239
bonds (distance) P-C4' energy: -17.498
flat angles C4'-P-C4' energy: -16.644
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -16.293
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -215.177986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.177986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.311971 (E_RNA)
where:
Base-Base interactions energy: -137.063
where: short stacking energy: -52.415
Base-Backbone interact. energy: -0.454
local terms energy: -77.794147
where:
bonds (distance) C4'-P energy: -16.670
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -15.828
flat angles P-C4'-P energy: -13.869
tors. eta vs tors. theta energy: -15.831
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -194.373495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.373495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.588168 (E_RNA)
where:
Base-Base interactions energy: -116.230
where: short stacking energy: -40.540
Base-Backbone interact. energy: -0.349
local terms energy: -79.433236
where:
bonds (distance) C4'-P energy: -17.249
bonds (distance) P-C4' energy: -20.534
flat angles C4'-P-C4' energy: -17.735
flat angles P-C4'-P energy: -10.373
tors. eta vs tors. theta energy: -13.541
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -174.315404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.315404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.783128 (E_RNA)
where:
Base-Base interactions energy: -117.668
where: short stacking energy: -36.021
Base-Backbone interact. energy: -0.775
local terms energy: -56.340683
where:
bonds (distance) C4'-P energy: -9.929
bonds (distance) P-C4' energy: -14.625
flat angles C4'-P-C4' energy: -15.648
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -4.892
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -172.435169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.435169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.888856 (E_RNA)
where:
Base-Base interactions energy: -118.243
where: short stacking energy: -50.904
Base-Backbone interact. energy: -0.118
local terms energy: -57.671698
where:
bonds (distance) C4'-P energy: -16.214
bonds (distance) P-C4' energy: -13.855
flat angles C4'-P-C4' energy: -11.148
flat angles P-C4'-P energy: -6.964
tors. eta vs tors. theta energy: -9.491
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -143.820921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.068399 (E_RNA)
where:
Base-Base interactions energy: -97.523
where: short stacking energy: -38.666
Base-Backbone interact. energy: -1.766
local terms energy: -48.779624
where:
bonds (distance) C4'-P energy: -8.513
bonds (distance) P-C4' energy: -11.784
flat angles C4'-P-C4' energy: -13.029
flat angles P-C4'-P energy: -9.015
tors. eta vs tors. theta energy: -6.439
Dist. restrs. and SS energy: 4.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -150.035463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.035463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.055214 (E_RNA)
where:
Base-Base interactions energy: -100.234
where: short stacking energy: -34.097
Base-Backbone interact. energy: -1.531
local terms energy: -50.289874
where:
bonds (distance) C4'-P energy: -11.462
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -10.637
flat angles P-C4'-P energy: -5.342
tors. eta vs tors. theta energy: -8.934
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -224.737396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.737396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.487403 (E_RNA)
where:
Base-Base interactions energy: -152.192
where: short stacking energy: -70.156
Base-Backbone interact. energy: -0.051
local terms energy: -73.244764
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -12.071
flat angles C4'-P-C4' energy: -16.594
flat angles P-C4'-P energy: -6.269
tors. eta vs tors. theta energy: -21.695
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -227.749993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.749993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.066278 (E_RNA)
where:
Base-Base interactions energy: -150.006
where: short stacking energy: -62.373
Base-Backbone interact. energy: -0.696
local terms energy: -77.363479
where:
bonds (distance) C4'-P energy: -14.897
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -15.762
flat angles P-C4'-P energy: -11.155
tors. eta vs tors. theta energy: -18.179
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -215.707922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.707922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.003329 (E_RNA)
where:
Base-Base interactions energy: -133.328
where: short stacking energy: -51.623
Base-Backbone interact. energy: 0.302
local terms energy: -83.068894
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -15.453
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -17.612
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -187.160061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.160061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.526397 (E_RNA)
where:
Base-Base interactions energy: -134.039
where: short stacking energy: -51.422
Base-Backbone interact. energy: -1.041
local terms energy: -52.445919
where:
bonds (distance) C4'-P energy: -9.294
bonds (distance) P-C4' energy: -13.448
flat angles C4'-P-C4' energy: -9.553
flat angles P-C4'-P energy: -9.924
tors. eta vs tors. theta energy: -10.228
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: 327
Temperature: 1.157143
Total energy: -192.830182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.830182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.959829 (E_RNA)
where:
Base-Base interactions energy: -117.059
where: short stacking energy: -43.544
Base-Backbone interact. energy: -0.563
local terms energy: -75.587407
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -17.970
flat angles C4'-P-C4' energy: -15.844
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -13.352
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -189.765052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.765052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.238481 (E_RNA)
where:
Base-Base interactions energy: -118.697
where: short stacking energy: -44.670
Base-Backbone interact. energy: -0.100
local terms energy: -74.441156
where:
bonds (distance) C4'-P energy: -15.349
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -14.161
flat angles P-C4'-P energy: -8.107
tors. eta vs tors. theta energy: -16.491
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -150.464109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.464109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.657003 (E_RNA)
where:
Base-Base interactions energy: -96.378
where: short stacking energy: -30.838
Base-Backbone interact. energy: -0.360
local terms energy: -59.536155
where:
bonds (distance) C4'-P energy: -12.286
bonds (distance) P-C4' energy: -15.078
flat angles C4'-P-C4' energy: -15.350
flat angles P-C4'-P energy: -9.352
tors. eta vs tors. theta energy: -7.470
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -167.401915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.401915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.550632 (E_RNA)
where:
Base-Base interactions energy: -106.684
where: short stacking energy: -37.022
Base-Backbone interact. energy: -0.284
local terms energy: -62.582023
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -16.505
flat angles C4'-P-C4' energy: -17.951
flat angles P-C4'-P energy: -7.209
tors. eta vs tors. theta energy: -6.740
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -232.275722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.275722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.348968 (E_RNA)
where:
Base-Base interactions energy: -155.158
where: short stacking energy: -71.514
Base-Backbone interact. energy: -0.102
local terms energy: -78.283743
where:
bonds (distance) C4'-P energy: -15.229
bonds (distance) P-C4' energy: -19.064
flat angles C4'-P-C4' energy: -16.334
flat angles P-C4'-P energy: -5.864
tors. eta vs tors. theta energy: -21.793
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -238.687411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.687411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.744619 (E_RNA)
where:
Base-Base interactions energy: -162.872
where: short stacking energy: -75.391
Base-Backbone interact. energy: 0.330
local terms energy: -76.202947
where:
bonds (distance) C4'-P energy: -15.241
bonds (distance) P-C4' energy: -17.344
flat angles C4'-P-C4' energy: -14.009
flat angles P-C4'-P energy: -10.537
tors. eta vs tors. theta energy: -19.071
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -208.452599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.452599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.046995 (E_RNA)
where:
Base-Base interactions energy: -134.791
where: short stacking energy: -57.588
Base-Backbone interact. energy: -1.347
local terms energy: -72.909160
where:
bonds (distance) C4'-P energy: -12.128
bonds (distance) P-C4' energy: -16.865
flat angles C4'-P-C4' energy: -18.142
flat angles P-C4'-P energy: -8.171
tors. eta vs tors. theta energy: -17.604
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -186.745845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.745845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.740363 (E_RNA)
where:
Base-Base interactions energy: -129.967
where: short stacking energy: -53.770
Base-Backbone interact. energy: -0.844
local terms energy: -56.929230
where:
bonds (distance) C4'-P energy: -10.531
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -13.292
flat angles P-C4'-P energy: -6.649
tors. eta vs tors. theta energy: -9.837
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -184.659514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.659514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.351516 (E_RNA)
where:
Base-Base interactions energy: -120.561
where: short stacking energy: -41.478
Base-Backbone interact. energy: -0.329
local terms energy: -65.510852
where:
bonds (distance) C4'-P energy: -12.385
bonds (distance) P-C4' energy: -14.127
flat angles C4'-P-C4' energy: -14.899
flat angles P-C4'-P energy: -7.253
tors. eta vs tors. theta energy: -16.847
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -167.872890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.872890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.270519 (E_RNA)
where:
Base-Base interactions energy: -116.324
where: short stacking energy: -38.756
Base-Backbone interact. energy: -0.325
local terms energy: -52.622126
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -12.819
flat angles C4'-P-C4' energy: -9.590
flat angles P-C4'-P energy: -6.856
tors. eta vs tors. theta energy: -8.832
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: 8
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -161.560899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.560899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.483301 (E_RNA)
where:
Base-Base interactions energy: -102.401
where: short stacking energy: -37.578
Base-Backbone interact. energy: 0.221
local terms energy: -61.302925
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -11.872
flat angles P-C4'-P energy: -5.516
tors. eta vs tors. theta energy: -8.887
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -168.198309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.198309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.063625 (E_RNA)
where:
Base-Base interactions energy: -116.902
where: short stacking energy: -40.470
Base-Backbone interact. energy: -0.427
local terms energy: -51.790920
where:
bonds (distance) C4'-P energy: -12.331
bonds (distance) P-C4' energy: -16.872
flat angles C4'-P-C4' energy: -10.091
flat angles P-C4'-P energy: -1.315
tors. eta vs tors. theta energy: -11.181
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -230.642271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.642271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.788007 (E_RNA)
where:
Base-Base interactions energy: -146.338
where: short stacking energy: -60.506
Base-Backbone interact. energy: 0.881
local terms energy: -86.224616
where:
bonds (distance) C4'-P energy: -19.447
bonds (distance) P-C4' energy: -18.767
flat angles C4'-P-C4' energy: -17.979
flat angles P-C4'-P energy: -11.183
tors. eta vs tors. theta energy: -18.848
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -220.226631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.226631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.445366 (E_RNA)
where:
Base-Base interactions energy: -141.779
where: short stacking energy: -57.031
Base-Backbone interact. energy: -0.591
local terms energy: -78.466294
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -13.592
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -13.926
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -213.650045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.650045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.929320 (E_RNA)
where:
Base-Base interactions energy: -134.115
where: short stacking energy: -51.630
Base-Backbone interact. energy: 0.634
local terms energy: -80.799129
where:
bonds (distance) C4'-P energy: -15.349
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -19.896
flat angles P-C4'-P energy: -12.442
tors. eta vs tors. theta energy: -15.957
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -185.176538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.176538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.699769 (E_RNA)
where:
Base-Base interactions energy: -130.544
where: short stacking energy: -53.427
Base-Backbone interact. energy: -0.562
local terms energy: -55.624601
where:
bonds (distance) C4'-P energy: -10.819
bonds (distance) P-C4' energy: -11.238
flat angles C4'-P-C4' energy: -13.825
flat angles P-C4'-P energy: -7.735
tors. eta vs tors. theta energy: -12.008
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -179.781818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.781818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.565599 (E_RNA)
where:
Base-Base interactions energy: -119.046
where: short stacking energy: -42.915
Base-Backbone interact. energy: -0.864
local terms energy: -60.655522
where:
bonds (distance) C4'-P energy: -14.682
bonds (distance) P-C4' energy: -12.895
flat angles C4'-P-C4' energy: -14.843
flat angles P-C4'-P energy: -10.121
tors. eta vs tors. theta energy: -8.114
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -194.023825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.023825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.883082 (E_RNA)
where:
Base-Base interactions energy: -127.687
where: short stacking energy: -50.232
Base-Backbone interact. energy: -0.288
local terms energy: -67.907625
where:
bonds (distance) C4'-P energy: -15.995
bonds (distance) P-C4' energy: -15.082
flat angles C4'-P-C4' energy: -16.077
flat angles P-C4'-P energy: -6.832
tors. eta vs tors. theta energy: -13.921
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -162.647302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.647302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.144894 (E_RNA)
where:
Base-Base interactions energy: -115.995
where: short stacking energy: -40.845
Base-Backbone interact. energy: -0.585
local terms energy: -46.565379
where:
bonds (distance) C4'-P energy: -13.244
bonds (distance) P-C4' energy: -4.767
flat angles C4'-P-C4' energy: -10.504
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -7.864
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -148.730817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.730817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.040637 (E_RNA)
where:
Base-Base interactions energy: -97.752
where: short stacking energy: -35.177
Base-Backbone interact. energy: -0.489
local terms energy: -52.800037
where:
bonds (distance) C4'-P energy: -17.129
bonds (distance) P-C4' energy: -13.710
flat angles C4'-P-C4' energy: -10.535
flat angles P-C4'-P energy: -6.510
tors. eta vs tors. theta energy: -4.916
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -230.908942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.908942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.003601 (E_RNA)
where:
Base-Base interactions energy: -152.830
where: short stacking energy: -64.535
Base-Backbone interact. energy: -0.449
local terms energy: -77.750764
where:
bonds (distance) C4'-P energy: -15.942
bonds (distance) P-C4' energy: -14.794
flat angles C4'-P-C4' energy: -17.438
flat angles P-C4'-P energy: -13.099
tors. eta vs tors. theta energy: -16.478
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -221.786488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.786488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.815676 (E_RNA)
where:
Base-Base interactions energy: -144.541
where: short stacking energy: -55.818
Base-Backbone interact. energy: -0.276
local terms energy: -78.483186
where:
bonds (distance) C4'-P energy: -12.708
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -17.842
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -16.002
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -214.607265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.607265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.257489 (E_RNA)
where:
Base-Base interactions energy: -144.968
where: short stacking energy: -54.787
Base-Backbone interact. energy: -0.790
local terms energy: -70.183472
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -11.647
flat angles C4'-P-C4' energy: -18.664
flat angles P-C4'-P energy: -9.782
tors. eta vs tors. theta energy: -17.440
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -194.641700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.641700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.154084 (E_RNA)
where:
Base-Base interactions energy: -124.122
where: short stacking energy: -52.818
Base-Backbone interact. energy: -0.622
local terms energy: -71.747614
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -16.433
flat angles P-C4'-P energy: -8.468
tors. eta vs tors. theta energy: -10.947
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -172.606573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.606573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.338803 (E_RNA)
where:
Base-Base interactions energy: -108.055
where: short stacking energy: -33.324
Base-Backbone interact. energy: -1.194
local terms energy: -64.089940
where:
bonds (distance) C4'-P energy: -12.026
bonds (distance) P-C4' energy: -18.153
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -7.568
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -187.122757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.122757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.237707 (E_RNA)
where:
Base-Base interactions energy: -119.006
where: short stacking energy: -46.872
Base-Backbone interact. energy: -0.348
local terms energy: -69.884357
where:
bonds (distance) C4'-P energy: -16.505
bonds (distance) P-C4' energy: -17.375
flat angles C4'-P-C4' energy: -10.910
flat angles P-C4'-P energy: -10.455
tors. eta vs tors. theta energy: -14.640
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -164.722591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.722591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.983862 (E_RNA)
where:
Base-Base interactions energy: -110.987
where: short stacking energy: -46.499
Base-Backbone interact. energy: -0.322
local terms energy: -56.674902
where:
bonds (distance) C4'-P energy: -12.210
bonds (distance) P-C4' energy: -17.590
flat angles C4'-P-C4' energy: -11.419
flat angles P-C4'-P energy: -4.835
tors. eta vs tors. theta energy: -10.620
Dist. restrs. and SS energy: 3.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -176.207635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.207635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.603557 (E_RNA)
where:
Base-Base interactions energy: -116.652
where: short stacking energy: -46.967
Base-Backbone interact. energy: -0.365
local terms energy: -59.711105
where:
bonds (distance) C4'-P energy: -19.083
bonds (distance) P-C4' energy: -13.333
flat angles C4'-P-C4' energy: -9.696
flat angles P-C4'-P energy: -7.194
tors. eta vs tors. theta energy: -10.405
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -231.263649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.263649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.333714 (E_RNA)
where:
Base-Base interactions energy: -153.895
where: short stacking energy: -63.568
Base-Backbone interact. energy: -0.552
local terms energy: -76.887329
where:
bonds (distance) C4'-P energy: -18.608
bonds (distance) P-C4' energy: -13.525
flat angles C4'-P-C4' energy: -17.634
flat angles P-C4'-P energy: -10.720
tors. eta vs tors. theta energy: -16.400
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: 2
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -223.195711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.195711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.783546 (E_RNA)
where:
Base-Base interactions energy: -147.258
where: short stacking energy: -62.895
Base-Backbone interact. energy: -0.484
local terms energy: -76.070514
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -14.164
flat angles P-C4'-P energy: -11.292
tors. eta vs tors. theta energy: -18.466
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -201.562130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.562130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.012775 (E_RNA)
where:
Base-Base interactions energy: -130.199
where: short stacking energy: -49.263
Base-Backbone interact. energy: -0.410
local terms energy: -72.655832
where:
bonds (distance) C4'-P energy: -15.300
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -14.988
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: -9.751
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -193.639761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.639761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.137777 (E_RNA)
where:
Base-Base interactions energy: -127.101
where: short stacking energy: -47.863
Base-Backbone interact. energy: -0.534
local terms energy: -68.087436
where:
bonds (distance) C4'-P energy: -16.292
bonds (distance) P-C4' energy: -17.689
flat angles C4'-P-C4' energy: -14.732
flat angles P-C4'-P energy: -8.845
tors. eta vs tors. theta energy: -10.529
Dist. restrs. and SS energy: 1.498 (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: 6
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -163.027924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.027924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.096574 (E_RNA)
where:
Base-Base interactions energy: -102.868
where: short stacking energy: -38.069
Base-Backbone interact. energy: -1.112
local terms energy: -61.117244
where:
bonds (distance) C4'-P energy: -13.097
bonds (distance) P-C4' energy: -18.013
flat angles C4'-P-C4' energy: -14.252
flat angles P-C4'-P energy: -7.750
tors. eta vs tors. theta energy: -8.005
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -179.679960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.679960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.220568 (E_RNA)
where:
Base-Base interactions energy: -125.029
where: short stacking energy: -38.100
Base-Backbone interact. energy: -0.471
local terms energy: -54.720671
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -11.416
flat angles C4'-P-C4' energy: -14.674
flat angles P-C4'-P energy: -5.422
tors. eta vs tors. theta energy: -7.525
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: 4
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -158.298040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.298040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.514615 (E_RNA)
where:
Base-Base interactions energy: -99.094
where: short stacking energy: -24.740
Base-Backbone interact. energy: -0.766
local terms energy: -61.654628
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -15.449
flat angles C4'-P-C4' energy: -16.266
flat angles P-C4'-P energy: -7.568
tors. eta vs tors. theta energy: -7.814
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -158.827999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.827999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.326227 (E_RNA)
where:
Base-Base interactions energy: -108.364
where: short stacking energy: -37.894
Base-Backbone interact. energy: -0.246
local terms energy: -53.035685
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -15.496
flat angles C4'-P-C4' energy: -8.734
flat angles P-C4'-P energy: -9.078
tors. eta vs tors. theta energy: -6.101
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -223.420019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.420019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.169579 (E_RNA)
where:
Base-Base interactions energy: -151.503
where: short stacking energy: -64.981
Base-Backbone interact. energy: -0.437
local terms energy: -72.568308
where:
bonds (distance) C4'-P energy: -11.644
bonds (distance) P-C4' energy: -12.303
flat angles C4'-P-C4' energy: -16.523
flat angles P-C4'-P energy: -10.239
tors. eta vs tors. theta energy: -21.860
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -221.171612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.171612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.385288 (E_RNA)
where:
Base-Base interactions energy: -142.512
where: short stacking energy: -53.387
Base-Backbone interact. energy: -0.495
local terms energy: -78.670068
where:
bonds (distance) C4'-P energy: -19.120
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -13.416
flat angles P-C4'-P energy: -13.068
tors. eta vs tors. theta energy: -13.315
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -189.533324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.533324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.209031 (E_RNA)
where:
Base-Base interactions energy: -127.980
where: short stacking energy: -44.324
Base-Backbone interact. energy: -0.535
local terms energy: -63.625336
where:
bonds (distance) C4'-P energy: -14.496
bonds (distance) P-C4' energy: -10.417
flat angles C4'-P-C4' energy: -15.146
flat angles P-C4'-P energy: -14.111
tors. eta vs tors. theta energy: -9.455
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -181.215302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.215302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.184050 (E_RNA)
where:
Base-Base interactions energy: -122.670
where: short stacking energy: -51.745
Base-Backbone interact. energy: 1.123
local terms energy: -60.637356
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -14.533
flat angles C4'-P-C4' energy: -10.106
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: -5.831
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -201.998003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.998003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.341378 (E_RNA)
where:
Base-Base interactions energy: -132.713
where: short stacking energy: -52.685
Base-Backbone interact. energy: -0.269
local terms energy: -69.359548
where:
bonds (distance) C4'-P energy: -11.347
bonds (distance) P-C4' energy: -18.770
flat angles C4'-P-C4' energy: -13.393
flat angles P-C4'-P energy: -13.066
tors. eta vs tors. theta energy: -12.784
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -146.911586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.911586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.926166 (E_RNA)
where:
Base-Base interactions energy: -94.930
where: short stacking energy: -35.371
Base-Backbone interact. energy: -1.830
local terms energy: -54.166769
where:
bonds (distance) C4'-P energy: -10.158
bonds (distance) P-C4' energy: -15.686
flat angles C4'-P-C4' energy: -11.092
flat angles P-C4'-P energy: -11.762
tors. eta vs tors. theta energy: -5.468
Dist. restrs. and SS energy: 4.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -142.301707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.301707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.108657 (E_RNA)
where:
Base-Base interactions energy: -92.710
where: short stacking energy: -34.623
Base-Backbone interact. energy: -0.339
local terms energy: -52.521963
where:
bonds (distance) C4'-P energy: -11.051
bonds (distance) P-C4' energy: -11.459
flat angles C4'-P-C4' energy: -16.333
flat angles P-C4'-P energy: -7.272
tors. eta vs tors. theta energy: -6.406
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -149.071921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.071921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.075939 (E_RNA)
where:
Base-Base interactions energy: -101.995
where: short stacking energy: -38.304
Base-Backbone interact. energy: -0.201
local terms energy: -52.879767
where:
bonds (distance) C4'-P energy: -8.009
bonds (distance) P-C4' energy: -13.659
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -4.644
tors. eta vs tors. theta energy: -10.985
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -224.435816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.435816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.764551 (E_RNA)
where:
Base-Base interactions energy: -147.893
where: short stacking energy: -55.270
Base-Backbone interact. energy: -1.172
local terms energy: -76.685931
where:
bonds (distance) C4'-P energy: -15.717
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -16.761
flat angles P-C4'-P energy: -12.173
tors. eta vs tors. theta energy: -14.526
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -221.811523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.811523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.922009 (E_RNA)
where:
Base-Base interactions energy: -147.106
where: short stacking energy: -57.142
Base-Backbone interact. energy: -0.378
local terms energy: -74.458857
where:
bonds (distance) C4'-P energy: -15.500
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -15.889
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -13.319
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -185.424559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.424559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.623520 (E_RNA)
where:
Base-Base interactions energy: -126.736
where: short stacking energy: -47.416
Base-Backbone interact. energy: -0.545
local terms energy: -61.832964
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -17.417
flat angles C4'-P-C4' energy: -9.465
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -9.841
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.491 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -203.839529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.839529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.929337 (E_RNA)
where:
Base-Base interactions energy: -140.669
where: short stacking energy: -57.392
Base-Backbone interact. energy: -0.430
local terms energy: -62.829508
where:
bonds (distance) C4'-P energy: -14.827
bonds (distance) P-C4' energy: -14.155
flat angles C4'-P-C4' energy: -16.086
flat angles P-C4'-P energy: -2.865
tors. eta vs tors. theta energy: -14.896
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -181.805306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.805306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.371779 (E_RNA)
where:
Base-Base interactions energy: -124.974
where: short stacking energy: -51.117
Base-Backbone interact. energy: 3.624
local terms energy: -62.750691
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -16.383
flat angles C4'-P-C4' energy: -11.744
flat angles P-C4'-P energy: -3.692
tors. eta vs tors. theta energy: -12.299
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -193.571716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.571716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.023202 (E_RNA)
where:
Base-Base interactions energy: -129.365
where: short stacking energy: -46.092
Base-Backbone interact. energy: -1.704
local terms energy: -62.954290
where:
bonds (distance) C4'-P energy: -12.166
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -14.144
flat angles P-C4'-P energy: -11.088
tors. eta vs tors. theta energy: -8.712
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -147.500135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.500135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.052223 (E_RNA)
where:
Base-Base interactions energy: -99.528
where: short stacking energy: -35.111
Base-Backbone interact. energy: -0.955
local terms energy: -53.921125
where:
bonds (distance) C4'-P energy: -14.294
bonds (distance) P-C4' energy: -14.428
flat angles C4'-P-C4' energy: -14.313
flat angles P-C4'-P energy: -7.764
tors. eta vs tors. theta energy: -3.121
Dist. restrs. and SS energy: 6.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -160.421917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.421917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.775656 (E_RNA)
where:
Base-Base interactions energy: -101.483
where: short stacking energy: -31.298
Base-Backbone interact. energy: 0.457
local terms energy: -60.750291
where:
bonds (distance) C4'-P energy: -17.266
bonds (distance) P-C4' energy: -12.755
flat angles C4'-P-C4' energy: -13.028
flat angles P-C4'-P energy: -9.481
tors. eta vs tors. theta energy: -8.222
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -229.268264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.268264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.596540 (E_RNA)
where:
Base-Base interactions energy: -149.305
where: short stacking energy: -63.607
Base-Backbone interact. energy: -0.429
local terms energy: -80.376153
where:
bonds (distance) C4'-P energy: -15.410
bonds (distance) P-C4' energy: -18.319
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -12.637
tors. eta vs tors. theta energy: -16.726
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -226.520981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.520981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.591494 (E_RNA)
where:
Base-Base interactions energy: -145.417
where: short stacking energy: -59.394
Base-Backbone interact. energy: -0.522
local terms energy: -81.128864
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -13.490
flat angles C4'-P-C4' energy: -19.271
flat angles P-C4'-P energy: -10.683
tors. eta vs tors. theta energy: -20.443
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -209.900204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.900204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.187953 (E_RNA)
where:
Base-Base interactions energy: -138.881
where: short stacking energy: -57.071
Base-Backbone interact. energy: -0.447
local terms energy: -70.860531
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -14.866
flat angles C4'-P-C4' energy: -13.014
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -13.624
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: 1
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -186.652633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.652633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.020685 (E_RNA)
where:
Base-Base interactions energy: -124.684
where: short stacking energy: -47.325
Base-Backbone interact. energy: -0.710
local terms energy: -65.461415
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -13.679
flat angles P-C4'-P energy: -9.088
tors. eta vs tors. theta energy: -9.049
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -198.750713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.750713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.634792 (E_RNA)
where:
Base-Base interactions energy: -133.990
where: short stacking energy: -49.485
Base-Backbone interact. energy: 0.634
local terms energy: -66.278823
where:
bonds (distance) C4'-P energy: -10.960
bonds (distance) P-C4' energy: -20.081
flat angles C4'-P-C4' energy: -11.118
flat angles P-C4'-P energy: -9.536
tors. eta vs tors. theta energy: -14.583
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: 6, replica: 7
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -177.099091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.099091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.471359 (E_RNA)
where:
Base-Base interactions energy: -113.700
where: short stacking energy: -41.312
Base-Backbone interact. energy: -0.629
local terms energy: -66.970695
where:
bonds (distance) C4'-P energy: -15.855
bonds (distance) P-C4' energy: -16.453
flat angles C4'-P-C4' energy: -15.547
flat angles P-C4'-P energy: -8.982
tors. eta vs tors. theta energy: -10.134
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -189.136420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.136420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.151949 (E_RNA)
where:
Base-Base interactions energy: -119.904
where: short stacking energy: -42.833
Base-Backbone interact. energy: -0.410
local terms energy: -68.837943
where:
bonds (distance) C4'-P energy: -17.486
bonds (distance) P-C4' energy: -14.631
flat angles C4'-P-C4' energy: -17.673
flat angles P-C4'-P energy: -10.149
tors. eta vs tors. theta energy: -8.900
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: 8, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -139.786246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.279959 (E_RNA)
where:
Base-Base interactions energy: -94.171
where: short stacking energy: -24.268
Base-Backbone interact. energy: -0.840
local terms energy: -48.346852
where:
bonds (distance) C4'-P energy: -8.854
bonds (distance) P-C4' energy: -18.580
flat angles C4'-P-C4' energy: -15.099
flat angles P-C4'-P energy: -0.326
tors. eta vs tors. theta energy: -5.488
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -238.351558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.351558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.587082 (E_RNA)
where:
Base-Base interactions energy: -157.027
where: short stacking energy: -68.869
Base-Backbone interact. energy: -0.219
local terms energy: -81.341048
where:
bonds (distance) C4'-P energy: -16.019
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -18.746
flat angles P-C4'-P energy: -11.873
tors. eta vs tors. theta energy: -17.877
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: 2
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -239.828831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.828831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.061117 (E_RNA)
where:
Base-Base interactions energy: -155.198
where: short stacking energy: -65.770
Base-Backbone interact. energy: -0.304
local terms energy: -84.739732
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -18.171
flat angles C4'-P-C4' energy: -15.507
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -22.742
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -215.244732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.244732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.832223 (E_RNA)
where:
Base-Base interactions energy: -142.548
where: short stacking energy: -57.796
Base-Backbone interact. energy: 1.707
local terms energy: -74.991391
where:
bonds (distance) C4'-P energy: -13.304
bonds (distance) P-C4' energy: -15.752
flat angles C4'-P-C4' energy: -18.198
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -16.350
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: 335
Temperature: 1.092857
Total energy: -195.741630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.741630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.112113 (E_RNA)
where:
Base-Base interactions energy: -128.992
where: short stacking energy: -39.848
Base-Backbone interact. energy: -0.630
local terms energy: -66.490687
where:
bonds (distance) C4'-P energy: -14.559
bonds (distance) P-C4' energy: -17.763
flat angles C4'-P-C4' energy: -15.463
flat angles P-C4'-P energy: -8.575
tors. eta vs tors. theta energy: -10.130
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -172.622702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.622702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.982408 (E_RNA)
where:
Base-Base interactions energy: -110.084
where: short stacking energy: -34.648
Base-Backbone interact. energy: 1.388
local terms energy: -65.159066
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -17.884
flat angles C4'-P-C4' energy: -9.868
flat angles P-C4'-P energy: -9.683
tors. eta vs tors. theta energy: -9.439
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -191.281437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.281437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.963315 (E_RNA)
where:
Base-Base interactions energy: -127.327
where: short stacking energy: -43.459
Base-Backbone interact. energy: -0.277
local terms energy: -64.359137
where:
bonds (distance) C4'-P energy: -15.190
bonds (distance) P-C4' energy: -12.088
flat angles C4'-P-C4' energy: -17.590
flat angles P-C4'-P energy: -8.393
tors. eta vs tors. theta energy: -11.098
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -169.615250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.615250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.618460 (E_RNA)
where:
Base-Base interactions energy: -117.825
where: short stacking energy: -40.323
Base-Backbone interact. energy: -0.968
local terms energy: -57.068656
where:
bonds (distance) C4'-P energy: -10.908
bonds (distance) P-C4' energy: -14.489
flat angles C4'-P-C4' energy: -6.438
flat angles P-C4'-P energy: -9.557
tors. eta vs tors. theta energy: -15.675
Dist. restrs. and SS energy: 6.003 (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: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -115.419322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.419322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.747170 (E_RNA)
where:
Base-Base interactions energy: -69.901
where: short stacking energy: -22.990
Base-Backbone interact. energy: -0.479
local terms energy: -53.366876
where:
bonds (distance) C4'-P energy: -16.545
bonds (distance) P-C4' energy: -14.193
flat angles C4'-P-C4' energy: -13.249
flat angles P-C4'-P energy: -5.423
tors. eta vs tors. theta energy: -3.956
Dist. restrs. and SS energy: 8.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -240.660374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.660374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.075255 (E_RNA)
where:
Base-Base interactions energy: -158.894
where: short stacking energy: -73.456
Base-Backbone interact. energy: -0.596
local terms energy: -82.225384
where:
bonds (distance) C4'-P energy: -13.955
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -15.579
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: -18.204
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -232.675040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.675040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.956382 (E_RNA)
where:
Base-Base interactions energy: -150.677
where: short stacking energy: -66.464
Base-Backbone interact. energy: -0.158
local terms energy: -83.616580
where:
bonds (distance) C4'-P energy: -14.223
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -16.525
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -17.566
Dist. restrs. and SS energy: 0.281 (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: 3
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -216.834147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.834147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.164967 (E_RNA)
where:
Base-Base interactions energy: -138.670
where: short stacking energy: -54.302
Base-Backbone interact. energy: -0.699
local terms energy: -77.796597
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -14.431
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -13.832
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -202.766569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.766569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.898578 (E_RNA)
where:
Base-Base interactions energy: -133.089
where: short stacking energy: -44.229
Base-Backbone interact. energy: -0.731
local terms energy: -69.078012
where:
bonds (distance) C4'-P energy: -15.253
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -12.845
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: -10.008
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -198.651300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.651300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.059816 (E_RNA)
where:
Base-Base interactions energy: -136.116
where: short stacking energy: -50.829
Base-Backbone interact. energy: -0.488
local terms energy: -62.455675
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -14.966
flat angles C4'-P-C4' energy: -15.246
flat angles P-C4'-P energy: -8.726
tors. eta vs tors. theta energy: -8.870
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -164.510608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.510608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.346245 (E_RNA)
where:
Base-Base interactions energy: -103.539
where: short stacking energy: -37.114
Base-Backbone interact. energy: -0.929
local terms energy: -64.126772
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -18.968
flat angles C4'-P-C4' energy: -15.894
flat angles P-C4'-P energy: -9.481
tors. eta vs tors. theta energy: -4.286
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -180.448367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.448367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.373878 (E_RNA)
where:
Base-Base interactions energy: -133.745
where: short stacking energy: -53.660
Base-Backbone interact. energy: -0.514
local terms energy: -49.600372
where:
bonds (distance) C4'-P energy: -10.448
bonds (distance) P-C4' energy: -12.931
flat angles C4'-P-C4' energy: -7.332
flat angles P-C4'-P energy: -10.145
tors. eta vs tors. theta energy: -8.744
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -92.796437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.796437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.281903 (E_RNA)
where:
Base-Base interactions energy: -50.970
where: short stacking energy: -13.703
Base-Backbone interact. energy: 0.871
local terms energy: -57.182513
where:
bonds (distance) C4'-P energy: -13.354
bonds (distance) P-C4' energy: -13.378
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -5.304
Dist. restrs. and SS energy: 14.485 (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: 5
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -237.605261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.605261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.665432 (E_RNA)
where:
Base-Base interactions energy: -155.294
where: short stacking energy: -69.470
Base-Backbone interact. energy: -0.693
local terms energy: -82.028226
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -16.060
flat angles P-C4'-P energy: -13.553
tors. eta vs tors. theta energy: -17.382
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -226.573161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.573161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.326763 (E_RNA)
where:
Base-Base interactions energy: -155.853
where: short stacking energy: -70.793
Base-Backbone interact. energy: -0.365
local terms energy: -72.494684
where:
bonds (distance) C4'-P energy: -16.414
bonds (distance) P-C4' energy: -16.281
flat angles C4'-P-C4' energy: -11.558
flat angles P-C4'-P energy: -10.105
tors. eta vs tors. theta energy: -18.137
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -210.823573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.823573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.875923 (E_RNA)
where:
Base-Base interactions energy: -143.003
where: short stacking energy: -54.247
Base-Backbone interact. energy: -0.481
local terms energy: -67.392661
where:
bonds (distance) C4'-P energy: -17.112
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -12.124
flat angles P-C4'-P energy: -8.089
tors. eta vs tors. theta energy: -12.425
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -202.674619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.674619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.862443 (E_RNA)
where:
Base-Base interactions energy: -136.197
where: short stacking energy: -57.011
Base-Backbone interact. energy: -1.204
local terms energy: -67.273683
where:
bonds (distance) C4'-P energy: -15.001
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -15.234
flat angles P-C4'-P energy: -10.242
tors. eta vs tors. theta energy: -10.218
Dist. restrs. and SS energy: 1.188 (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: 8
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -189.815472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.815472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.539457 (E_RNA)
where:
Base-Base interactions energy: -120.983
where: short stacking energy: -48.506
Base-Backbone interact. energy: -0.937
local terms energy: -68.619211
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -17.040
flat angles C4'-P-C4' energy: -11.257
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -14.900
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: 6, replica: 7
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -175.541950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.541950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.728917 (E_RNA)
where:
Base-Base interactions energy: -111.456
where: short stacking energy: -39.285
Base-Backbone interact. energy: 0.744
local terms energy: -68.733018
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -11.599
flat angles P-C4'-P energy: -11.371
tors. eta vs tors. theta energy: -13.360
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -157.672192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.672192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.848131 (E_RNA)
where:
Base-Base interactions energy: -109.209
where: short stacking energy: -37.442
Base-Backbone interact. energy: -0.790
local terms energy: -51.848431
where:
bonds (distance) C4'-P energy: -15.134
bonds (distance) P-C4' energy: -18.128
flat angles C4'-P-C4' energy: -10.438
flat angles P-C4'-P energy: -3.377
tors. eta vs tors. theta energy: -4.772
Dist. restrs. and SS energy: 4.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -97.455830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.455830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.332630 (E_RNA)
where:
Base-Base interactions energy: -61.166
where: short stacking energy: -27.446
Base-Backbone interact. energy: -0.729
local terms energy: -45.508263
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -13.681
flat angles C4'-P-C4' energy: -10.966
flat angles P-C4'-P energy: -5.163
tors. eta vs tors. theta energy: -2.985
Dist. restrs. and SS energy: 9.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -230.524774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.524774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.919750 (E_RNA)
where:
Base-Base interactions energy: -162.307
where: short stacking energy: -70.261
Base-Backbone interact. energy: -0.347
local terms energy: -69.603351
where:
bonds (distance) C4'-P energy: -14.887
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -8.764
flat angles P-C4'-P energy: -8.886
tors. eta vs tors. theta energy: -18.901
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -235.336337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.336337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.633757 (E_RNA)
where:
Base-Base interactions energy: -163.318
where: short stacking energy: -74.367
Base-Backbone interact. energy: -0.756
local terms energy: -73.629489
where:
bonds (distance) C4'-P energy: -13.160
bonds (distance) P-C4' energy: -16.759
flat angles C4'-P-C4' energy: -13.393
flat angles P-C4'-P energy: -9.753
tors. eta vs tors. theta energy: -20.565
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -198.400750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.400750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.196943 (E_RNA)
where:
Base-Base interactions energy: -125.248
where: short stacking energy: -45.701
Base-Backbone interact. energy: -0.662
local terms energy: -73.442026
where:
bonds (distance) C4'-P energy: -16.803
bonds (distance) P-C4' energy: -18.963
flat angles C4'-P-C4' energy: -14.723
flat angles P-C4'-P energy: -14.198
tors. eta vs tors. theta energy: -8.754
Dist. restrs. and SS energy: 0.796 (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: 3
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -210.914267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.914267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.242187 (E_RNA)
where:
Base-Base interactions energy: -145.119
where: short stacking energy: -59.748
Base-Backbone interact. energy: 0.121
local terms energy: -66.512083
where:
bonds (distance) C4'-P energy: -16.570
bonds (distance) P-C4' energy: -13.558
flat angles C4'-P-C4' energy: -14.056
flat angles P-C4'-P energy: -8.005
tors. eta vs tors. theta energy: -14.323
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -180.104519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.104519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.270061 (E_RNA)
where:
Base-Base interactions energy: -116.126
where: short stacking energy: -40.031
Base-Backbone interact. energy: -0.249
local terms energy: -63.894197
where:
bonds (distance) C4'-P energy: -14.143
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -14.150
flat angles P-C4'-P energy: -11.464
tors. eta vs tors. theta energy: -8.051
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: 7
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -170.683311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.683311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.366548 (E_RNA)
where:
Base-Base interactions energy: -114.375
where: short stacking energy: -46.226
Base-Backbone interact. energy: -0.390
local terms energy: -57.602260
where:
bonds (distance) C4'-P energy: -11.363
bonds (distance) P-C4' energy: -13.494
flat angles C4'-P-C4' energy: -12.521
flat angles P-C4'-P energy: -9.050
tors. eta vs tors. theta energy: -11.175
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -162.232756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.232756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.438758 (E_RNA)
where:
Base-Base interactions energy: -104.987
where: short stacking energy: -37.026
Base-Backbone interact. energy: -0.335
local terms energy: -60.117256
where:
bonds (distance) C4'-P energy: -10.466
bonds (distance) P-C4' energy: -22.467
flat angles C4'-P-C4' energy: -14.872
flat angles P-C4'-P energy: -0.653
tors. eta vs tors. theta energy: -11.660
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -122.892719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.892719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.705119 (E_RNA)
where:
Base-Base interactions energy: -93.962
where: short stacking energy: -34.543
Base-Backbone interact. energy: -0.773
local terms energy: -40.586377
where:
bonds (distance) C4'-P energy: -5.967
bonds (distance) P-C4' energy: -9.385
flat angles C4'-P-C4' energy: -10.276
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -2.204
Dist. restrs. and SS energy: 8.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.617 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -235.903650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.903650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.088305 (E_RNA)
where:
Base-Base interactions energy: -162.471
where: short stacking energy: -70.061
Base-Backbone interact. energy: -0.416
local terms energy: -76.491684
where:
bonds (distance) C4'-P energy: -12.683
bonds (distance) P-C4' energy: -10.310
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -22.754
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.290 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -232.058900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.058900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.126107 (E_RNA)
where:
Base-Base interactions energy: -152.556
where: short stacking energy: -65.118
Base-Backbone interact. energy: -0.346
local terms energy: -80.020398
where:
bonds (distance) C4'-P energy: -15.998
bonds (distance) P-C4' energy: -17.084
flat angles C4'-P-C4' energy: -17.978
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -17.221
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -202.366625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.366625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.629890 (E_RNA)
where:
Base-Base interactions energy: -133.974
where: short stacking energy: -51.754
Base-Backbone interact. energy: -1.555
local terms energy: -68.255651
where:
bonds (distance) C4'-P energy: -12.595
bonds (distance) P-C4' energy: -13.006
flat angles C4'-P-C4' energy: -16.320
flat angles P-C4'-P energy: -12.093
tors. eta vs tors. theta energy: -14.242
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -200.499711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.499711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.043073 (E_RNA)
where:
Base-Base interactions energy: -128.804
where: short stacking energy: -50.403
Base-Backbone interact. energy: -0.664
local terms energy: -71.575461
where:
bonds (distance) C4'-P energy: -14.928
bonds (distance) P-C4' energy: -17.096
flat angles C4'-P-C4' energy: -14.510
flat angles P-C4'-P energy: -12.176
tors. eta vs tors. theta energy: -12.865
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -160.657289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.657289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.810975 (E_RNA)
where:
Base-Base interactions energy: -100.902
where: short stacking energy: -33.214
Base-Backbone interact. energy: -0.522
local terms energy: -61.387316
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -13.572
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -3.698
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: 6, replica: 7
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -191.507775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.507775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.252476 (E_RNA)
where:
Base-Base interactions energy: -126.804
where: short stacking energy: -54.532
Base-Backbone interact. energy: -0.668
local terms energy: -65.780426
where:
bonds (distance) C4'-P energy: -13.320
bonds (distance) P-C4' energy: -13.124
flat angles C4'-P-C4' energy: -12.582
flat angles P-C4'-P energy: -12.075
tors. eta vs tors. theta energy: -14.679
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -150.639557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.639557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.100026 (E_RNA)
where:
Base-Base interactions energy: -101.223
where: short stacking energy: -30.017
Base-Backbone interact. energy: -0.633
local terms energy: -50.244069
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -11.749
flat angles C4'-P-C4' energy: -9.837
flat angles P-C4'-P energy: -7.639
tors. eta vs tors. theta energy: -5.670
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -153.232900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.232900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.471601 (E_RNA)
where:
Base-Base interactions energy: -103.616
where: short stacking energy: -49.908
Base-Backbone interact. energy: -1.403
local terms energy: -57.345996
where:
bonds (distance) C4'-P energy: -12.327
bonds (distance) P-C4' energy: -15.272
flat angles C4'-P-C4' energy: -8.631
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -9.509
Dist. restrs. and SS energy: 8.239 (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: 2
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -241.125091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.125091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.128889 (E_RNA)
where:
Base-Base interactions energy: -163.049
where: short stacking energy: -72.804
Base-Backbone interact. energy: -0.398
local terms energy: -81.531687
where:
bonds (distance) C4'-P energy: -16.095
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -17.182
flat angles P-C4'-P energy: -9.238
tors. eta vs tors. theta energy: -21.188
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.850 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -228.039535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.039535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.328842 (E_RNA)
where:
Base-Base interactions energy: -147.957
where: short stacking energy: -61.487
Base-Backbone interact. energy: -0.527
local terms energy: -81.796984
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -19.144
flat angles C4'-P-C4' energy: -17.145
flat angles P-C4'-P energy: -12.880
tors. eta vs tors. theta energy: -17.077
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -214.863468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.863468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.892564 (E_RNA)
where:
Base-Base interactions energy: -138.901
where: short stacking energy: -51.941
Base-Backbone interact. energy: -0.798
local terms energy: -75.193690
where:
bonds (distance) C4'-P energy: -17.304
bonds (distance) P-C4' energy: -14.857
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: -12.856
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -207.066891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.066891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.582888 (E_RNA)
where:
Base-Base interactions energy: -135.102
where: short stacking energy: -53.234
Base-Backbone interact. energy: -0.606
local terms energy: -71.874926
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -13.699
flat angles C4'-P-C4' energy: -13.478
flat angles P-C4'-P energy: -13.440
tors. eta vs tors. theta energy: -13.686
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -202.057716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.057716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.312481 (E_RNA)
where:
Base-Base interactions energy: -130.730
where: short stacking energy: -56.940
Base-Backbone interact. energy: -0.300
local terms energy: -72.682075
where:
bonds (distance) C4'-P energy: -12.219
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -15.204
flat angles P-C4'-P energy: -11.175
tors. eta vs tors. theta energy: -16.074
Dist. restrs. and SS energy: 1.255 (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: 8
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -184.270751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.270751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.470760 (E_RNA)
where:
Base-Base interactions energy: -124.154
where: short stacking energy: -43.366
Base-Backbone interact. energy: -0.300
local terms energy: -60.016498
where:
bonds (distance) C4'-P energy: -13.602
bonds (distance) P-C4' energy: -14.720
flat angles C4'-P-C4' energy: -12.942
flat angles P-C4'-P energy: -7.853
tors. eta vs tors. theta energy: -10.900
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -176.397286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.225530 (E_RNA)
where:
Base-Base interactions energy: -121.143
where: short stacking energy: -40.767
Base-Backbone interact. energy: -0.976
local terms energy: -55.105642
where:
bonds (distance) C4'-P energy: -9.937
bonds (distance) P-C4' energy: -18.408
flat angles C4'-P-C4' energy: -13.497
flat angles P-C4'-P energy: -5.372
tors. eta vs tors. theta energy: -7.891
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -129.223265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.223265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.709154 (E_RNA)
where:
Base-Base interactions energy: -92.650
where: short stacking energy: -31.977
Base-Backbone interact. energy: -0.490
local terms energy: -47.370822
where:
bonds (distance) C4'-P energy: -12.169
bonds (distance) P-C4' energy: -14.013
flat angles C4'-P-C4' energy: -6.866
flat angles P-C4'-P energy: -7.663
tors. eta vs tors. theta energy: -6.660
Dist. restrs. and SS energy: 8.486 (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: 2
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -239.358481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.358481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.630823 (E_RNA)
where:
Base-Base interactions energy: -165.267
where: short stacking energy: -74.398
Base-Backbone interact. energy: -0.257
local terms energy: -78.024332
where:
bonds (distance) C4'-P energy: -13.146
bonds (distance) P-C4' energy: -20.604
flat angles C4'-P-C4' energy: -13.978
flat angles P-C4'-P energy: -10.237
tors. eta vs tors. theta energy: -20.059
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.918 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -230.259531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.259531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.688535 (E_RNA)
where:
Base-Base interactions energy: -148.403
where: short stacking energy: -61.833
Base-Backbone interact. energy: -0.624
local terms energy: -82.467683
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -16.739
flat angles P-C4'-P energy: -14.221
tors. eta vs tors. theta energy: -16.660
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -214.490674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.490674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.686724 (E_RNA)
where:
Base-Base interactions energy: -138.932
where: short stacking energy: -53.595
Base-Backbone interact. energy: -0.921
local terms energy: -74.833655
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -15.777
flat angles P-C4'-P energy: -11.261
tors. eta vs tors. theta energy: -14.744
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -203.883413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.883413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.122317 (E_RNA)
where:
Base-Base interactions energy: -134.938
where: short stacking energy: -49.458
Base-Backbone interact. energy: 2.045
local terms energy: -71.764821
where:
bonds (distance) C4'-P energy: -13.452
bonds (distance) P-C4' energy: -17.155
flat angles C4'-P-C4' energy: -13.914
flat angles P-C4'-P energy: -12.981
tors. eta vs tors. theta energy: -14.263
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -189.711501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.711501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.219911 (E_RNA)
where:
Base-Base interactions energy: -120.766
where: short stacking energy: -50.712
Base-Backbone interact. energy: 0.715
local terms energy: -72.169021
where:
bonds (distance) C4'-P energy: -13.813
bonds (distance) P-C4' energy: -14.220
flat angles C4'-P-C4' energy: -18.122
flat angles P-C4'-P energy: -10.244
tors. eta vs tors. theta energy: -15.771
Dist. restrs. and SS energy: 2.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -172.430205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.430205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.479367 (E_RNA)
where:
Base-Base interactions energy: -123.391
where: short stacking energy: -40.117
Base-Backbone interact. energy: 0.451
local terms energy: -52.088509
where:
bonds (distance) C4'-P energy: -12.672
bonds (distance) P-C4' energy: -14.698
flat angles C4'-P-C4' energy: -7.955
flat angles P-C4'-P energy: -5.978
tors. eta vs tors. theta energy: -10.786
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -172.277228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.277228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.482709 (E_RNA)
where:
Base-Base interactions energy: -110.278
where: short stacking energy: -44.645
Base-Backbone interact. energy: -0.210
local terms energy: -61.994409
where:
bonds (distance) C4'-P energy: -12.394
bonds (distance) P-C4' energy: -12.766
flat angles C4'-P-C4' energy: -17.158
flat angles P-C4'-P energy: -10.026
tors. eta vs tors. theta energy: -9.651
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -138.103505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.103505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.032753 (E_RNA)
where:
Base-Base interactions energy: -91.826
where: short stacking energy: -34.750
Base-Backbone interact. energy: -1.865
local terms energy: -53.341877
where:
bonds (distance) C4'-P energy: -11.218
bonds (distance) P-C4' energy: -16.094
flat angles C4'-P-C4' energy: -14.114
flat angles P-C4'-P energy: -5.753
tors. eta vs tors. theta energy: -6.163
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: 1, replica: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -227.274631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.274631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.335368 (E_RNA)
where:
Base-Base interactions energy: -150.754
where: short stacking energy: -64.935
Base-Backbone interact. energy: -0.389
local terms energy: -76.913295
where:
bonds (distance) C4'-P energy: -12.696
bonds (distance) P-C4' energy: -18.661
flat angles C4'-P-C4' energy: -18.369
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -16.082
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -235.225148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.225148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.468448 (E_RNA)
where:
Base-Base interactions energy: -157.423
where: short stacking energy: -74.627
Base-Backbone interact. energy: -0.298
local terms energy: -80.298388
where:
bonds (distance) C4'-P energy: -16.299
bonds (distance) P-C4' energy: -19.283
flat angles C4'-P-C4' energy: -10.267
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -22.168
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -211.397985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.397985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.466994 (E_RNA)
where:
Base-Base interactions energy: -139.941
where: short stacking energy: -52.728
Base-Backbone interact. energy: -0.848
local terms energy: -70.677419
where:
bonds (distance) C4'-P energy: -15.143
bonds (distance) P-C4' energy: -10.489
flat angles C4'-P-C4' energy: -17.653
flat angles P-C4'-P energy: -14.016
tors. eta vs tors. theta energy: -13.377
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -214.159814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.159814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.239245 (E_RNA)
where:
Base-Base interactions energy: -147.564
where: short stacking energy: -63.762
Base-Backbone interact. energy: -0.363
local terms energy: -66.527519
where:
bonds (distance) C4'-P energy: -13.238
bonds (distance) P-C4' energy: -16.386
flat angles C4'-P-C4' energy: -14.294
flat angles P-C4'-P energy: -4.461
tors. eta vs tors. theta energy: -18.149
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -200.869418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.869418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.939398 (E_RNA)
where:
Base-Base interactions energy: -138.576
where: short stacking energy: -54.985
Base-Backbone interact. energy: -0.505
local terms energy: -63.999158
where:
bonds (distance) C4'-P energy: -16.236
bonds (distance) P-C4' energy: -12.336
flat angles C4'-P-C4' energy: -13.371
flat angles P-C4'-P energy: -9.777
tors. eta vs tors. theta energy: -12.279
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -179.811669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.811669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.266667 (E_RNA)
where:
Base-Base interactions energy: -115.249
where: short stacking energy: -38.457
Base-Backbone interact. energy: -0.360
local terms energy: -68.205795
where:
bonds (distance) C4'-P energy: -15.155
bonds (distance) P-C4' energy: -14.045
flat angles C4'-P-C4' energy: -15.883
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -9.852
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.548 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -149.258966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.258966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.834056 (E_RNA)
where:
Base-Base interactions energy: -100.911
where: short stacking energy: -37.708
Base-Backbone interact. energy: -1.083
local terms energy: -52.840596
where:
bonds (distance) C4'-P energy: -13.876
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -7.907
flat angles P-C4'-P energy: -8.513
tors. eta vs tors. theta energy: -5.590
Dist. restrs. and SS energy: 5.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -155.054705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.054705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.374445 (E_RNA)
where:
Base-Base interactions energy: -110.508
where: short stacking energy: -35.109
Base-Backbone interact. energy: -0.409
local terms energy: -44.457125
where:
bonds (distance) C4'-P energy: -12.509
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -6.049
flat angles P-C4'-P energy: -4.036
tors. eta vs tors. theta energy: -6.235
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -233.925642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.925642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.321790 (E_RNA)
where:
Base-Base interactions energy: -156.773
where: short stacking energy: -72.697
Base-Backbone interact. energy: -0.539
local terms energy: -77.315411
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -16.776
flat angles C4'-P-C4' energy: -15.015
flat angles P-C4'-P energy: -10.175
tors. eta vs tors. theta energy: -18.916
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -231.461440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.461440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.531690 (E_RNA)
where:
Base-Base interactions energy: -161.731
where: short stacking energy: -71.677
Base-Backbone interact. energy: -0.172
local terms energy: -73.356723
where:
bonds (distance) C4'-P energy: -15.230
bonds (distance) P-C4' energy: -13.851
flat angles C4'-P-C4' energy: -14.399
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -23.165
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.728 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -203.726433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.726433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.139056 (E_RNA)
where:
Base-Base interactions energy: -132.028
where: short stacking energy: -53.177
Base-Backbone interact. energy: 0.036
local terms energy: -72.146956
where:
bonds (distance) C4'-P energy: -16.093
bonds (distance) P-C4' energy: -15.710
flat angles C4'-P-C4' energy: -14.177
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -12.726
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -225.371342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.371342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.054028 (E_RNA)
where:
Base-Base interactions energy: -149.229
where: short stacking energy: -66.917
Base-Backbone interact. energy: -0.713
local terms energy: -76.721202
where:
bonds (distance) C4'-P energy: -12.501
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -14.009
flat angles P-C4'-P energy: -12.896
tors. eta vs tors. theta energy: -19.818
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -204.865279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.865279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.337292 (E_RNA)
where:
Base-Base interactions energy: -132.791
where: short stacking energy: -56.884
Base-Backbone interact. energy: -0.866
local terms energy: -72.138976
where:
bonds (distance) C4'-P energy: -16.420
bonds (distance) P-C4' energy: -17.487
flat angles C4'-P-C4' energy: -16.015
flat angles P-C4'-P energy: -6.863
tors. eta vs tors. theta energy: -15.355
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -179.100826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.100826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.978350 (E_RNA)
where:
Base-Base interactions energy: -116.626
where: short stacking energy: -45.662
Base-Backbone interact. energy: -0.905
local terms energy: -63.447958
where:
bonds (distance) C4'-P energy: -15.309
bonds (distance) P-C4' energy: -11.568
flat angles C4'-P-C4' energy: -15.735
flat angles P-C4'-P energy: -10.745
tors. eta vs tors. theta energy: -10.091
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -138.159381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.159381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.872371 (E_RNA)
where:
Base-Base interactions energy: -98.260
where: short stacking energy: -36.199
Base-Backbone interact. energy: 0.531
local terms energy: -49.381460
where:
bonds (distance) C4'-P energy: -3.174
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -12.731
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: -2.459
Dist. restrs. and SS energy: 6.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -164.128959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.128959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.073507 (E_RNA)
where:
Base-Base interactions energy: -116.656
where: short stacking energy: -50.014
Base-Backbone interact. energy: -0.800
local terms energy: -47.617919
where:
bonds (distance) C4'-P energy: -6.916
bonds (distance) P-C4' energy: -13.653
flat angles C4'-P-C4' energy: -10.656
flat angles P-C4'-P energy: -7.167
tors. eta vs tors. theta energy: -9.226
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: 1, replica: 5
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -232.782355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.782355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.394367 (E_RNA)
where:
Base-Base interactions energy: -159.722
where: short stacking energy: -66.605
Base-Backbone interact. energy: -0.678
local terms energy: -72.994509
where:
bonds (distance) C4'-P energy: -16.933
bonds (distance) P-C4' energy: -14.404
flat angles C4'-P-C4' energy: -16.655
flat angles P-C4'-P energy: -7.428
tors. eta vs tors. theta energy: -17.574
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -232.336988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.336988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.643405 (E_RNA)
where:
Base-Base interactions energy: -153.702
where: short stacking energy: -64.011
Base-Backbone interact. energy: -0.242
local terms energy: -80.385305
where:
bonds (distance) C4'-P energy: -14.864
bonds (distance) P-C4' energy: -16.962
flat angles C4'-P-C4' energy: -18.151
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -17.945
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -212.146033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.146033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.424124 (E_RNA)
where:
Base-Base interactions energy: -144.406
where: short stacking energy: -57.758
Base-Backbone interact. energy: -0.668
local terms energy: -67.350774
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -10.413
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -11.515
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -214.603358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.603358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.877910 (E_RNA)
where:
Base-Base interactions energy: -142.195
where: short stacking energy: -63.211
Base-Backbone interact. energy: -0.255
local terms energy: -72.763974
where:
bonds (distance) C4'-P energy: -12.711
bonds (distance) P-C4' energy: -16.513
flat angles C4'-P-C4' energy: -15.673
flat angles P-C4'-P energy: -12.436
tors. eta vs tors. theta energy: -15.431
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -192.184008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.184008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.334258 (E_RNA)
where:
Base-Base interactions energy: -130.480
where: short stacking energy: -52.790
Base-Backbone interact. energy: -0.614
local terms energy: -62.233205
where:
bonds (distance) C4'-P energy: -9.202
bonds (distance) P-C4' energy: -17.557
flat angles C4'-P-C4' energy: -13.688
flat angles P-C4'-P energy: -9.469
tors. eta vs tors. theta energy: -12.317
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -190.430801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.430801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.805307 (E_RNA)
where:
Base-Base interactions energy: -125.280
where: short stacking energy: -48.316
Base-Backbone interact. energy: -0.774
local terms energy: -66.418815
where:
bonds (distance) C4'-P energy: -15.895
bonds (distance) P-C4' energy: -14.511
flat angles C4'-P-C4' energy: -10.475
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -11.513
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -176.693456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.693456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.851034 (E_RNA)
where:
Base-Base interactions energy: -112.902
where: short stacking energy: -43.219
Base-Backbone interact. energy: -0.128
local terms energy: -65.820457
where:
bonds (distance) C4'-P energy: -12.666
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -14.502
flat angles P-C4'-P energy: -8.935
tors. eta vs tors. theta energy: -11.496
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -122.092357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.092357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.267453 (E_RNA)
where:
Base-Base interactions energy: -68.167
where: short stacking energy: -26.678
Base-Backbone interact. energy: -0.941
local terms energy: -57.538865
where:
bonds (distance) C4'-P energy: -13.681
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -5.976
flat angles P-C4'-P energy: -12.500
tors. eta vs tors. theta energy: -7.588
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -234.054117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.054117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.249660 (E_RNA)
where:
Base-Base interactions energy: -149.428
where: short stacking energy: -62.302
Base-Backbone interact. energy: -0.657
local terms energy: -87.890315
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -19.097
flat angles C4'-P-C4' energy: -18.579
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -18.912
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.726 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -228.110613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.110613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.522080 (E_RNA)
where:
Base-Base interactions energy: -145.945
where: short stacking energy: -60.127
Base-Backbone interact. energy: -0.325
local terms energy: -84.160747
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -16.755
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -15.263
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -201.199423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.199423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.545310 (E_RNA)
where:
Base-Base interactions energy: -133.112
where: short stacking energy: -57.110
Base-Backbone interact. energy: -0.544
local terms energy: -67.889244
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -16.113
flat angles C4'-P-C4' energy: -11.967
flat angles P-C4'-P energy: -10.308
tors. eta vs tors. theta energy: -10.613
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: 4, replica: 7
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -221.722015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.722015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.002515 (E_RNA)
where:
Base-Base interactions energy: -142.987
where: short stacking energy: -61.114
Base-Backbone interact. energy: -0.514
local terms energy: -79.396141
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -16.259
flat angles C4'-P-C4' energy: -12.982
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -17.873
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -190.119858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.119858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.157110 (E_RNA)
where:
Base-Base interactions energy: -128.783
where: short stacking energy: -43.609
Base-Backbone interact. energy: -0.980
local terms energy: -60.394021
where:
bonds (distance) C4'-P energy: -15.730
bonds (distance) P-C4' energy: -12.968
flat angles C4'-P-C4' energy: -13.199
flat angles P-C4'-P energy: -8.397
tors. eta vs tors. theta energy: -10.100
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -194.226281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.226281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.292117 (E_RNA)
where:
Base-Base interactions energy: -130.548
where: short stacking energy: -46.539
Base-Backbone interact. energy: -0.956
local terms energy: -65.218434
where:
bonds (distance) C4'-P energy: -14.699
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -14.705
flat angles P-C4'-P energy: -8.568
tors. eta vs tors. theta energy: -8.148
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -185.001578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.001578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.097484 (E_RNA)
where:
Base-Base interactions energy: -125.266
where: short stacking energy: -44.336
Base-Backbone interact. energy: -0.371
local terms energy: -60.460197
where:
bonds (distance) C4'-P energy: -16.161
bonds (distance) P-C4' energy: -13.337
flat angles C4'-P-C4' energy: -14.280
flat angles P-C4'-P energy: -6.396
tors. eta vs tors. theta energy: -10.286
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -129.792064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.792064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.357140 (E_RNA)
where:
Base-Base interactions energy: -85.848
where: short stacking energy: -36.965
Base-Backbone interact. energy: -0.737
local terms energy: -45.772116
where:
bonds (distance) C4'-P energy: -13.267
bonds (distance) P-C4' energy: -12.261
flat angles C4'-P-C4' energy: -8.614
flat angles P-C4'-P energy: -5.010
tors. eta vs tors. theta energy: -6.620
Dist. restrs. and SS energy: 2.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -235.283376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.283376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.283376 (E_RNA)
where:
Base-Base interactions energy: -162.404
where: short stacking energy: -65.379
Base-Backbone interact. energy: -0.215
local terms energy: -73.976504
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -16.096
flat angles P-C4'-P energy: -7.168
tors. eta vs tors. theta energy: -17.285
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -229.602468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.602468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.719997 (E_RNA)
where:
Base-Base interactions energy: -155.295
where: short stacking energy: -63.198
Base-Backbone interact. energy: -0.407
local terms energy: -74.190408
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -17.041
flat angles C4'-P-C4' energy: -16.394
flat angles P-C4'-P energy: -9.086
tors. eta vs tors. theta energy: -15.485
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -223.439082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.439082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.690233 (E_RNA)
where:
Base-Base interactions energy: -150.313
where: short stacking energy: -65.096
Base-Backbone interact. energy: 0.464
local terms energy: -73.841100
where:
bonds (distance) C4'-P energy: -13.793
bonds (distance) P-C4' energy: -13.636
flat angles C4'-P-C4' energy: -16.920
flat angles P-C4'-P energy: -6.035
tors. eta vs tors. theta energy: -23.457
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -208.428763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.428763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.517163 (E_RNA)
where:
Base-Base interactions energy: -138.380
where: short stacking energy: -52.873
Base-Backbone interact. energy: -0.560
local terms energy: -69.577730
where:
bonds (distance) C4'-P energy: -13.401
bonds (distance) P-C4' energy: -14.101
flat angles C4'-P-C4' energy: -15.877
flat angles P-C4'-P energy: -9.632
tors. eta vs tors. theta energy: -16.566
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -191.270432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.270432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.081057 (E_RNA)
where:
Base-Base interactions energy: -130.388
where: short stacking energy: -50.026
Base-Backbone interact. energy: -0.901
local terms energy: -62.276578
where:
bonds (distance) C4'-P energy: -13.362
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -12.042
flat angles P-C4'-P energy: -8.666
tors. eta vs tors. theta energy: -9.693
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -194.647372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.647372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.625814 (E_RNA)
where:
Base-Base interactions energy: -120.864
where: short stacking energy: -53.023
Base-Backbone interact. energy: 2.042
local terms energy: -76.804052
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -18.907
flat angles C4'-P-C4' energy: -13.979
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -12.648
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -134.249371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.249371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.407642 (E_RNA)
where:
Base-Base interactions energy: -77.153
where: short stacking energy: -28.330
Base-Backbone interact. energy: -1.761
local terms energy: -59.492928
where:
bonds (distance) C4'-P energy: -17.226
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -12.678
flat angles P-C4'-P energy: -7.363
tors. eta vs tors. theta energy: -5.949
Dist. restrs. and SS energy: 4.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -173.763323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.763323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.378972 (E_RNA)
where:
Base-Base interactions energy: -126.008
where: short stacking energy: -45.877
Base-Backbone interact. energy: 5.382
local terms energy: -53.753199
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -13.390
flat angles C4'-P-C4' energy: -9.722
flat angles P-C4'-P energy: -3.115
tors. eta vs tors. theta energy: -11.780
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -231.384709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.384709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.414293 (E_RNA)
where:
Base-Base interactions energy: -148.347
where: short stacking energy: -63.789
Base-Backbone interact. energy: -0.219
local terms energy: -83.851357
where:
bonds (distance) C4'-P energy: -14.632
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -20.511
flat angles P-C4'-P energy: -11.177
tors. eta vs tors. theta energy: -19.773
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -225.426276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.426276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.675133 (E_RNA)
where:
Base-Base interactions energy: -151.689
where: short stacking energy: -64.067
Base-Backbone interact. energy: -0.405
local terms energy: -73.795738
where:
bonds (distance) C4'-P energy: -13.523
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -15.133
flat angles P-C4'-P energy: -10.595
tors. eta vs tors. theta energy: -13.930
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -233.054474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.054474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.540680 (E_RNA)
where:
Base-Base interactions energy: -155.631
where: short stacking energy: -66.743
Base-Backbone interact. energy: 2.264
local terms energy: -80.173224
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -17.790
flat angles C4'-P-C4' energy: -14.334
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -20.718
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -195.713004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.713004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.130201 (E_RNA)
where:
Base-Base interactions energy: -131.370
where: short stacking energy: -53.637
Base-Backbone interact. energy: -0.648
local terms energy: -68.378502
where:
bonds (distance) C4'-P energy: -12.788
bonds (distance) P-C4' energy: -18.569
flat angles C4'-P-C4' energy: -11.969
flat angles P-C4'-P energy: -12.519
tors. eta vs tors. theta energy: -12.535
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.266 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -191.172207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.172207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.929288 (E_RNA)
where:
Base-Base interactions energy: -131.027
where: short stacking energy: -50.867
Base-Backbone interact. energy: -0.480
local terms energy: -60.422455
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -11.426
flat angles C4'-P-C4' energy: -11.884
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: -12.270
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -197.950652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.950652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.472866 (E_RNA)
where:
Base-Base interactions energy: -123.259
where: short stacking energy: -41.597
Base-Backbone interact. energy: -0.444
local terms energy: -74.769872
where:
bonds (distance) C4'-P energy: -12.376
bonds (distance) P-C4' energy: -18.601
flat angles C4'-P-C4' energy: -16.901
flat angles P-C4'-P energy: -12.120
tors. eta vs tors. theta energy: -14.773
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -129.868616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.868616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.078871 (E_RNA)
where:
Base-Base interactions energy: -74.257
where: short stacking energy: -24.457
Base-Backbone interact. energy: -0.376
local terms energy: -57.446021
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -13.854
flat angles P-C4'-P energy: -8.829
tors. eta vs tors. theta energy: -2.591
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -176.261652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.261652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.615741 (E_RNA)
where:
Base-Base interactions energy: -127.278
where: short stacking energy: -46.567
Base-Backbone interact. energy: -0.477
local terms energy: -48.860610
where:
bonds (distance) C4'-P energy: -13.776
bonds (distance) P-C4' energy: -18.277
flat angles C4'-P-C4' energy: 6.075
flat angles P-C4'-P energy: -9.002
tors. eta vs tors. theta energy: -13.879
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: 1, replica: 5
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -235.679964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.679964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.831382 (E_RNA)
where:
Base-Base interactions energy: -155.784
where: short stacking energy: -71.307
Base-Backbone interact. energy: 0.923
local terms energy: -81.108494
where:
bonds (distance) C4'-P energy: -17.932
bonds (distance) P-C4' energy: -15.586
flat angles C4'-P-C4' energy: -17.162
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -17.019
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -221.698596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.698596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.270013 (E_RNA)
where:
Base-Base interactions energy: -149.645
where: short stacking energy: -66.945
Base-Backbone interact. energy: -0.356
local terms energy: -74.308483
where:
bonds (distance) C4'-P energy: -14.239
bonds (distance) P-C4' energy: -15.652
flat angles C4'-P-C4' energy: -16.011
flat angles P-C4'-P energy: -8.125
tors. eta vs tors. theta energy: -20.282
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -203.122735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.122735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.922200 (E_RNA)
where:
Base-Base interactions energy: -130.131
where: short stacking energy: -44.272
Base-Backbone interact. energy: -1.059
local terms energy: -73.732766
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -10.924
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -14.876
Dist. restrs. and SS energy: 1.799 (S_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: 348
Temperature: 1.092857
Total energy: -225.546546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.546546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.836088 (E_RNA)
where:
Base-Base interactions energy: -145.385
where: short stacking energy: -62.668
Base-Backbone interact. energy: -0.229
local terms energy: -80.645241
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -19.573
flat angles C4'-P-C4' energy: -15.652
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -16.467
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -204.401468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.424893 (E_RNA)
where:
Base-Base interactions energy: -135.762
where: short stacking energy: -45.157
Base-Backbone interact. energy: -0.671
local terms energy: -68.345297
where:
bonds (distance) C4'-P energy: -13.282
bonds (distance) P-C4' energy: -18.874
flat angles C4'-P-C4' energy: -13.581
flat angles P-C4'-P energy: -8.060
tors. eta vs tors. theta energy: -14.549
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -190.413570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.413570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.193479 (E_RNA)
where:
Base-Base interactions energy: -131.089
where: short stacking energy: -59.661
Base-Backbone interact. energy: -0.652
local terms energy: -62.453194
where:
bonds (distance) C4'-P energy: -11.789
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -11.632
flat angles P-C4'-P energy: -9.023
tors. eta vs tors. theta energy: -13.871
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -185.211622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.211622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.434579 (E_RNA)
where:
Base-Base interactions energy: -122.638
where: short stacking energy: -54.012
Base-Backbone interact. energy: -0.359
local terms energy: -63.438136
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -14.480
flat angles C4'-P-C4' energy: -13.067
flat angles P-C4'-P energy: -9.419
tors. eta vs tors. theta energy: -12.510
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: 348
Temperature: 1.350000
Total energy: -107.345918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.345918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.189324 (E_RNA)
where:
Base-Base interactions energy: -69.426
where: short stacking energy: -24.013
Base-Backbone interact. energy: -0.804
local terms energy: -41.959407
where:
bonds (distance) C4'-P energy: -13.117
bonds (distance) P-C4' energy: -15.519
flat angles C4'-P-C4' energy: -6.000
flat angles P-C4'-P energy: -9.084
tors. eta vs tors. theta energy: 1.761
Dist. restrs. and SS energy: 4.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -239.114933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.114933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.867518 (E_RNA)
where:
Base-Base interactions energy: -152.438
where: short stacking energy: -65.466
Base-Backbone interact. energy: -0.152
local terms energy: -87.277825
where:
bonds (distance) C4'-P energy: -17.597
bonds (distance) P-C4' energy: -20.088
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -20.187
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -212.656817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.656817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.351833 (E_RNA)
where:
Base-Base interactions energy: -134.618
where: short stacking energy: -55.778
Base-Backbone interact. energy: -0.983
local terms energy: -77.750341
where:
bonds (distance) C4'-P energy: -16.856
bonds (distance) P-C4' energy: -18.277
flat angles C4'-P-C4' energy: -13.994
flat angles P-C4'-P energy: -12.579
tors. eta vs tors. theta energy: -16.045
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: 3, replica: 2
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -217.800085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.800085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.200900 (E_RNA)
where:
Base-Base interactions energy: -146.962
where: short stacking energy: -62.960
Base-Backbone interact. energy: -0.355
local terms energy: -73.146800
where:
bonds (distance) C4'-P energy: -13.236
bonds (distance) P-C4' energy: -19.447
flat angles C4'-P-C4' energy: -15.860
flat angles P-C4'-P energy: -9.390
tors. eta vs tors. theta energy: -15.214
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -190.252344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.252344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.168112 (E_RNA)
where:
Base-Base interactions energy: -126.433
where: short stacking energy: -53.313
Base-Backbone interact. energy: -0.492
local terms energy: -64.552112
where:
bonds (distance) C4'-P energy: -13.646
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -12.142
flat angles P-C4'-P energy: -9.573
tors. eta vs tors. theta energy: -11.513
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -217.449230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.449230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.510428 (E_RNA)
where:
Base-Base interactions energy: -149.404
where: short stacking energy: -63.777
Base-Backbone interact. energy: -0.316
local terms energy: -67.789992
where:
bonds (distance) C4'-P energy: -11.272
bonds (distance) P-C4' energy: -12.762
flat angles C4'-P-C4' energy: -14.048
flat angles P-C4'-P energy: -12.094
tors. eta vs tors. theta energy: -17.614
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: 6, replica: 8
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -166.771716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.771716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.103673 (E_RNA)
where:
Base-Base interactions energy: -115.723
where: short stacking energy: -41.262
Base-Backbone interact. energy: -0.536
local terms energy: -53.844907
where:
bonds (distance) C4'-P energy: -17.414
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -10.124
flat angles P-C4'-P energy: -5.611
tors. eta vs tors. theta energy: -4.928
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: 7, replica: 3
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -178.476647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.476647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.663299 (E_RNA)
where:
Base-Base interactions energy: -117.066
where: short stacking energy: -43.933
Base-Backbone interact. energy: -0.242
local terms energy: -65.186025
where:
bonds (distance) C4'-P energy: -10.298
bonds (distance) P-C4' energy: -15.746
flat angles C4'-P-C4' energy: -15.574
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -12.069
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.831 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -117.383172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.383172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.865045 (E_RNA)
where:
Base-Base interactions energy: -86.095
where: short stacking energy: -32.816
Base-Backbone interact. energy: -0.343
local terms energy: -41.365667
where:
bonds (distance) C4'-P energy: -9.364
bonds (distance) P-C4' energy: -15.129
flat angles C4'-P-C4' energy: -6.217
flat angles P-C4'-P energy: -8.691
tors. eta vs tors. theta energy: -1.965
Dist. restrs. and SS energy: 9.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -233.384230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.384230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.038415 (E_RNA)
where:
Base-Base interactions energy: -152.268
where: short stacking energy: -63.628
Base-Backbone interact. energy: -0.520
local terms energy: -81.250445
where:
bonds (distance) C4'-P energy: -17.577
bonds (distance) P-C4' energy: -18.482
flat angles C4'-P-C4' energy: -17.291
flat angles P-C4'-P energy: -10.796
tors. eta vs tors. theta energy: -17.103
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -210.033427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.033427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.238268 (E_RNA)
where:
Base-Base interactions energy: -136.564
where: short stacking energy: -56.883
Base-Backbone interact. energy: -0.974
local terms energy: -73.025937
where:
bonds (distance) C4'-P energy: -16.773
bonds (distance) P-C4' energy: -15.381
flat angles C4'-P-C4' energy: -17.037
flat angles P-C4'-P energy: -11.025
tors. eta vs tors. theta energy: -12.810
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -216.848777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.848777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.525132 (E_RNA)
where:
Base-Base interactions energy: -145.496
where: short stacking energy: -61.892
Base-Backbone interact. energy: -0.430
local terms energy: -75.127180
where:
bonds (distance) C4'-P energy: -12.795
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -15.487
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.529 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -174.691816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.691816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.264123 (E_RNA)
where:
Base-Base interactions energy: -112.674
where: short stacking energy: -43.450
Base-Backbone interact. energy: -1.460
local terms energy: -61.130221
where:
bonds (distance) C4'-P energy: -11.539
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -13.059
flat angles P-C4'-P energy: -12.698
tors. eta vs tors. theta energy: -8.949
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -194.804742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.804742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.252451 (E_RNA)
where:
Base-Base interactions energy: -123.469
where: short stacking energy: -49.815
Base-Backbone interact. energy: 0.334
local terms energy: -72.117703
where:
bonds (distance) C4'-P energy: -14.759
bonds (distance) P-C4' energy: -17.825
flat angles C4'-P-C4' energy: -16.787
flat angles P-C4'-P energy: -7.040
tors. eta vs tors. theta energy: -15.707
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: 6, replica: 7
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -209.829288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.829288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.147919 (E_RNA)
where:
Base-Base interactions energy: -138.568
where: short stacking energy: -59.963
Base-Backbone interact. energy: -0.344
local terms energy: -71.394217
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -12.718
flat angles C4'-P-C4' energy: -15.040
flat angles P-C4'-P energy: -10.274
tors. eta vs tors. theta energy: -18.476
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -192.122370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.122370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.245841 (E_RNA)
where:
Base-Base interactions energy: -132.165
where: short stacking energy: -57.186
Base-Backbone interact. energy: 0.048
local terms energy: -60.128668
where:
bonds (distance) C4'-P energy: -10.546
bonds (distance) P-C4' energy: -14.154
flat angles C4'-P-C4' energy: -9.648
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -16.594
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: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -103.570428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.570428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.552609 (E_RNA)
where:
Base-Base interactions energy: -64.284
where: short stacking energy: -24.198
Base-Backbone interact. energy: 0.996
local terms energy: -44.265176
where:
bonds (distance) C4'-P energy: -13.429
bonds (distance) P-C4' energy: -15.866
flat angles C4'-P-C4' energy: -12.777
flat angles P-C4'-P energy: -2.927
tors. eta vs tors. theta energy: 0.733
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -238.565418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.565418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.595623 (E_RNA)
where:
Base-Base interactions energy: -152.320
where: short stacking energy: -65.617
Base-Backbone interact. energy: -0.558
local terms energy: -86.201650
where:
bonds (distance) C4'-P energy: -16.306
bonds (distance) P-C4' energy: -17.184
flat angles C4'-P-C4' energy: -18.495
flat angles P-C4'-P energy: -12.474
tors. eta vs tors. theta energy: -21.743
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -222.730818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.730818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.957243 (E_RNA)
where:
Base-Base interactions energy: -143.240
where: short stacking energy: -56.993
Base-Backbone interact. energy: -0.222
local terms energy: -80.592556
where:
bonds (distance) C4'-P energy: -12.915
bonds (distance) P-C4' energy: -15.910
flat angles C4'-P-C4' energy: -20.253
flat angles P-C4'-P energy: -13.018
tors. eta vs tors. theta energy: -18.497
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -209.230171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.230171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.518584 (E_RNA)
where:
Base-Base interactions energy: -138.535
where: short stacking energy: -57.704
Base-Backbone interact. energy: -0.893
local terms energy: -72.663563
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -12.563
flat angles P-C4'-P energy: -10.899
tors. eta vs tors. theta energy: -14.387
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -193.822238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.822238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.329810 (E_RNA)
where:
Base-Base interactions energy: -123.718
where: short stacking energy: -46.430
Base-Backbone interact. energy: 0.341
local terms energy: -70.952900
where:
bonds (distance) C4'-P energy: -13.756
bonds (distance) P-C4' energy: -19.598
flat angles C4'-P-C4' energy: -16.163
flat angles P-C4'-P energy: -5.441
tors. eta vs tors. theta energy: -15.994
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -163.150856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.150856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.400725 (E_RNA)
where:
Base-Base interactions energy: -114.302
where: short stacking energy: -43.775
Base-Backbone interact. energy: -0.346
local terms energy: -50.752134
where:
bonds (distance) C4'-P energy: -8.863
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -11.945
flat angles P-C4'-P energy: -11.692
tors. eta vs tors. theta energy: -2.213
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -204.591615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.591615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.226188 (E_RNA)
where:
Base-Base interactions energy: -128.794
where: short stacking energy: -54.916
Base-Backbone interact. energy: -0.428
local terms energy: -76.003804
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -19.196
flat angles C4'-P-C4' energy: -15.532
flat angles P-C4'-P energy: -10.970
tors. eta vs tors. theta energy: -14.561
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: 7, replica: 3
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -208.257481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.257481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.587279 (E_RNA)
where:
Base-Base interactions energy: -143.354
where: short stacking energy: -54.254
Base-Backbone interact. energy: -0.161
local terms energy: -65.071737
where:
bonds (distance) C4'-P energy: -17.704
bonds (distance) P-C4' energy: -9.618
flat angles C4'-P-C4' energy: -17.090
flat angles P-C4'-P energy: -7.416
tors. eta vs tors. theta energy: -13.244
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -124.923366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.923366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.772666 (E_RNA)
where:
Base-Base interactions energy: -80.807
where: short stacking energy: -30.303
Base-Backbone interact. energy: 0.875
local terms energy: -51.841178
where:
bonds (distance) C4'-P energy: -13.253
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -6.445
flat angles P-C4'-P energy: -10.885
tors. eta vs tors. theta energy: -4.018
Dist. restrs. and SS energy: 6.849 (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: 5
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -238.315299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.315299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.651870 (E_RNA)
where:
Base-Base interactions energy: -158.866
where: short stacking energy: -71.710
Base-Backbone interact. energy: -0.513
local terms energy: -80.170628
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -17.544
flat angles P-C4'-P energy: -8.467
tors. eta vs tors. theta energy: -18.712
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -224.058698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.058698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.345916 (E_RNA)
where:
Base-Base interactions energy: -147.723
where: short stacking energy: -63.999
Base-Backbone interact. energy: -0.148
local terms energy: -76.531381
where:
bonds (distance) C4'-P energy: -16.081
bonds (distance) P-C4' energy: -20.006
flat angles C4'-P-C4' energy: -13.389
flat angles P-C4'-P energy: -13.470
tors. eta vs tors. theta energy: -13.585
Dist. restrs. and SS energy: 0.287 (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: 8
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -201.280723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.280723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.205827 (E_RNA)
where:
Base-Base interactions energy: -127.226
where: short stacking energy: -49.752
Base-Backbone interact. energy: -0.301
local terms energy: -74.678745
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -16.536
flat angles P-C4'-P energy: -9.043
tors. eta vs tors. theta energy: -11.559
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -217.824238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.824238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.501962 (E_RNA)
where:
Base-Base interactions energy: -143.969
where: short stacking energy: -59.807
Base-Backbone interact. energy: -0.779
local terms energy: -74.636679
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -11.837
flat angles C4'-P-C4' energy: -18.024
flat angles P-C4'-P energy: -9.583
tors. eta vs tors. theta energy: -16.734
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -204.084006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.084006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.988364 (E_RNA)
where:
Base-Base interactions energy: -138.882
where: short stacking energy: -50.600
Base-Backbone interact. energy: -0.277
local terms energy: -65.829255
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -13.156
flat angles C4'-P-C4' energy: -15.800
flat angles P-C4'-P energy: -10.307
tors. eta vs tors. theta energy: -13.801
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -166.888474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.888474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.339302 (E_RNA)
where:
Base-Base interactions energy: -101.772
where: short stacking energy: -36.546
Base-Backbone interact. energy: -0.418
local terms energy: -67.149447
where:
bonds (distance) C4'-P energy: -19.120
bonds (distance) P-C4' energy: -14.014
flat angles C4'-P-C4' energy: -12.492
flat angles P-C4'-P energy: -11.540
tors. eta vs tors. theta energy: -9.983
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -173.555119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.555119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.282900 (E_RNA)
where:
Base-Base interactions energy: -118.989
where: short stacking energy: -45.872
Base-Backbone interact. energy: -0.194
local terms energy: -57.563865
where:
bonds (distance) C4'-P energy: -13.701
bonds (distance) P-C4' energy: -9.306
flat angles C4'-P-C4' energy: -14.767
flat angles P-C4'-P energy: -4.465
tors. eta vs tors. theta energy: -15.325
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -136.547459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.547459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.974992 (E_RNA)
where:
Base-Base interactions energy: -89.462
where: short stacking energy: -38.927
Base-Backbone interact. energy: -0.728
local terms energy: -57.992037
where:
bonds (distance) C4'-P energy: -10.940
bonds (distance) P-C4' energy: -14.107
flat angles C4'-P-C4' energy: -15.751
flat angles P-C4'-P energy: -6.967
tors. eta vs tors. theta energy: -10.226
Dist. restrs. and SS energy: 8.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.207 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -233.055242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.055242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.091408 (E_RNA)
where:
Base-Base interactions energy: -152.223
where: short stacking energy: -62.718
Base-Backbone interact. energy: -0.503
local terms energy: -80.501429
where:
bonds (distance) C4'-P energy: -15.579
bonds (distance) P-C4' energy: -19.317
flat angles C4'-P-C4' energy: -16.508
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -17.802
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -217.233355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.233355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.243284 (E_RNA)
where:
Base-Base interactions energy: -142.928
where: short stacking energy: -62.245
Base-Backbone interact. energy: -0.111
local terms energy: -75.992228
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -13.545
flat angles C4'-P-C4' energy: -15.829
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -18.012
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -208.799149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.799149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.935605 (E_RNA)
where:
Base-Base interactions energy: -142.369
where: short stacking energy: -58.825
Base-Backbone interact. energy: 0.231
local terms energy: -66.797441
where:
bonds (distance) C4'-P energy: -14.535
bonds (distance) P-C4' energy: -14.456
flat angles C4'-P-C4' energy: -18.007
flat angles P-C4'-P energy: -4.178
tors. eta vs tors. theta energy: -15.622
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: 1
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -207.998662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.998662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.738426 (E_RNA)
where:
Base-Base interactions energy: -134.875
where: short stacking energy: -54.199
Base-Backbone interact. energy: -0.735
local terms energy: -73.732777
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -17.308
flat angles C4'-P-C4' energy: -10.980
flat angles P-C4'-P energy: -13.036
tors. eta vs tors. theta energy: -16.485
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -206.604043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.604043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.792330 (E_RNA)
where:
Base-Base interactions energy: -133.573
where: short stacking energy: -54.916
Base-Backbone interact. energy: -0.045
local terms energy: -73.173927
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -16.553
flat angles C4'-P-C4' energy: -17.048
flat angles P-C4'-P energy: -8.359
tors. eta vs tors. theta energy: -14.346
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -185.256529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.256529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.472415 (E_RNA)
where:
Base-Base interactions energy: -126.562
where: short stacking energy: -45.908
Base-Backbone interact. energy: -0.316
local terms energy: -58.594049
where:
bonds (distance) C4'-P energy: -12.123
bonds (distance) P-C4' energy: -12.445
flat angles C4'-P-C4' energy: -13.903
flat angles P-C4'-P energy: -6.852
tors. eta vs tors. theta energy: -13.270
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: 4
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -185.725936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.725936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.116525 (E_RNA)
where:
Base-Base interactions energy: -123.508
where: short stacking energy: -46.609
Base-Backbone interact. energy: -0.308
local terms energy: -62.300141
where:
bonds (distance) C4'-P energy: -12.179
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -14.901
flat angles P-C4'-P energy: -5.156
tors. eta vs tors. theta energy: -10.568
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -135.269425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.269425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.394589 (E_RNA)
where:
Base-Base interactions energy: -96.491
where: short stacking energy: -37.343
Base-Backbone interact. energy: 1.015
local terms energy: -47.514754
where:
bonds (distance) C4'-P energy: -14.628
bonds (distance) P-C4' energy: -13.915
flat angles C4'-P-C4' energy: -5.894
flat angles P-C4'-P energy: -2.002
tors. eta vs tors. theta energy: -11.076
Dist. restrs. and SS energy: 6.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -230.770930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.770930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.806318 (E_RNA)
where:
Base-Base interactions energy: -143.579
where: short stacking energy: -61.332
Base-Backbone interact. energy: -0.331
local terms energy: -86.895626
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -17.918
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -19.355
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -229.616140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.616140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.937060 (E_RNA)
where:
Base-Base interactions energy: -152.385
where: short stacking energy: -67.697
Base-Backbone interact. energy: -0.208
local terms energy: -77.531431
where:
bonds (distance) C4'-P energy: -19.480
bonds (distance) P-C4' energy: -14.564
flat angles C4'-P-C4' energy: -16.692
flat angles P-C4'-P energy: -9.184
tors. eta vs tors. theta energy: -17.611
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -206.524532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.524532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.688056 (E_RNA)
where:
Base-Base interactions energy: -138.744
where: short stacking energy: -53.246
Base-Backbone interact. energy: -0.765
local terms energy: -67.659223
where:
bonds (distance) C4'-P energy: -16.462
bonds (distance) P-C4' energy: -10.241
flat angles C4'-P-C4' energy: -14.647
flat angles P-C4'-P energy: -12.945
tors. eta vs tors. theta energy: -13.363
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -214.780589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.780589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.242644 (E_RNA)
where:
Base-Base interactions energy: -139.642
where: short stacking energy: -50.746
Base-Backbone interact. energy: -0.315
local terms energy: -75.285742
where:
bonds (distance) C4'-P energy: -15.474
bonds (distance) P-C4' energy: -16.564
flat angles C4'-P-C4' energy: -19.687
flat angles P-C4'-P energy: -8.411
tors. eta vs tors. theta energy: -15.151
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -204.933963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.933963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.964537 (E_RNA)
where:
Base-Base interactions energy: -136.599
where: short stacking energy: -56.832
Base-Backbone interact. energy: -0.100
local terms energy: -68.266391
where:
bonds (distance) C4'-P energy: -12.939
bonds (distance) P-C4' energy: -14.610
flat angles C4'-P-C4' energy: -16.000
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -12.656
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: 6, replica: 3
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -187.569078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.569078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.528920 (E_RNA)
where:
Base-Base interactions energy: -116.060
where: short stacking energy: -44.318
Base-Backbone interact. energy: -0.230
local terms energy: -75.238034
where:
bonds (distance) C4'-P energy: -11.728
bonds (distance) P-C4' energy: -20.194
flat angles C4'-P-C4' energy: -14.304
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -16.025
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -174.005290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.005290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.138248 (E_RNA)
where:
Base-Base interactions energy: -117.559
where: short stacking energy: -39.272
Base-Backbone interact. energy: -0.204
local terms energy: -56.469803
where:
bonds (distance) C4'-P energy: -10.154
bonds (distance) P-C4' energy: -15.955
flat angles C4'-P-C4' energy: -8.031
flat angles P-C4'-P energy: -10.290
tors. eta vs tors. theta energy: -12.041
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -143.078071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.078071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.061148 (E_RNA)
where:
Base-Base interactions energy: -93.374
where: short stacking energy: -30.758
Base-Backbone interact. energy: -0.462
local terms energy: -52.357545
where:
bonds (distance) C4'-P energy: -14.724
bonds (distance) P-C4' energy: -10.610
flat angles C4'-P-C4' energy: -7.983
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -8.412
Dist. restrs. and SS energy: 2.983 (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: 2
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -220.139418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.139418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.386336 (E_RNA)
where:
Base-Base interactions energy: -145.888
where: short stacking energy: -66.284
Base-Backbone interact. energy: -0.300
local terms energy: -75.746442
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -19.009
flat angles C4'-P-C4' energy: -16.790
flat angles P-C4'-P energy: -10.454
tors. eta vs tors. theta energy: -15.644
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -213.648212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.648212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.766227 (E_RNA)
where:
Base-Base interactions energy: -137.287
where: short stacking energy: -51.255
Base-Backbone interact. energy: -0.570
local terms energy: -76.465872
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -16.779
flat angles C4'-P-C4' energy: -18.200
flat angles P-C4'-P energy: -11.343
tors. eta vs tors. theta energy: -13.739
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -226.790990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.790990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.948625 (E_RNA)
where:
Base-Base interactions energy: -144.648
where: short stacking energy: -59.432
Base-Backbone interact. energy: -0.237
local terms energy: -82.199892
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -11.240
tors. eta vs tors. theta energy: -14.457
Dist. restrs. and SS energy: 0.158 (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: 355
Temperature: 1.092857
Total energy: -216.414001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.414001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.625801 (E_RNA)
where:
Base-Base interactions energy: -148.711
where: short stacking energy: -64.364
Base-Backbone interact. energy: -0.146
local terms energy: -67.768565
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -13.208
flat angles C4'-P-C4' energy: -12.405
flat angles P-C4'-P energy: -9.910
tors. eta vs tors. theta energy: -15.013
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -205.907695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.907695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.409238 (E_RNA)
where:
Base-Base interactions energy: -137.872
where: short stacking energy: -53.603
Base-Backbone interact. energy: -0.429
local terms energy: -68.108108
where:
bonds (distance) C4'-P energy: -14.452
bonds (distance) P-C4' energy: -11.168
flat angles C4'-P-C4' energy: -18.234
flat angles P-C4'-P energy: -10.512
tors. eta vs tors. theta energy: -13.742
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -203.467416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.467416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.236327 (E_RNA)
where:
Base-Base interactions energy: -131.998
where: short stacking energy: -53.451
Base-Backbone interact. energy: -0.426
local terms energy: -71.812926
where:
bonds (distance) C4'-P energy: -13.819
bonds (distance) P-C4' energy: -15.465
flat angles C4'-P-C4' energy: -13.559
flat angles P-C4'-P energy: -12.176
tors. eta vs tors. theta energy: -16.795
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: 7, replica: 4
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -176.652771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.652771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.941432 (E_RNA)
where:
Base-Base interactions energy: -110.616
where: short stacking energy: -35.255
Base-Backbone interact. energy: -0.303
local terms energy: -66.889473
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -12.710
flat angles C4'-P-C4' energy: -15.258
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: -8.657
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -139.351348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.351348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.440867 (E_RNA)
where:
Base-Base interactions energy: -95.358
where: short stacking energy: -35.125
Base-Backbone interact. energy: 0.025
local terms energy: -52.246801
where:
bonds (distance) C4'-P energy: -5.307
bonds (distance) P-C4' energy: -12.038
flat angles C4'-P-C4' energy: -16.166
flat angles P-C4'-P energy: -9.635
tors. eta vs tors. theta energy: -9.101
Dist. restrs. and SS energy: 7.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -223.029148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.029148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.116379 (E_RNA)
where:
Base-Base interactions energy: -152.957
where: short stacking energy: -65.353
Base-Backbone interact. energy: 0.649
local terms energy: -71.411704
where:
bonds (distance) C4'-P energy: -16.980
bonds (distance) P-C4' energy: -13.308
flat angles C4'-P-C4' energy: -12.309
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -15.395
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -212.783569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.783569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.957003 (E_RNA)
where:
Base-Base interactions energy: -138.022
where: short stacking energy: -60.619
Base-Backbone interact. energy: -0.104
local terms energy: -74.830957
where:
bonds (distance) C4'-P energy: -14.227
bonds (distance) P-C4' energy: -14.653
flat angles C4'-P-C4' energy: -16.327
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: -15.205
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -219.057582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.057582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.379721 (E_RNA)
where:
Base-Base interactions energy: -138.109
where: short stacking energy: -55.648
Base-Backbone interact. energy: -0.318
local terms energy: -80.953403
where:
bonds (distance) C4'-P energy: -17.180
bonds (distance) P-C4' energy: -18.989
flat angles C4'-P-C4' energy: -17.369
flat angles P-C4'-P energy: -13.175
tors. eta vs tors. theta energy: -14.240
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: 5
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -212.571134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.571134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.656054 (E_RNA)
where:
Base-Base interactions energy: -138.326
where: short stacking energy: -50.280
Base-Backbone interact. energy: -0.486
local terms energy: -73.844455
where:
bonds (distance) C4'-P energy: -13.535
bonds (distance) P-C4' energy: -15.556
flat angles C4'-P-C4' energy: -16.945
flat angles P-C4'-P energy: -10.155
tors. eta vs tors. theta energy: -17.653
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -214.758076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.758076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.807415 (E_RNA)
where:
Base-Base interactions energy: -140.170
where: short stacking energy: -54.243
Base-Backbone interact. energy: -0.235
local terms energy: -74.403037
where:
bonds (distance) C4'-P energy: -14.132
bonds (distance) P-C4' energy: -16.411
flat angles C4'-P-C4' energy: -15.343
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -15.341
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: 3
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -181.159984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.159984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.972045 (E_RNA)
where:
Base-Base interactions energy: -119.602
where: short stacking energy: -51.071
Base-Backbone interact. energy: -0.305
local terms energy: -65.065238
where:
bonds (distance) C4'-P energy: -9.272
bonds (distance) P-C4' energy: -17.986
flat angles C4'-P-C4' energy: -15.037
flat angles P-C4'-P energy: -11.870
tors. eta vs tors. theta energy: -10.900
Dist. restrs. and SS energy: 3.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -171.832046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.832046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.629419 (E_RNA)
where:
Base-Base interactions energy: -116.331
where: short stacking energy: -45.031
Base-Backbone interact. energy: -0.079
local terms energy: -56.729154
where:
bonds (distance) C4'-P energy: -13.581
bonds (distance) P-C4' energy: -13.901
flat angles C4'-P-C4' energy: -10.780
flat angles P-C4'-P energy: -10.223
tors. eta vs tors. theta energy: -8.245
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -132.084179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.084179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.550244 (E_RNA)
where:
Base-Base interactions energy: -83.255
where: short stacking energy: -29.932
Base-Backbone interact. energy: -0.552
local terms energy: -50.019953
where:
bonds (distance) C4'-P energy: -7.922
bonds (distance) P-C4' energy: -15.831
flat angles C4'-P-C4' energy: -15.916
flat angles P-C4'-P energy: -3.057
tors. eta vs tors. theta energy: -7.295
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -223.483215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.483215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.715906 (E_RNA)
where:
Base-Base interactions energy: -142.689
where: short stacking energy: -59.729
Base-Backbone interact. energy: 0.245
local terms energy: -82.277312
where:
bonds (distance) C4'-P energy: -16.844
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -17.923
flat angles P-C4'-P energy: -10.851
tors. eta vs tors. theta energy: -16.441
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -239.124053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.124053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.364003 (E_RNA)
where:
Base-Base interactions energy: -157.006
where: short stacking energy: -73.020
Base-Backbone interact. energy: -0.075
local terms energy: -82.283403
where:
bonds (distance) C4'-P energy: -19.364
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -14.622
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -17.059
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -218.827826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.827826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.154159 (E_RNA)
where:
Base-Base interactions energy: -143.809
where: short stacking energy: -56.526
Base-Backbone interact. energy: -0.256
local terms energy: -75.551981
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -17.617
flat angles C4'-P-C4' energy: -13.003
flat angles P-C4'-P energy: -14.445
tors. eta vs tors. theta energy: -13.702
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -202.228743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.228743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.426896 (E_RNA)
where:
Base-Base interactions energy: -131.725
where: short stacking energy: -49.203
Base-Backbone interact. energy: -0.170
local terms energy: -71.390622
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -12.324
flat angles C4'-P-C4' energy: -17.925
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -14.262
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -215.395941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.395941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.180177 (E_RNA)
where:
Base-Base interactions energy: -146.075
where: short stacking energy: -63.724
Base-Backbone interact. energy: -0.384
local terms energy: -69.724897
where:
bonds (distance) C4'-P energy: -15.780
bonds (distance) P-C4' energy: -12.878
flat angles C4'-P-C4' energy: -12.300
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -15.857
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -173.067335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.067335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.714454 (E_RNA)
where:
Base-Base interactions energy: -113.724
where: short stacking energy: -48.549
Base-Backbone interact. energy: -0.227
local terms energy: -61.209046
where:
bonds (distance) C4'-P energy: -12.444
bonds (distance) P-C4' energy: -17.383
flat angles C4'-P-C4' energy: -12.304
flat angles P-C4'-P energy: -7.636
tors. eta vs tors. theta energy: -11.442
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -170.058535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.058535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.821867 (E_RNA)
where:
Base-Base interactions energy: -116.954
where: short stacking energy: -43.969
Base-Backbone interact. energy: -0.331
local terms energy: -55.536046
where:
bonds (distance) C4'-P energy: -13.135
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -7.467
flat angles P-C4'-P energy: -8.080
tors. eta vs tors. theta energy: -10.578
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -162.632766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.632766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.118429 (E_RNA)
where:
Base-Base interactions energy: -112.119
where: short stacking energy: -47.004
Base-Backbone interact. energy: 2.977
local terms energy: -53.976767
where:
bonds (distance) C4'-P energy: -10.016
bonds (distance) P-C4' energy: -12.948
flat angles C4'-P-C4' energy: -9.307
flat angles P-C4'-P energy: -8.916
tors. eta vs tors. theta energy: -12.790
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: 1, replica: 7
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -227.338938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.338938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.870190 (E_RNA)
where:
Base-Base interactions energy: -151.891
where: short stacking energy: -64.469
Base-Backbone interact. energy: -0.309
local terms energy: -75.670369
where:
bonds (distance) C4'-P energy: -15.816
bonds (distance) P-C4' energy: -20.229
flat angles C4'-P-C4' energy: -14.527
flat angles P-C4'-P energy: -10.028
tors. eta vs tors. theta energy: -15.071
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -211.016912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.016912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.407477 (E_RNA)
where:
Base-Base interactions energy: -146.776
where: short stacking energy: -58.777
Base-Backbone interact. energy: -0.881
local terms energy: -63.750874
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -9.190
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -15.912
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: 2
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -217.466674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.466674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.491010 (E_RNA)
where:
Base-Base interactions energy: -148.061
where: short stacking energy: -63.117
Base-Backbone interact. energy: -0.227
local terms energy: -69.314132
where:
bonds (distance) C4'-P energy: -18.008
bonds (distance) P-C4' energy: -19.124
flat angles C4'-P-C4' energy: -7.439
flat angles P-C4'-P energy: -11.140
tors. eta vs tors. theta energy: -13.603
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -205.930926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.930926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.135852 (E_RNA)
where:
Base-Base interactions energy: -140.392
where: short stacking energy: -58.042
Base-Backbone interact. energy: -0.101
local terms energy: -65.642857
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -14.294
flat angles C4'-P-C4' energy: -13.854
flat angles P-C4'-P energy: -8.401
tors. eta vs tors. theta energy: -13.633
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: 358
Temperature: 1.157143
Total energy: -210.668700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.668700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.775963 (E_RNA)
where:
Base-Base interactions energy: -147.717
where: short stacking energy: -56.372
Base-Backbone interact. energy: -0.263
local terms energy: -63.519391
where:
bonds (distance) C4'-P energy: -12.696
bonds (distance) P-C4' energy: -14.914
flat angles C4'-P-C4' energy: -14.706
flat angles P-C4'-P energy: -10.218
tors. eta vs tors. theta energy: -10.985
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -173.821586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.821586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.942026 (E_RNA)
where:
Base-Base interactions energy: -118.154
where: short stacking energy: -42.120
Base-Backbone interact. energy: -0.469
local terms energy: -56.318605
where:
bonds (distance) C4'-P energy: -13.420
bonds (distance) P-C4' energy: -13.535
flat angles C4'-P-C4' energy: -13.779
flat angles P-C4'-P energy: -4.529
tors. eta vs tors. theta energy: -11.057
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: 7, replica: 3
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -183.638545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.638545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.811269 (E_RNA)
where:
Base-Base interactions energy: -114.230
where: short stacking energy: -46.612
Base-Backbone interact. energy: -0.402
local terms energy: -72.179833
where:
bonds (distance) C4'-P energy: -14.302
bonds (distance) P-C4' energy: -19.464
flat angles C4'-P-C4' energy: -16.856
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -8.201
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -137.049336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.049336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.810808 (E_RNA)
where:
Base-Base interactions energy: -96.208
where: short stacking energy: -39.575
Base-Backbone interact. energy: -0.695
local terms energy: -42.579755
where:
bonds (distance) C4'-P energy: -15.668
bonds (distance) P-C4' energy: -7.544
flat angles C4'-P-C4' energy: -4.606
flat angles P-C4'-P energy: -2.140
tors. eta vs tors. theta energy: -12.622
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -230.571340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.571340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.684816 (E_RNA)
where:
Base-Base interactions energy: -148.243
where: short stacking energy: -62.542
Base-Backbone interact. energy: -0.458
local terms energy: -81.983859
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -15.819
flat angles C4'-P-C4' energy: -18.343
flat angles P-C4'-P energy: -13.665
tors. eta vs tors. theta energy: -14.962
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -214.990726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.990726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.054360 (E_RNA)
where:
Base-Base interactions energy: -136.839
where: short stacking energy: -53.570
Base-Backbone interact. energy: -0.309
local terms energy: -78.473859
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -15.051
flat angles C4'-P-C4' energy: -19.196
flat angles P-C4'-P energy: -13.686
tors. eta vs tors. theta energy: -14.164
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -208.619605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.619605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.036436 (E_RNA)
where:
Base-Base interactions energy: -134.782
where: short stacking energy: -45.802
Base-Backbone interact. energy: -0.746
local terms energy: -74.690327
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -16.875
flat angles C4'-P-C4' energy: -14.314
flat angles P-C4'-P energy: -11.356
tors. eta vs tors. theta energy: -13.811
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -222.096154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.096154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.373751 (E_RNA)
where:
Base-Base interactions energy: -148.975
where: short stacking energy: -67.186
Base-Backbone interact. energy: 0.238
local terms energy: -73.636992
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -16.582
flat angles C4'-P-C4' energy: -15.280
flat angles P-C4'-P energy: -10.823
tors. eta vs tors. theta energy: -15.889
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: 5, replica: 8
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -196.011830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.011830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.305714 (E_RNA)
where:
Base-Base interactions energy: -129.141
where: short stacking energy: -45.933
Base-Backbone interact. energy: -0.267
local terms energy: -68.883822
where:
bonds (distance) C4'-P energy: -9.354
bonds (distance) P-C4' energy: -18.461
flat angles C4'-P-C4' energy: -17.185
flat angles P-C4'-P energy: -13.870
tors. eta vs tors. theta energy: -10.013
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -178.070597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.070597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.164958 (E_RNA)
where:
Base-Base interactions energy: -123.949
where: short stacking energy: -42.580
Base-Backbone interact. energy: -0.448
local terms energy: -53.768002
where:
bonds (distance) C4'-P energy: -15.379
bonds (distance) P-C4' energy: -13.579
flat angles C4'-P-C4' energy: -10.912
flat angles P-C4'-P energy: -6.239
tors. eta vs tors. theta energy: -7.659
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -156.297682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.297682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.839907 (E_RNA)
where:
Base-Base interactions energy: -104.943
where: short stacking energy: -36.162
Base-Backbone interact. energy: 1.957
local terms energy: -53.853631
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -16.623
flat angles C4'-P-C4' energy: -11.258
flat angles P-C4'-P energy: -8.039
tors. eta vs tors. theta energy: -4.743
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: 8, replica: 6
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -168.325677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.325677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.063293 (E_RNA)
where:
Base-Base interactions energy: -111.483
where: short stacking energy: -41.915
Base-Backbone interact. energy: -0.234
local terms energy: -57.870395
where:
bonds (distance) C4'-P energy: -12.125
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -11.992
flat angles P-C4'-P energy: -9.651
tors. eta vs tors. theta energy: -8.085
Dist. restrs. and SS energy: 0.738 (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: 7
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -231.081607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.081607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.215987 (E_RNA)
where:
Base-Base interactions energy: -153.734
where: short stacking energy: -63.200
Base-Backbone interact. energy: -0.670
local terms energy: -76.811519
where:
bonds (distance) C4'-P energy: -17.275
bonds (distance) P-C4' energy: -18.716
flat angles C4'-P-C4' energy: -8.658
flat angles P-C4'-P energy: -13.379
tors. eta vs tors. theta energy: -18.783
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: 2
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -218.717544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.717544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.800365 (E_RNA)
where:
Base-Base interactions energy: -142.657
where: short stacking energy: -57.845
Base-Backbone interact. energy: -0.163
local terms energy: -75.979956
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -18.644
flat angles P-C4'-P energy: -9.830
tors. eta vs tors. theta energy: -14.076
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: 5
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -221.837190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.837190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.163522 (E_RNA)
where:
Base-Base interactions energy: -143.889
where: short stacking energy: -62.961
Base-Backbone interact. energy: -0.255
local terms energy: -79.634509
where:
bonds (distance) C4'-P energy: -13.698
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -16.233
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -16.163
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -205.870916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.870916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.434508 (E_RNA)
where:
Base-Base interactions energy: -148.518
where: short stacking energy: -51.781
Base-Backbone interact. energy: 0.115
local terms energy: -58.092313
where:
bonds (distance) C4'-P energy: -13.291
bonds (distance) P-C4' energy: -5.544
flat angles C4'-P-C4' energy: -13.841
flat angles P-C4'-P energy: -10.513
tors. eta vs tors. theta energy: -14.903
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -204.576565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.576565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.721992 (E_RNA)
where:
Base-Base interactions energy: -140.059
where: short stacking energy: -56.823
Base-Backbone interact. energy: -0.039
local terms energy: -65.911415
where:
bonds (distance) C4'-P energy: -14.534
bonds (distance) P-C4' energy: -13.232
flat angles C4'-P-C4' energy: -13.962
flat angles P-C4'-P energy: -7.816
tors. eta vs tors. theta energy: -16.368
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -171.648551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.648551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.367241 (E_RNA)
where:
Base-Base interactions energy: -115.309
where: short stacking energy: -40.714
Base-Backbone interact. energy: -0.114
local terms energy: -60.236443
where:
bonds (distance) C4'-P energy: -13.627
bonds (distance) P-C4' energy: -14.859
flat angles C4'-P-C4' energy: -13.101
flat angles P-C4'-P energy: -8.231
tors. eta vs tors. theta energy: -10.419
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.293 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -173.728202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.728202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.295612 (E_RNA)
where:
Base-Base interactions energy: -116.890
where: short stacking energy: -38.611
Base-Backbone interact. energy: -0.492
local terms energy: -57.913902
where:
bonds (distance) C4'-P energy: -16.981
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -8.085
flat angles P-C4'-P energy: -9.116
tors. eta vs tors. theta energy: -6.251
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -159.723100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.723100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.210527 (E_RNA)
where:
Base-Base interactions energy: -107.292
where: short stacking energy: -35.230
Base-Backbone interact. energy: -0.504
local terms energy: -52.414144
where:
bonds (distance) C4'-P energy: -12.687
bonds (distance) P-C4' energy: -14.921
flat angles C4'-P-C4' energy: -9.547
flat angles P-C4'-P energy: -6.552
tors. eta vs tors. theta energy: -8.706
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: 1, replica: 7
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -230.887469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.887469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.115038 (E_RNA)
where:
Base-Base interactions energy: -149.515
where: short stacking energy: -61.738
Base-Backbone interact. energy: -0.652
local terms energy: -80.948008
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -20.388
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -10.614
tors. eta vs tors. theta energy: -18.415
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: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -233.563755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.563755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.494957 (E_RNA)
where:
Base-Base interactions energy: -163.356
where: short stacking energy: -71.430
Base-Backbone interact. energy: -0.332
local terms energy: -71.186529
where:
bonds (distance) C4'-P energy: -9.300
bonds (distance) P-C4' energy: -14.114
flat angles C4'-P-C4' energy: -17.377
flat angles P-C4'-P energy: -9.912
tors. eta vs tors. theta energy: -20.484
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -218.304528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.304528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.602518 (E_RNA)
where:
Base-Base interactions energy: -136.417
where: short stacking energy: -59.190
Base-Backbone interact. energy: -0.171
local terms energy: -82.014150
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -18.700
flat angles P-C4'-P energy: -8.396
tors. eta vs tors. theta energy: -17.551
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -207.031539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.031539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.181771 (E_RNA)
where:
Base-Base interactions energy: -132.603
where: short stacking energy: -46.826
Base-Backbone interact. energy: -0.539
local terms energy: -74.283574
where:
bonds (distance) C4'-P energy: -12.596
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -15.975
flat angles P-C4'-P energy: -13.320
tors. eta vs tors. theta energy: -15.518
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -190.896200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.896200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.175566 (E_RNA)
where:
Base-Base interactions energy: -129.136
where: short stacking energy: -49.045
Base-Backbone interact. energy: -0.318
local terms energy: -61.721775
where:
bonds (distance) C4'-P energy: -13.357
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -7.286
flat angles P-C4'-P energy: -8.280
tors. eta vs tors. theta energy: -14.050
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -202.608246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.608246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.809794 (E_RNA)
where:
Base-Base interactions energy: -134.724
where: short stacking energy: -53.190
Base-Backbone interact. energy: -0.319
local terms energy: -69.224925
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -15.582
flat angles C4'-P-C4' energy: -12.152
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -14.704
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -168.970748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.970748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.075341 (E_RNA)
where:
Base-Base interactions energy: -107.913
where: short stacking energy: -38.597
Base-Backbone interact. energy: 0.072
local terms energy: -63.111243
where:
bonds (distance) C4'-P energy: -11.154
bonds (distance) P-C4' energy: -17.549
flat angles C4'-P-C4' energy: -13.610
flat angles P-C4'-P energy: -9.637
tors. eta vs tors. theta energy: -11.161
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -160.659194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.659194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.490252 (E_RNA)
where:
Base-Base interactions energy: -102.477
where: short stacking energy: -31.674
Base-Backbone interact. energy: -0.542
local terms energy: -60.471364
where:
bonds (distance) C4'-P energy: -15.024
bonds (distance) P-C4' energy: -16.338
flat angles C4'-P-C4' energy: -13.637
flat angles P-C4'-P energy: -10.868
tors. eta vs tors. theta energy: -4.604
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -231.846483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.846483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.135947 (E_RNA)
where:
Base-Base interactions energy: -154.220
where: short stacking energy: -66.749
Base-Backbone interact. energy: 0.491
local terms energy: -78.406771
where:
bonds (distance) C4'-P energy: -14.141
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -16.189
flat angles P-C4'-P energy: -13.625
tors. eta vs tors. theta energy: -14.615
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -232.867572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.867572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.288502 (E_RNA)
where:
Base-Base interactions energy: -147.430
where: short stacking energy: -64.868
Base-Backbone interact. energy: -0.637
local terms energy: -85.221390
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -19.717
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -19.272
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -207.652684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.652684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.746423 (E_RNA)
where:
Base-Base interactions energy: -138.803
where: short stacking energy: -58.015
Base-Backbone interact. energy: -0.459
local terms energy: -70.487656
where:
bonds (distance) C4'-P energy: -15.539
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -16.721
flat angles P-C4'-P energy: -8.328
tors. eta vs tors. theta energy: -13.212
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -215.110132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.110132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.359445 (E_RNA)
where:
Base-Base interactions energy: -144.821
where: short stacking energy: -64.298
Base-Backbone interact. energy: -0.165
local terms energy: -70.374024
where:
bonds (distance) C4'-P energy: -12.337
bonds (distance) P-C4' energy: -14.094
flat angles C4'-P-C4' energy: -14.213
flat angles P-C4'-P energy: -9.864
tors. eta vs tors. theta energy: -19.865
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: 5, replica: 8
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -194.664642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.664642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.822433 (E_RNA)
where:
Base-Base interactions energy: -132.353
where: short stacking energy: -49.192
Base-Backbone interact. energy: -0.462
local terms energy: -62.331456
where:
bonds (distance) C4'-P energy: -15.404
bonds (distance) P-C4' energy: -12.584
flat angles C4'-P-C4' energy: -14.530
flat angles P-C4'-P energy: -6.938
tors. eta vs tors. theta energy: -12.875
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -187.603250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.603250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.309078 (E_RNA)
where:
Base-Base interactions energy: -133.502
where: short stacking energy: -53.173
Base-Backbone interact. energy: -0.375
local terms energy: -54.843531
where:
bonds (distance) C4'-P energy: -9.822
bonds (distance) P-C4' energy: -14.405
flat angles C4'-P-C4' energy: -10.669
flat angles P-C4'-P energy: -8.859
tors. eta vs tors. theta energy: -11.089
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 362
Temperature: 1.285714
Total energy: -169.827255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.297692 (E_RNA)
where:
Base-Base interactions energy: -106.029
where: short stacking energy: -39.277
Base-Backbone interact. energy: 1.003
local terms energy: -68.271587
where:
bonds (distance) C4'-P energy: -14.546
bonds (distance) P-C4' energy: -11.549
flat angles C4'-P-C4' energy: -16.619
flat angles P-C4'-P energy: -13.161
tors. eta vs tors. theta energy: -12.396
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -171.677426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.677426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.565612 (E_RNA)
where:
Base-Base interactions energy: -120.900
where: short stacking energy: -46.489
Base-Backbone interact. energy: -0.314
local terms energy: -53.738511
where:
bonds (distance) C4'-P energy: -9.072
bonds (distance) P-C4' energy: -6.966
flat angles C4'-P-C4' energy: -14.954
flat angles P-C4'-P energy: -10.333
tors. eta vs tors. theta energy: -12.415
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -235.189208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.189208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.265619 (E_RNA)
where:
Base-Base interactions energy: -157.925
where: short stacking energy: -65.310
Base-Backbone interact. energy: -0.497
local terms energy: -76.868677
where:
bonds (distance) C4'-P energy: -17.898
bonds (distance) P-C4' energy: -19.015
flat angles C4'-P-C4' energy: -14.645
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -14.694
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -228.156477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.156477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.486799 (E_RNA)
where:
Base-Base interactions energy: -150.601
where: short stacking energy: -63.750
Base-Backbone interact. energy: 1.206
local terms energy: -79.195224
where:
bonds (distance) C4'-P energy: -15.071
bonds (distance) P-C4' energy: -17.925
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -14.396
tors. eta vs tors. theta energy: -12.164
Dist. restrs. and SS energy: 0.330 (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: 7
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -239.151675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.151675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.330368 (E_RNA)
where:
Base-Base interactions energy: -151.795
where: short stacking energy: -65.738
Base-Backbone interact. energy: -0.230
local terms energy: -87.305578
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -18.023
flat angles C4'-P-C4' energy: -19.870
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -17.659
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -209.324148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.324148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.691642 (E_RNA)
where:
Base-Base interactions energy: -142.886
where: short stacking energy: -59.511
Base-Backbone interact. energy: 0.009
local terms energy: -66.814726
where:
bonds (distance) C4'-P energy: -14.567
bonds (distance) P-C4' energy: -9.506
flat angles C4'-P-C4' energy: -18.875
flat angles P-C4'-P energy: -8.039
tors. eta vs tors. theta energy: -15.827
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -200.182369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.182369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.776336 (E_RNA)
where:
Base-Base interactions energy: -135.418
where: short stacking energy: -55.940
Base-Backbone interact. energy: -0.386
local terms energy: -65.258577
where:
bonds (distance) C4'-P energy: -10.095
bonds (distance) P-C4' energy: -12.204
flat angles C4'-P-C4' energy: -14.437
flat angles P-C4'-P energy: -10.223
tors. eta vs tors. theta energy: -18.299
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -163.994404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.994404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.856281 (E_RNA)
where:
Base-Base interactions energy: -111.731
where: short stacking energy: -36.802
Base-Backbone interact. energy: 0.054
local terms energy: -53.179192
where:
bonds (distance) C4'-P energy: -7.520
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -10.360
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -8.182
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -181.134833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.134833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.342172 (E_RNA)
where:
Base-Base interactions energy: -120.547
where: short stacking energy: -43.320
Base-Backbone interact. energy: -0.324
local terms energy: -60.576551
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -11.501
flat angles C4'-P-C4' energy: -15.401
flat angles P-C4'-P energy: -8.975
tors. eta vs tors. theta energy: -7.371
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -133.931711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.931711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.741854 (E_RNA)
where:
Base-Base interactions energy: -87.668
where: short stacking energy: -36.424
Base-Backbone interact. energy: -0.339
local terms energy: -51.310786
where:
bonds (distance) C4'-P energy: -13.284
bonds (distance) P-C4' energy: -12.521
flat angles C4'-P-C4' energy: -10.814
flat angles P-C4'-P energy: -7.821
tors. eta vs tors. theta energy: -6.872
Dist. restrs. and SS energy: 3.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -235.304593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.304593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.358694 (E_RNA)
where:
Base-Base interactions energy: -161.610
where: short stacking energy: -70.181
Base-Backbone interact. energy: 1.159
local terms energy: -74.943130
where:
bonds (distance) C4'-P energy: -8.651
bonds (distance) P-C4' energy: -17.241
flat angles C4'-P-C4' energy: -17.356
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -17.079
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -215.613629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.613629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.711714 (E_RNA)
where:
Base-Base interactions energy: -146.428
where: short stacking energy: -60.324
Base-Backbone interact. energy: -1.069
local terms energy: -68.214853
where:
bonds (distance) C4'-P energy: -16.742
bonds (distance) P-C4' energy: -15.042
flat angles C4'-P-C4' energy: -10.456
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -12.539
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: 364
Temperature: 1.028571
Total energy: -213.595993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.595993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.161580 (E_RNA)
where:
Base-Base interactions energy: -141.265
where: short stacking energy: -57.214
Base-Backbone interact. energy: -0.491
local terms energy: -72.726895
where:
bonds (distance) C4'-P energy: -17.381
bonds (distance) P-C4' energy: -17.700
flat angles C4'-P-C4' energy: -14.186
flat angles P-C4'-P energy: -13.541
tors. eta vs tors. theta energy: -9.918
Dist. restrs. and SS energy: 0.566 (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: 7
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -213.574268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.574268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.133562 (E_RNA)
where:
Base-Base interactions energy: -142.853
where: short stacking energy: -63.948
Base-Backbone interact. energy: -0.270
local terms energy: -71.010718
where:
bonds (distance) C4'-P energy: -11.710
bonds (distance) P-C4' energy: -11.072
flat angles C4'-P-C4' energy: -15.972
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -17.967
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -216.857430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.857430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.172333 (E_RNA)
where:
Base-Base interactions energy: -144.924
where: short stacking energy: -63.206
Base-Backbone interact. energy: -0.154
local terms energy: -72.093911
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -13.782
flat angles C4'-P-C4' energy: -12.985
flat angles P-C4'-P energy: -7.596
tors. eta vs tors. theta energy: -18.193
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: 6, replica: 3
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -165.113761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.113761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.664515 (E_RNA)
where:
Base-Base interactions energy: -111.047
where: short stacking energy: -39.595
Base-Backbone interact. energy: -0.541
local terms energy: -54.076604
where:
bonds (distance) C4'-P energy: -14.240
bonds (distance) P-C4' energy: -10.872
flat angles C4'-P-C4' energy: -9.315
flat angles P-C4'-P energy: -10.382
tors. eta vs tors. theta energy: -9.267
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -166.925454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.925454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.884971 (E_RNA)
where:
Base-Base interactions energy: -109.453
where: short stacking energy: -43.717
Base-Backbone interact. energy: -0.239
local terms energy: -61.798285
where:
bonds (distance) C4'-P energy: -13.782
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -12.638
flat angles P-C4'-P energy: -11.345
tors. eta vs tors. theta energy: -8.871
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -180.338686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.338686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.430067 (E_RNA)
where:
Base-Base interactions energy: -120.029
where: short stacking energy: -40.243
Base-Backbone interact. energy: -0.832
local terms energy: -59.763683
where:
bonds (distance) C4'-P energy: -11.614
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -11.937
flat angles P-C4'-P energy: -5.917
tors. eta vs tors. theta energy: -10.988
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -236.253012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.253012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.385607 (E_RNA)
where:
Base-Base interactions energy: -157.658
where: short stacking energy: -62.884
Base-Backbone interact. energy: -0.401
local terms energy: -78.326256
where:
bonds (distance) C4'-P energy: -18.221
bonds (distance) P-C4' energy: -15.257
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -13.591
tors. eta vs tors. theta energy: -15.531
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: 1
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -213.617894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.617894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.961414 (E_RNA)
where:
Base-Base interactions energy: -133.347
where: short stacking energy: -51.015
Base-Backbone interact. energy: -0.920
local terms energy: -81.474729
where:
bonds (distance) C4'-P energy: -18.687
bonds (distance) P-C4' energy: -17.310
flat angles C4'-P-C4' energy: -18.097
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -12.153
Dist. restrs. and SS energy: 1.344 (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: 8
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -204.577799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.577799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.835985 (E_RNA)
where:
Base-Base interactions energy: -131.986
where: short stacking energy: -52.605
Base-Backbone interact. energy: -0.331
local terms energy: -72.519135
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -13.637
flat angles C4'-P-C4' energy: -14.844
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -12.299
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: 365
Temperature: 1.092857
Total energy: -209.859252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.859252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.427616 (E_RNA)
where:
Base-Base interactions energy: -142.983
where: short stacking energy: -56.411
Base-Backbone interact. energy: -0.535
local terms energy: -66.910119
where:
bonds (distance) C4'-P energy: -17.842
bonds (distance) P-C4' energy: -12.015
flat angles C4'-P-C4' energy: -15.651
flat angles P-C4'-P energy: -9.514
tors. eta vs tors. theta energy: -11.889
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -213.499319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.499319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.071766 (E_RNA)
where:
Base-Base interactions energy: -138.431
where: short stacking energy: -58.574
Base-Backbone interact. energy: 1.261
local terms energy: -76.901577
where:
bonds (distance) C4'-P energy: -18.631
bonds (distance) P-C4' energy: -16.960
flat angles C4'-P-C4' energy: -10.853
flat angles P-C4'-P energy: -12.473
tors. eta vs tors. theta energy: -17.984
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: 6, replica: 6
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -177.543867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.543867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.923209 (E_RNA)
where:
Base-Base interactions energy: -121.285
where: short stacking energy: -44.579
Base-Backbone interact. energy: -1.724
local terms energy: -56.913796
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -13.841
flat angles C4'-P-C4' energy: -10.560
flat angles P-C4'-P energy: -7.901
tors. eta vs tors. theta energy: -9.929
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -190.098941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.098941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.930362 (E_RNA)
where:
Base-Base interactions energy: -117.383
where: short stacking energy: -48.453
Base-Backbone interact. energy: -0.529
local terms energy: -73.018349
where:
bonds (distance) C4'-P energy: -14.284
bonds (distance) P-C4' energy: -17.223
flat angles C4'-P-C4' energy: -17.370
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -11.002
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -174.902311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.902311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.197165 (E_RNA)
where:
Base-Base interactions energy: -116.324
where: short stacking energy: -44.971
Base-Backbone interact. energy: -0.258
local terms energy: -58.655208
where:
bonds (distance) C4'-P energy: -9.366
bonds (distance) P-C4' energy: -12.799
flat angles C4'-P-C4' energy: -16.351
flat angles P-C4'-P energy: -10.872
tors. eta vs tors. theta energy: -9.267
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -234.521340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.521340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.590874 (E_RNA)
where:
Base-Base interactions energy: -148.659
where: short stacking energy: -59.974
Base-Backbone interact. energy: -0.457
local terms energy: -85.772124
where:
bonds (distance) C4'-P energy: -18.068
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -14.375
flat angles P-C4'-P energy: -12.773
tors. eta vs tors. theta energy: -18.351
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -218.006588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.006588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.095382 (E_RNA)
where:
Base-Base interactions energy: -140.076
where: short stacking energy: -52.169
Base-Backbone interact. energy: 0.680
local terms energy: -79.156756
where:
bonds (distance) C4'-P energy: -18.708
bonds (distance) P-C4' energy: -13.701
flat angles C4'-P-C4' energy: -19.751
flat angles P-C4'-P energy: -12.234
tors. eta vs tors. theta energy: -14.763
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -219.621423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.621423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.996363 (E_RNA)
where:
Base-Base interactions energy: -155.403
where: short stacking energy: -64.945
Base-Backbone interact. energy: 0.256
local terms energy: -65.231991
where:
bonds (distance) C4'-P energy: -16.173
bonds (distance) P-C4' energy: -14.014
flat angles C4'-P-C4' energy: -14.515
flat angles P-C4'-P energy: -5.642
tors. eta vs tors. theta energy: -14.888
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -199.397137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.397137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.743181 (E_RNA)
where:
Base-Base interactions energy: -132.067
where: short stacking energy: -57.305
Base-Backbone interact. energy: -0.839
local terms energy: -66.836737
where:
bonds (distance) C4'-P energy: -12.649
bonds (distance) P-C4' energy: -13.218
flat angles C4'-P-C4' energy: -13.687
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -13.066
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: 5, replica: 7
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -223.504127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.504127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.628090 (E_RNA)
where:
Base-Base interactions energy: -152.064
where: short stacking energy: -61.690
Base-Backbone interact. energy: -0.307
local terms energy: -71.680704
where:
bonds (distance) C4'-P energy: -12.622
bonds (distance) P-C4' energy: -10.676
flat angles C4'-P-C4' energy: -19.274
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -16.625
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -176.405858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.405858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.429483 (E_RNA)
where:
Base-Base interactions energy: -111.480
where: short stacking energy: -46.950
Base-Backbone interact. energy: -0.198
local terms energy: -66.751975
where:
bonds (distance) C4'-P energy: -10.064
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -15.851
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -9.923
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -180.148869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.148869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.751257 (E_RNA)
where:
Base-Base interactions energy: -115.165
where: short stacking energy: -35.805
Base-Backbone interact. energy: -0.283
local terms energy: -65.757066
where:
bonds (distance) C4'-P energy: -14.903
bonds (distance) P-C4' energy: -17.190
flat angles C4'-P-C4' energy: -15.838
flat angles P-C4'-P energy: -7.692
tors. eta vs tors. theta energy: -10.134
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -168.457127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.457127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.966724 (E_RNA)
where:
Base-Base interactions energy: -109.949
where: short stacking energy: -32.664
Base-Backbone interact. energy: -1.114
local terms energy: -57.903915
where:
bonds (distance) C4'-P energy: -5.372
bonds (distance) P-C4' energy: -12.473
flat angles C4'-P-C4' energy: -14.902
flat angles P-C4'-P energy: -12.765
tors. eta vs tors. theta energy: -12.392
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: 1, replica: 5
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -231.527091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.527091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.626463 (E_RNA)
where:
Base-Base interactions energy: -153.781
where: short stacking energy: -61.078
Base-Backbone interact. energy: -0.663
local terms energy: -77.498020
where:
bonds (distance) C4'-P energy: -14.020
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -13.434
flat angles P-C4'-P energy: -12.115
tors. eta vs tors. theta energy: -17.323
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -231.534930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.534930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.854136 (E_RNA)
where:
Base-Base interactions energy: -152.338
where: short stacking energy: -64.242
Base-Backbone interact. energy: -0.211
local terms energy: -79.486088
where:
bonds (distance) C4'-P energy: -13.408
bonds (distance) P-C4' energy: -17.505
flat angles C4'-P-C4' energy: -14.817
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -20.475
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -217.889573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.889573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.051386 (E_RNA)
where:
Base-Base interactions energy: -144.607
where: short stacking energy: -55.127
Base-Backbone interact. energy: -0.915
local terms energy: -72.528762
where:
bonds (distance) C4'-P energy: -15.133
bonds (distance) P-C4' energy: -16.181
flat angles C4'-P-C4' energy: -11.082
flat angles P-C4'-P energy: -15.161
tors. eta vs tors. theta energy: -14.972
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: 7
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -207.228241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.523788 (E_RNA)
where:
Base-Base interactions energy: -139.544
where: short stacking energy: -65.140
Base-Backbone interact. energy: -0.088
local terms energy: -67.892456
where:
bonds (distance) C4'-P energy: -14.171
bonds (distance) P-C4' energy: -10.809
flat angles C4'-P-C4' energy: -16.857
flat angles P-C4'-P energy: -7.399
tors. eta vs tors. theta energy: -18.657
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: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -209.822234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.822234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.046726 (E_RNA)
where:
Base-Base interactions energy: -134.064
where: short stacking energy: -51.234
Base-Backbone interact. energy: -0.513
local terms energy: -75.868991
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -16.166
flat angles C4'-P-C4' energy: -11.986
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -14.691
Dist. restrs. and SS energy: 0.224 (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: 4
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -184.695979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.695979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.966385 (E_RNA)
where:
Base-Base interactions energy: -129.153
where: short stacking energy: -48.004
Base-Backbone interact. energy: -0.228
local terms energy: -55.586087
where:
bonds (distance) C4'-P energy: -15.196
bonds (distance) P-C4' energy: -13.297
flat angles C4'-P-C4' energy: -5.113
flat angles P-C4'-P energy: -9.942
tors. eta vs tors. theta energy: -12.039
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: 6
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -172.568616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.568616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.780820 (E_RNA)
where:
Base-Base interactions energy: -118.805
where: short stacking energy: -39.817
Base-Backbone interact. energy: -0.832
local terms energy: -55.759516
where:
bonds (distance) C4'-P energy: -11.974
bonds (distance) P-C4' energy: -18.464
flat angles C4'-P-C4' energy: -15.087
flat angles P-C4'-P energy: -1.256
tors. eta vs tors. theta energy: -8.979
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -171.704105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.704105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.131806 (E_RNA)
where:
Base-Base interactions energy: -120.199
where: short stacking energy: -44.282
Base-Backbone interact. energy: -0.431
local terms energy: -51.502154
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -15.232
flat angles C4'-P-C4' energy: -9.572
flat angles P-C4'-P energy: -3.125
tors. eta vs tors. theta energy: -9.994
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: 1, replica: 5
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -232.423711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.423711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.580331 (E_RNA)
where:
Base-Base interactions energy: -153.797
where: short stacking energy: -67.257
Base-Backbone interact. energy: 0.254
local terms energy: -79.989002
where:
bonds (distance) C4'-P energy: -17.279
bonds (distance) P-C4' energy: -18.436
flat angles C4'-P-C4' energy: -15.077
flat angles P-C4'-P energy: -12.348
tors. eta vs tors. theta energy: -16.849
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -246.548947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.548947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.665917 (E_RNA)
where:
Base-Base interactions energy: -163.844
where: short stacking energy: -69.052
Base-Backbone interact. energy: -0.190
local terms energy: -85.330408
where:
bonds (distance) C4'-P energy: -14.078
bonds (distance) P-C4' energy: -15.897
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -15.194
tors. eta vs tors. theta energy: -21.959
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -220.127184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.127184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.416971 (E_RNA)
where:
Base-Base interactions energy: -144.186
where: short stacking energy: -66.464
Base-Backbone interact. energy: 0.064
local terms energy: -76.294312
where:
bonds (distance) C4'-P energy: -10.777
bonds (distance) P-C4' energy: -16.976
flat angles C4'-P-C4' energy: -14.443
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -18.631
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -206.976201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.976201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.067652 (E_RNA)
where:
Base-Base interactions energy: -131.342
where: short stacking energy: -55.425
Base-Backbone interact. energy: -0.775
local terms energy: -75.166965
where:
bonds (distance) C4'-P energy: -14.964
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -17.557
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -12.979
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -212.715122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.715122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.975183 (E_RNA)
where:
Base-Base interactions energy: -129.267
where: short stacking energy: -53.671
Base-Backbone interact. energy: -1.124
local terms energy: -82.583972
where:
bonds (distance) C4'-P energy: -17.871
bonds (distance) P-C4' energy: -18.808
flat angles C4'-P-C4' energy: -16.848
flat angles P-C4'-P energy: -13.076
tors. eta vs tors. theta energy: -15.981
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -168.324613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.324613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.794244 (E_RNA)
where:
Base-Base interactions energy: -114.490
where: short stacking energy: -48.362
Base-Backbone interact. energy: 0.411
local terms energy: -57.388328
where:
bonds (distance) C4'-P energy: -11.996
bonds (distance) P-C4' energy: -13.477
flat angles C4'-P-C4' energy: -9.122
flat angles P-C4'-P energy: -10.187
tors. eta vs tors. theta energy: -12.607
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -171.410589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.410589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.346827 (E_RNA)
where:
Base-Base interactions energy: -109.081
where: short stacking energy: -35.971
Base-Backbone interact. energy: -0.603
local terms energy: -62.855663
where:
bonds (distance) C4'-P energy: -9.988
bonds (distance) P-C4' energy: -20.683
flat angles C4'-P-C4' energy: -12.692
flat angles P-C4'-P energy: -10.041
tors. eta vs tors. theta energy: -9.452
Dist. restrs. and SS energy: 0.936 (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: 6
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -168.680371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.680371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.176386 (E_RNA)
where:
Base-Base interactions energy: -105.338
where: short stacking energy: -43.724
Base-Backbone interact. energy: -0.454
local terms energy: -64.505124
where:
bonds (distance) C4'-P energy: -16.624
bonds (distance) P-C4' energy: -9.611
flat angles C4'-P-C4' energy: -12.942
flat angles P-C4'-P energy: -9.218
tors. eta vs tors. theta energy: -16.110
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -237.814953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.814953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.756079 (E_RNA)
where:
Base-Base interactions energy: -161.317
where: short stacking energy: -64.921
Base-Backbone interact. energy: -0.541
local terms energy: -78.526729
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -13.019
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -17.817
Dist. restrs. and SS energy: 0.941 (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: 7
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -212.957123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.957123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.756607 (E_RNA)
where:
Base-Base interactions energy: -141.425
where: short stacking energy: -55.142
Base-Backbone interact. energy: -0.206
local terms energy: -72.125177
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -14.581
flat angles C4'-P-C4' energy: -9.620
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -16.717
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: 3, replica: 2
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -229.120350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.120350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.854062 (E_RNA)
where:
Base-Base interactions energy: -155.980
where: short stacking energy: -65.497
Base-Backbone interact. energy: -0.446
local terms energy: -74.156815
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -15.695
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -6.654
tors. eta vs tors. theta energy: -20.702
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -206.234960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.234960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.324063 (E_RNA)
where:
Base-Base interactions energy: -135.997
where: short stacking energy: -51.379
Base-Backbone interact. energy: -0.237
local terms energy: -70.089498
where:
bonds (distance) C4'-P energy: -14.844
bonds (distance) P-C4' energy: -16.363
flat angles C4'-P-C4' energy: -19.119
flat angles P-C4'-P energy: -6.666
tors. eta vs tors. theta energy: -13.097
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -191.697405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.293028 (E_RNA)
where:
Base-Base interactions energy: -127.298
where: short stacking energy: -44.963
Base-Backbone interact. energy: -1.626
local terms energy: -63.368861
where:
bonds (distance) C4'-P energy: -13.856
bonds (distance) P-C4' energy: -19.030
flat angles C4'-P-C4' energy: -17.306
flat angles P-C4'-P energy: -0.706
tors. eta vs tors. theta energy: -12.472
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -187.123428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.123428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.478427 (E_RNA)
where:
Base-Base interactions energy: -125.438
where: short stacking energy: -45.493
Base-Backbone interact. energy: -1.266
local terms energy: -62.774602
where:
bonds (distance) C4'-P energy: -15.702
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -11.760
flat angles P-C4'-P energy: -8.863
tors. eta vs tors. theta energy: -9.041
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -157.035709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.035709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.034868 (E_RNA)
where:
Base-Base interactions energy: -102.761
where: short stacking energy: -36.637
Base-Backbone interact. energy: -0.691
local terms energy: -58.583508
where:
bonds (distance) C4'-P energy: -7.939
bonds (distance) P-C4' energy: -16.509
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -6.556
tors. eta vs tors. theta energy: -11.169
Dist. restrs. and SS energy: 4.999 (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: 6
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -128.774691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.774691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.395789 (E_RNA)
where:
Base-Base interactions energy: -75.214
where: short stacking energy: -25.580
Base-Backbone interact. energy: -0.186
local terms energy: -58.541026
where:
bonds (distance) C4'-P energy: -19.592
bonds (distance) P-C4' energy: -11.982
flat angles C4'-P-C4' energy: -13.968
flat angles P-C4'-P energy: -7.596
tors. eta vs tors. theta energy: -5.403
Dist. restrs. and SS energy: 4.621 (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: 5
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -235.791545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.791545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.298764 (E_RNA)
where:
Base-Base interactions energy: -154.575
where: short stacking energy: -66.682
Base-Backbone interact. energy: -0.787
local terms energy: -80.936290
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -17.376
flat angles C4'-P-C4' energy: -15.334
flat angles P-C4'-P energy: -11.544
tors. eta vs tors. theta energy: -16.121
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -222.236155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.236155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.550380 (E_RNA)
where:
Base-Base interactions energy: -147.524
where: short stacking energy: -59.206
Base-Backbone interact. energy: -0.151
local terms energy: -75.086782
where:
bonds (distance) C4'-P energy: -16.182
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -14.691
flat angles P-C4'-P energy: -13.579
tors. eta vs tors. theta energy: -13.208
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -209.007179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.007179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.549131 (E_RNA)
where:
Base-Base interactions energy: -140.857
where: short stacking energy: -59.172
Base-Backbone interact. energy: -0.537
local terms energy: -68.154452
where:
bonds (distance) C4'-P energy: -15.469
bonds (distance) P-C4' energy: -17.633
flat angles C4'-P-C4' energy: -12.628
flat angles P-C4'-P energy: -5.932
tors. eta vs tors. theta energy: -16.493
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -218.860492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.860492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.962573 (E_RNA)
where:
Base-Base interactions energy: -142.803
where: short stacking energy: -60.581
Base-Backbone interact. energy: -0.123
local terms energy: -78.312187
where:
bonds (distance) C4'-P energy: -8.525
bonds (distance) P-C4' energy: -20.239
flat angles C4'-P-C4' energy: -17.463
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -20.101
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -190.006505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.006505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.684668 (E_RNA)
where:
Base-Base interactions energy: -123.725
where: short stacking energy: -46.436
Base-Backbone interact. energy: -0.748
local terms energy: -66.569671
where:
bonds (distance) C4'-P energy: -15.166
bonds (distance) P-C4' energy: -16.666
flat angles C4'-P-C4' energy: -11.554
flat angles P-C4'-P energy: -12.055
tors. eta vs tors. theta energy: -11.129
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -177.837445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.837445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.201992 (E_RNA)
where:
Base-Base interactions energy: -113.338
where: short stacking energy: -48.160
Base-Backbone interact. energy: -0.722
local terms energy: -65.141827
where:
bonds (distance) C4'-P energy: -8.610
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -14.980
flat angles P-C4'-P energy: -9.334
tors. eta vs tors. theta energy: -14.329
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -156.869563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.869563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.890130 (E_RNA)
where:
Base-Base interactions energy: -113.248
where: short stacking energy: -35.911
Base-Backbone interact. energy: -0.802
local terms energy: -45.451542
where:
bonds (distance) C4'-P energy: -12.012
bonds (distance) P-C4' energy: -11.018
flat angles C4'-P-C4' energy: -6.906
flat angles P-C4'-P energy: -6.280
tors. eta vs tors. theta energy: -9.235
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -145.333731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.333731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.999420 (E_RNA)
where:
Base-Base interactions energy: -94.767
where: short stacking energy: -22.718
Base-Backbone interact. energy: -0.395
local terms energy: -51.968143
where:
bonds (distance) C4'-P energy: -8.986
bonds (distance) P-C4' energy: -14.863
flat angles C4'-P-C4' energy: -11.662
flat angles P-C4'-P energy: -11.574
tors. eta vs tors. theta energy: -4.883
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -243.767145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.767145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.127388 (E_RNA)
where:
Base-Base interactions energy: -162.966
where: short stacking energy: -73.191
Base-Backbone interact. energy: -0.607
local terms energy: -80.554816
where:
bonds (distance) C4'-P energy: -14.944
bonds (distance) P-C4' energy: -19.581
flat angles C4'-P-C4' energy: -18.920
flat angles P-C4'-P energy: -7.716
tors. eta vs tors. theta energy: -19.394
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -221.947629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.947629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.222160 (E_RNA)
where:
Base-Base interactions energy: -150.999
where: short stacking energy: -57.341
Base-Backbone interact. energy: -0.584
local terms energy: -70.639315
where:
bonds (distance) C4'-P energy: -14.724
bonds (distance) P-C4' energy: -15.358
flat angles C4'-P-C4' energy: -16.209
flat angles P-C4'-P energy: -9.478
tors. eta vs tors. theta energy: -14.871
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -230.322320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.322320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.368684 (E_RNA)
where:
Base-Base interactions energy: -153.909
where: short stacking energy: -66.726
Base-Backbone interact. energy: -0.298
local terms energy: -77.240494
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -15.691
flat angles C4'-P-C4' energy: -16.096
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -17.394
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -213.381433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.381433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.637623 (E_RNA)
where:
Base-Base interactions energy: -135.195
where: short stacking energy: -63.355
Base-Backbone interact. energy: -0.110
local terms energy: -78.412632
where:
bonds (distance) C4'-P energy: -14.566
bonds (distance) P-C4' energy: -18.064
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -16.644
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -179.132517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.132517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.879527 (E_RNA)
where:
Base-Base interactions energy: -120.819
where: short stacking energy: -44.114
Base-Backbone interact. energy: 0.533
local terms energy: -60.626801
where:
bonds (distance) C4'-P energy: -12.365
bonds (distance) P-C4' energy: -17.712
flat angles C4'-P-C4' energy: -12.282
flat angles P-C4'-P energy: -7.818
tors. eta vs tors. theta energy: -10.450
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 371
Temperature: 1.221429
Total energy: -165.000593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.000593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.311639 (E_RNA)
where:
Base-Base interactions energy: -109.880
where: short stacking energy: -46.123
Base-Backbone interact. energy: -0.584
local terms energy: -56.847233
where:
bonds (distance) C4'-P energy: -15.491
bonds (distance) P-C4' energy: -13.040
flat angles C4'-P-C4' energy: -6.852
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -9.828
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -165.918440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.918440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.988771 (E_RNA)
where:
Base-Base interactions energy: -106.918
where: short stacking energy: -34.429
Base-Backbone interact. energy: -0.735
local terms energy: -60.204599
where:
bonds (distance) C4'-P energy: -16.487
bonds (distance) P-C4' energy: -13.428
flat angles C4'-P-C4' energy: -17.236
flat angles P-C4'-P energy: -6.654
tors. eta vs tors. theta energy: -6.400
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -172.017212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.017212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.283866 (E_RNA)
where:
Base-Base interactions energy: -119.034
where: short stacking energy: -49.975
Base-Backbone interact. energy: -0.385
local terms energy: -53.865031
where:
bonds (distance) C4'-P energy: -7.235
bonds (distance) P-C4' energy: -12.068
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -2.989
tors. eta vs tors. theta energy: -16.289
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: 1, replica: 8
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -214.237790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.237790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.295070 (E_RNA)
where:
Base-Base interactions energy: -136.867
where: short stacking energy: -51.740
Base-Backbone interact. energy: -0.859
local terms energy: -76.569244
where:
bonds (distance) C4'-P energy: -12.338
bonds (distance) P-C4' energy: -20.983
flat angles C4'-P-C4' energy: -13.308
flat angles P-C4'-P energy: -11.620
tors. eta vs tors. theta energy: -18.322
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -230.856607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.856607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.619903 (E_RNA)
where:
Base-Base interactions energy: -149.720
where: short stacking energy: -64.609
Base-Backbone interact. energy: -0.559
local terms energy: -82.138155
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -14.260
flat angles C4'-P-C4' energy: -16.410
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -19.467
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -224.595501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.854915 (E_RNA)
where:
Base-Base interactions energy: -147.457
where: short stacking energy: -69.692
Base-Backbone interact. energy: -0.417
local terms energy: -76.980252
where:
bonds (distance) C4'-P energy: -14.466
bonds (distance) P-C4' energy: -17.422
flat angles C4'-P-C4' energy: -16.418
flat angles P-C4'-P energy: -13.026
tors. eta vs tors. theta energy: -15.648
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: 2
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -204.109795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.109795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.464316 (E_RNA)
where:
Base-Base interactions energy: -140.447
where: short stacking energy: -59.662
Base-Backbone interact. energy: -0.154
local terms energy: -64.947112
where:
bonds (distance) C4'-P energy: -14.340
bonds (distance) P-C4' energy: -13.368
flat angles C4'-P-C4' energy: -16.196
flat angles P-C4'-P energy: -7.464
tors. eta vs tors. theta energy: -13.579
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -180.577261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.577261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.503545 (E_RNA)
where:
Base-Base interactions energy: -109.119
where: short stacking energy: -38.551
Base-Backbone interact. energy: -0.772
local terms energy: -71.612734
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -17.174
flat angles C4'-P-C4' energy: -18.256
flat angles P-C4'-P energy: -10.177
tors. eta vs tors. theta energy: -12.296
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -163.648398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.648398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.614157 (E_RNA)
where:
Base-Base interactions energy: -111.984
where: short stacking energy: -33.278
Base-Backbone interact. energy: -0.785
local terms energy: -52.845295
where:
bonds (distance) C4'-P energy: -9.354
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -14.941
flat angles P-C4'-P energy: -5.086
tors. eta vs tors. theta energy: -6.039
Dist. restrs. and SS energy: 1.966 (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: 4
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -186.574883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.574883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.703748 (E_RNA)
where:
Base-Base interactions energy: -128.031
where: short stacking energy: -52.375
Base-Backbone interact. energy: -0.320
local terms energy: -59.709163
where:
bonds (distance) C4'-P energy: -12.069
bonds (distance) P-C4' energy: -16.589
flat angles C4'-P-C4' energy: -11.483
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -9.793
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -148.902508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.902508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.213060 (E_RNA)
where:
Base-Base interactions energy: -106.938
where: short stacking energy: -39.399
Base-Backbone interact. energy: -0.593
local terms energy: -43.708915
where:
bonds (distance) C4'-P energy: -13.958
bonds (distance) P-C4' energy: -13.746
flat angles C4'-P-C4' energy: -12.122
flat angles P-C4'-P energy: 0.333
tors. eta vs tors. theta energy: -4.216
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -215.268814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.268814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.792400 (E_RNA)
where:
Base-Base interactions energy: -145.668
where: short stacking energy: -58.296
Base-Backbone interact. energy: -0.627
local terms energy: -69.497005
where:
bonds (distance) C4'-P energy: -15.271
bonds (distance) P-C4' energy: -14.361
flat angles C4'-P-C4' energy: -14.850
flat angles P-C4'-P energy: -14.667
tors. eta vs tors. theta energy: -10.347
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: 373
Temperature: 0.964286
Total energy: -226.683790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.683790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.901885 (E_RNA)
where:
Base-Base interactions energy: -146.924
where: short stacking energy: -64.156
Base-Backbone interact. energy: -0.477
local terms energy: -82.047192
where:
bonds (distance) C4'-P energy: -13.531
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -17.858
flat angles P-C4'-P energy: -15.277
tors. eta vs tors. theta energy: -15.008
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -233.658009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.658009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.938261 (E_RNA)
where:
Base-Base interactions energy: -154.820
where: short stacking energy: -65.283
Base-Backbone interact. energy: -0.152
local terms energy: -78.966505
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -14.086
flat angles C4'-P-C4' energy: -15.300
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -21.623
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -198.989601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.989601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.172343 (E_RNA)
where:
Base-Base interactions energy: -126.734
where: short stacking energy: -44.181
Base-Backbone interact. energy: -0.014
local terms energy: -75.603029
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -18.048
flat angles C4'-P-C4' energy: -16.505
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -11.820
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.179 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -171.423891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.423891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.992456 (E_RNA)
where:
Base-Base interactions energy: -110.739
where: short stacking energy: -42.829
Base-Backbone interact. energy: -0.694
local terms energy: -62.442423
where:
bonds (distance) C4'-P energy: -14.062
bonds (distance) P-C4' energy: -11.793
flat angles C4'-P-C4' energy: -14.140
flat angles P-C4'-P energy: -13.301
tors. eta vs tors. theta energy: -9.146
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -180.875295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.875295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.402110 (E_RNA)
where:
Base-Base interactions energy: -118.948
where: short stacking energy: -36.261
Base-Backbone interact. energy: -0.686
local terms energy: -61.767286
where:
bonds (distance) C4'-P energy: -16.558
bonds (distance) P-C4' energy: -12.213
flat angles C4'-P-C4' energy: -15.684
flat angles P-C4'-P energy: -8.731
tors. eta vs tors. theta energy: -8.582
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -143.620113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.620113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.157224 (E_RNA)
where:
Base-Base interactions energy: -102.065
where: short stacking energy: -41.899
Base-Backbone interact. energy: -0.295
local terms energy: -44.293654
where:
bonds (distance) C4'-P energy: -7.331
bonds (distance) P-C4' energy: -10.978
flat angles C4'-P-C4' energy: -9.758
flat angles P-C4'-P energy: -6.211
tors. eta vs tors. theta energy: -10.016
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -162.151006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.151006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.088937 (E_RNA)
where:
Base-Base interactions energy: -100.748
where: short stacking energy: -35.880
Base-Backbone interact. energy: -0.591
local terms energy: -64.249385
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -12.889
flat angles C4'-P-C4' energy: -14.300
flat angles P-C4'-P energy: -9.612
tors. eta vs tors. theta energy: -9.686
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -243.978487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.978487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.987848 (E_RNA)
where:
Base-Base interactions energy: -159.367
where: short stacking energy: -68.824
Base-Backbone interact. energy: -0.426
local terms energy: -84.194464
where:
bonds (distance) C4'-P energy: -18.759
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -16.794
flat angles P-C4'-P energy: -11.039
tors. eta vs tors. theta energy: -18.621
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -212.283368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.283368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.500001 (E_RNA)
where:
Base-Base interactions energy: -137.410
where: short stacking energy: -50.530
Base-Backbone interact. energy: -0.658
local terms energy: -74.432084
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -12.455
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -11.849
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -215.159370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.159370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.512687 (E_RNA)
where:
Base-Base interactions energy: -140.825
where: short stacking energy: -58.581
Base-Backbone interact. energy: -0.014
local terms energy: -75.972598
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -17.120
flat angles C4'-P-C4' energy: -16.468
flat angles P-C4'-P energy: -10.056
tors. eta vs tors. theta energy: -13.750
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -214.227330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.227330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.972188 (E_RNA)
where:
Base-Base interactions energy: -132.326
where: short stacking energy: -52.097
Base-Backbone interact. energy: -0.407
local terms energy: -82.239290
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -17.324
flat angles C4'-P-C4' energy: -15.748
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -18.250
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -194.239315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.239315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.258755 (E_RNA)
where:
Base-Base interactions energy: -132.383
where: short stacking energy: -49.089
Base-Backbone interact. energy: -0.502
local terms energy: -61.373587
where:
bonds (distance) C4'-P energy: -11.942
bonds (distance) P-C4' energy: -16.436
flat angles C4'-P-C4' energy: -12.010
flat angles P-C4'-P energy: -9.281
tors. eta vs tors. theta energy: -11.704
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: 6, replica: 1
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -173.413834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.413834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.913368 (E_RNA)
where:
Base-Base interactions energy: -119.747
where: short stacking energy: -34.854
Base-Backbone interact. energy: 0.099
local terms energy: -55.789385
where:
bonds (distance) C4'-P energy: -13.329
bonds (distance) P-C4' energy: -16.485
flat angles C4'-P-C4' energy: -7.943
flat angles P-C4'-P energy: -9.094
tors. eta vs tors. theta energy: -8.939
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -151.567427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.567427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.491356 (E_RNA)
where:
Base-Base interactions energy: -105.829
where: short stacking energy: -36.295
Base-Backbone interact. energy: -0.618
local terms energy: -47.044194
where:
bonds (distance) C4'-P energy: -14.369
bonds (distance) P-C4' energy: -13.230
flat angles C4'-P-C4' energy: -7.117
flat angles P-C4'-P energy: -8.209
tors. eta vs tors. theta energy: -4.119
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -148.623225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.623225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.725573 (E_RNA)
where:
Base-Base interactions energy: -105.751
where: short stacking energy: -40.161
Base-Backbone interact. energy: -0.909
local terms energy: -47.138803
where:
bonds (distance) C4'-P energy: -7.259
bonds (distance) P-C4' energy: -17.737
flat angles C4'-P-C4' energy: -5.961
flat angles P-C4'-P energy: -8.618
tors. eta vs tors. theta energy: -7.563
Dist. restrs. and SS energy: 5.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -237.761600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.761600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.912529 (E_RNA)
where:
Base-Base interactions energy: -155.787
where: short stacking energy: -66.474
Base-Backbone interact. energy: -0.053
local terms energy: -82.657238
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -17.131
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -18.931
Dist. restrs. and SS energy: 0.151 (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: 375
Temperature: 0.964286
Total energy: -203.496919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.496919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.341876 (E_RNA)
where:
Base-Base interactions energy: -136.843
where: short stacking energy: -64.502
Base-Backbone interact. energy: -0.098
local terms energy: -69.734070
where:
bonds (distance) C4'-P energy: -10.007
bonds (distance) P-C4' energy: -16.379
flat angles C4'-P-C4' energy: -18.844
flat angles P-C4'-P energy: -10.784
tors. eta vs tors. theta energy: -13.719
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -208.389002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.389002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.691466 (E_RNA)
where:
Base-Base interactions energy: -140.619
where: short stacking energy: -56.063
Base-Backbone interact. energy: -1.993
local terms energy: -66.079443
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -14.928
flat angles C4'-P-C4' energy: -13.863
flat angles P-C4'-P energy: -11.783
tors. eta vs tors. theta energy: -11.155
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -215.111727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.262490 (E_RNA)
where:
Base-Base interactions energy: -135.250
where: short stacking energy: -54.176
Base-Backbone interact. energy: -0.260
local terms energy: -79.752168
where:
bonds (distance) C4'-P energy: -13.842
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -15.355
flat angles P-C4'-P energy: -14.276
tors. eta vs tors. theta energy: -16.726
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: 5, replica: 7
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -217.833600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.833600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.213397 (E_RNA)
where:
Base-Base interactions energy: -141.242
where: short stacking energy: -58.393
Base-Backbone interact. energy: -0.433
local terms energy: -76.538118
where:
bonds (distance) C4'-P energy: -15.590
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -14.384
flat angles P-C4'-P energy: -11.599
tors. eta vs tors. theta energy: -15.428
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 375
Temperature: 1.221429
Total energy: -175.717059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.717059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.891342 (E_RNA)
where:
Base-Base interactions energy: -121.535
where: short stacking energy: -42.545
Base-Backbone interact. energy: -0.588
local terms energy: -59.797041
where:
bonds (distance) C4'-P energy: -14.467
bonds (distance) P-C4' energy: -16.145
flat angles C4'-P-C4' energy: -8.139
flat angles P-C4'-P energy: -11.616
tors. eta vs tors. theta energy: -9.431
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.029 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -147.144724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.144724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.165097 (E_RNA)
where:
Base-Base interactions energy: -87.102
where: short stacking energy: -35.461
Base-Backbone interact. energy: -0.560
local terms energy: -63.502974
where:
bonds (distance) C4'-P energy: -10.696
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -17.958
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -7.198
Dist. restrs. and SS energy: 4.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -153.354995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.354995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.790395 (E_RNA)
where:
Base-Base interactions energy: -107.787
where: short stacking energy: -35.018
Base-Backbone interact. energy: -0.772
local terms energy: -49.398742
where:
bonds (distance) C4'-P energy: -15.766
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -8.225
flat angles P-C4'-P energy: -3.494
tors. eta vs tors. theta energy: -1.731
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -216.883520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.883520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.130827 (E_RNA)
where:
Base-Base interactions energy: -141.904
where: short stacking energy: -58.978
Base-Backbone interact. energy: -0.077
local terms energy: -77.318824
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -14.453
flat angles C4'-P-C4' energy: -17.391
flat angles P-C4'-P energy: -13.666
tors. eta vs tors. theta energy: -14.925
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -222.006066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.006066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.423033 (E_RNA)
where:
Base-Base interactions energy: -151.123
where: short stacking energy: -64.066
Base-Backbone interact. energy: -0.905
local terms energy: -70.395117
where:
bonds (distance) C4'-P energy: -12.547
bonds (distance) P-C4' energy: -20.511
flat angles C4'-P-C4' energy: -14.691
flat angles P-C4'-P energy: -9.292
tors. eta vs tors. theta energy: -13.353
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: 8
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -203.621380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.621380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.785516 (E_RNA)
where:
Base-Base interactions energy: -139.710
where: short stacking energy: -57.357
Base-Backbone interact. energy: 0.300
local terms energy: -64.375558
where:
bonds (distance) C4'-P energy: -12.311
bonds (distance) P-C4' energy: -13.351
flat angles C4'-P-C4' energy: -15.641
flat angles P-C4'-P energy: -10.183
tors. eta vs tors. theta energy: -12.890
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -203.699583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.699583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.730361 (E_RNA)
where:
Base-Base interactions energy: -131.710
where: short stacking energy: -51.881
Base-Backbone interact. energy: -0.529
local terms energy: -74.675554
where:
bonds (distance) C4'-P energy: -11.929
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -17.388
flat angles P-C4'-P energy: -13.716
tors. eta vs tors. theta energy: -14.647
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -222.884423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.884423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.232926 (E_RNA)
where:
Base-Base interactions energy: -150.357
where: short stacking energy: -62.640
Base-Backbone interact. energy: -0.247
local terms energy: -72.628306
where:
bonds (distance) C4'-P energy: -12.789
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -15.549
flat angles P-C4'-P energy: -10.191
tors. eta vs tors. theta energy: -16.964
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: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -184.231861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.231861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.255212 (E_RNA)
where:
Base-Base interactions energy: -117.482
where: short stacking energy: -40.804
Base-Backbone interact. energy: -0.378
local terms energy: -70.168528
where:
bonds (distance) C4'-P energy: -13.916
bonds (distance) P-C4' energy: -16.363
flat angles C4'-P-C4' energy: -17.460
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -10.892
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -148.036590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.036590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.528929 (E_RNA)
where:
Base-Base interactions energy: -90.529
where: short stacking energy: -26.017
Base-Backbone interact. energy: -0.839
local terms energy: -61.808212
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -16.601
flat angles C4'-P-C4' energy: -16.257
flat angles P-C4'-P energy: -7.195
tors. eta vs tors. theta energy: -4.953
Dist. restrs. and SS energy: 4.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -138.027643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.027643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.897399 (E_RNA)
where:
Base-Base interactions energy: -90.933
where: short stacking energy: -30.789
Base-Backbone interact. energy: -0.573
local terms energy: -51.527114
where:
bonds (distance) C4'-P energy: -12.318
bonds (distance) P-C4' energy: -12.516
flat angles C4'-P-C4' energy: -13.750
flat angles P-C4'-P energy: -8.030
tors. eta vs tors. theta energy: -4.912
Dist. restrs. and SS energy: 3.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -215.506839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.506839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.786980 (E_RNA)
where:
Base-Base interactions energy: -137.510
where: short stacking energy: -58.482
Base-Backbone interact. energy: -0.089
local terms energy: -80.355394
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -16.975
flat angles C4'-P-C4' energy: -18.700
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -14.314
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -207.417909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.417909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.967549 (E_RNA)
where:
Base-Base interactions energy: -130.035
where: short stacking energy: -44.499
Base-Backbone interact. energy: -0.510
local terms energy: -77.422491
where:
bonds (distance) C4'-P energy: -18.179
bonds (distance) P-C4' energy: -19.686
flat angles C4'-P-C4' energy: -15.945
flat angles P-C4'-P energy: -14.484
tors. eta vs tors. theta energy: -9.127
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: 3, replica: 5
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -226.953740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.953740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.206343 (E_RNA)
where:
Base-Base interactions energy: -146.554
where: short stacking energy: -63.338
Base-Backbone interact. energy: -1.139
local terms energy: -79.513322
where:
bonds (distance) C4'-P energy: -16.689
bonds (distance) P-C4' energy: -18.624
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -8.149
tors. eta vs tors. theta energy: -19.971
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: 7
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -225.469172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.469172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.145734 (E_RNA)
where:
Base-Base interactions energy: -152.426
where: short stacking energy: -69.742
Base-Backbone interact. energy: -0.445
local terms energy: -73.346407
where:
bonds (distance) C4'-P energy: -15.288
bonds (distance) P-C4' energy: -13.040
flat angles C4'-P-C4' energy: -12.083
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -20.732
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -198.051366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.051366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.382145 (E_RNA)
where:
Base-Base interactions energy: -135.807
where: short stacking energy: -53.770
Base-Backbone interact. energy: -0.471
local terms energy: -62.116144
where:
bonds (distance) C4'-P energy: -11.730
bonds (distance) P-C4' energy: -12.649
flat angles C4'-P-C4' energy: -11.564
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -14.316
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -181.420853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.420853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.715660 (E_RNA)
where:
Base-Base interactions energy: -128.712
where: short stacking energy: -41.342
Base-Backbone interact. energy: -1.011
local terms energy: -52.117751
where:
bonds (distance) C4'-P energy: -9.959
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -11.430
flat angles P-C4'-P energy: -4.343
tors. eta vs tors. theta energy: -8.490
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -155.606881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.606881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.543889 (E_RNA)
where:
Base-Base interactions energy: -107.494
where: short stacking energy: -40.351
Base-Backbone interact. energy: -0.488
local terms energy: -49.562033
where:
bonds (distance) C4'-P energy: -12.712
bonds (distance) P-C4' energy: -9.092
flat angles C4'-P-C4' energy: -9.560
flat angles P-C4'-P energy: -8.977
tors. eta vs tors. theta energy: -9.221
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -167.848653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.848653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.321071 (E_RNA)
where:
Base-Base interactions energy: -107.532
where: short stacking energy: -47.196
Base-Backbone interact. energy: -0.966
local terms energy: -61.315541
where:
bonds (distance) C4'-P energy: -14.998
bonds (distance) P-C4' energy: -17.755
flat angles C4'-P-C4' energy: -10.716
flat angles P-C4'-P energy: -10.395
tors. eta vs tors. theta energy: -7.452
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -214.312073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.312073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.570617 (E_RNA)
where:
Base-Base interactions energy: -140.809
where: short stacking energy: -59.628
Base-Backbone interact. energy: -0.381
local terms energy: -73.380745
where:
bonds (distance) C4'-P energy: -16.409
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -19.894
flat angles P-C4'-P energy: -9.679
tors. eta vs tors. theta energy: -10.660
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: 2
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -222.931572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.931572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.275990 (E_RNA)
where:
Base-Base interactions energy: -141.461
where: short stacking energy: -60.821
Base-Backbone interact. energy: -0.055
local terms energy: -82.398855
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -20.144
flat angles C4'-P-C4' energy: -13.907
flat angles P-C4'-P energy: -14.205
tors. eta vs tors. theta energy: -15.672
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -225.994623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.994623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.052828 (E_RNA)
where:
Base-Base interactions energy: -151.899
where: short stacking energy: -68.786
Base-Backbone interact. energy: -0.328
local terms energy: -74.826644
where:
bonds (distance) C4'-P energy: -16.466
bonds (distance) P-C4' energy: -14.512
flat angles C4'-P-C4' energy: -13.702
flat angles P-C4'-P energy: -7.232
tors. eta vs tors. theta energy: -22.914
Dist. restrs. and SS energy: 1.058 (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: 5
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -221.246116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.246116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.360145 (E_RNA)
where:
Base-Base interactions energy: -141.358
where: short stacking energy: -51.057
Base-Backbone interact. energy: -0.777
local terms energy: -79.225041
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -17.752
flat angles P-C4'-P energy: -9.381
tors. eta vs tors. theta energy: -21.129
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -170.432775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.432775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.903440 (E_RNA)
where:
Base-Base interactions energy: -111.983
where: short stacking energy: -39.074
Base-Backbone interact. energy: -0.093
local terms energy: -60.712292
where:
bonds (distance) C4'-P energy: -12.298
bonds (distance) P-C4' energy: -16.476
flat angles C4'-P-C4' energy: -11.358
flat angles P-C4'-P energy: -12.834
tors. eta vs tors. theta energy: -7.747
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -172.542153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.542153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.090070 (E_RNA)
where:
Base-Base interactions energy: -114.067
where: short stacking energy: -46.413
Base-Backbone interact. energy: 0.074
local terms energy: -59.096373
where:
bonds (distance) C4'-P energy: -13.739
bonds (distance) P-C4' energy: -13.712
flat angles C4'-P-C4' energy: -14.528
flat angles P-C4'-P energy: -9.724
tors. eta vs tors. theta energy: -7.394
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -143.601792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.601792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.711604 (E_RNA)
where:
Base-Base interactions energy: -89.237
where: short stacking energy: -28.090
Base-Backbone interact. energy: -0.432
local terms energy: -57.375782
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -11.853
flat angles P-C4'-P energy: -9.422
tors. eta vs tors. theta energy: -3.395
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -126.017905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.017905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.228407 (E_RNA)
where:
Base-Base interactions energy: -82.380
where: short stacking energy: -31.048
Base-Backbone interact. energy: -0.317
local terms energy: -45.531149
where:
bonds (distance) C4'-P energy: -8.555
bonds (distance) P-C4' energy: -15.446
flat angles C4'-P-C4' energy: -10.967
flat angles P-C4'-P energy: -6.010
tors. eta vs tors. theta energy: -4.554
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -223.022263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.022263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.045707 (E_RNA)
where:
Base-Base interactions energy: -138.981
where: short stacking energy: -50.478
Base-Backbone interact. energy: -0.422
local terms energy: -83.642954
where:
bonds (distance) C4'-P energy: -18.818
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -20.611
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -12.854
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: 379
Temperature: 0.964286
Total energy: -232.231947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.231947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.590810 (E_RNA)
where:
Base-Base interactions energy: -157.859
where: short stacking energy: -67.155
Base-Backbone interact. energy: -0.228
local terms energy: -74.991555
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -14.452
flat angles C4'-P-C4' energy: -12.813
flat angles P-C4'-P energy: -10.608
tors. eta vs tors. theta energy: -20.350
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -212.002331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.002331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.184457 (E_RNA)
where:
Base-Base interactions energy: -143.591
where: short stacking energy: -55.965
Base-Backbone interact. energy: -0.009
local terms energy: -69.444806
where:
bonds (distance) C4'-P energy: -15.005
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -12.904
flat angles P-C4'-P energy: -10.394
tors. eta vs tors. theta energy: -16.520
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -218.204816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.204816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.204816 (E_RNA)
where:
Base-Base interactions energy: -143.012
where: short stacking energy: -52.494
Base-Backbone interact. energy: 0.829
local terms energy: -76.286073
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -13.511
flat angles P-C4'-P energy: -15.258
tors. eta vs tors. theta energy: -12.408
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -180.939568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.939568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.085452 (E_RNA)
where:
Base-Base interactions energy: -115.795
where: short stacking energy: -39.198
Base-Backbone interact. energy: -1.277
local terms energy: -66.546372
where:
bonds (distance) C4'-P energy: -19.982
bonds (distance) P-C4' energy: -16.044
flat angles C4'-P-C4' energy: -14.720
flat angles P-C4'-P energy: -7.862
tors. eta vs tors. theta energy: -7.938
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -155.004565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.004565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.443232 (E_RNA)
where:
Base-Base interactions energy: -99.080
where: short stacking energy: -36.363
Base-Backbone interact. energy: -0.212
local terms energy: -57.151701
where:
bonds (distance) C4'-P energy: -14.049
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -9.962
flat angles P-C4'-P energy: -6.370
tors. eta vs tors. theta energy: -8.636
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: 7, replica: 4
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -166.053934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.053934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.741240 (E_RNA)
where:
Base-Base interactions energy: -109.909
where: short stacking energy: -38.938
Base-Backbone interact. energy: -0.156
local terms energy: -56.676067
where:
bonds (distance) C4'-P energy: -14.828
bonds (distance) P-C4' energy: -12.142
flat angles C4'-P-C4' energy: -9.210
flat angles P-C4'-P energy: -10.766
tors. eta vs tors. theta energy: -9.731
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: 8, replica: 6
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -83.053573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.053573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.441529 (E_RNA)
where:
Base-Base interactions energy: -48.624
where: short stacking energy: -21.272
Base-Backbone interact. energy: -0.152
local terms energy: -44.368269
where:
bonds (distance) C4'-P energy: -9.744
bonds (distance) P-C4' energy: -15.869
flat angles C4'-P-C4' energy: -10.517
flat angles P-C4'-P energy: -6.376
tors. eta vs tors. theta energy: -1.861
Dist. restrs. and SS energy: 9.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -235.958226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.958226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.255369 (E_RNA)
where:
Base-Base interactions energy: -155.462
where: short stacking energy: -69.808
Base-Backbone interact. energy: -0.207
local terms energy: -80.586604
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -15.294
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -19.806
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: 8
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -224.436184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.436184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.470267 (E_RNA)
where:
Base-Base interactions energy: -153.359
where: short stacking energy: -63.242
Base-Backbone interact. energy: -0.318
local terms energy: -70.793391
where:
bonds (distance) C4'-P energy: -11.446
bonds (distance) P-C4' energy: -17.377
flat angles C4'-P-C4' energy: -17.514
flat angles P-C4'-P energy: -10.080
tors. eta vs tors. theta energy: -14.377
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -206.337304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.337304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.719564 (E_RNA)
where:
Base-Base interactions energy: -131.386
where: short stacking energy: -42.113
Base-Backbone interact. energy: 0.188
local terms energy: -75.521129
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -11.870
flat angles C4'-P-C4' energy: -19.435
flat angles P-C4'-P energy: -13.849
tors. eta vs tors. theta energy: -12.626
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: 2
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -201.005010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.005010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.157898 (E_RNA)
where:
Base-Base interactions energy: -141.560
where: short stacking energy: -61.473
Base-Backbone interact. energy: -0.062
local terms energy: -62.361126
where:
bonds (distance) C4'-P energy: -10.104
bonds (distance) P-C4' energy: -8.135
flat angles C4'-P-C4' energy: -17.147
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -13.706
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -162.884175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.884175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.580107 (E_RNA)
where:
Base-Base interactions energy: -98.815
where: short stacking energy: -35.929
Base-Backbone interact. energy: -0.186
local terms energy: -66.600906
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -14.052
flat angles P-C4'-P energy: -9.041
tors. eta vs tors. theta energy: -10.482
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -175.346220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.346220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.454206 (E_RNA)
where:
Base-Base interactions energy: -131.347
where: short stacking energy: -47.078
Base-Backbone interact. energy: -0.399
local terms energy: -46.804572
where:
bonds (distance) C4'-P energy: -6.547
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -7.749
flat angles P-C4'-P energy: -6.967
tors. eta vs tors. theta energy: -7.680
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -164.918500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.918500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.745481 (E_RNA)
where:
Base-Base interactions energy: -111.030
where: short stacking energy: -48.738
Base-Backbone interact. energy: -0.005
local terms energy: -58.150103
where:
bonds (distance) C4'-P energy: -13.659
bonds (distance) P-C4' energy: -17.622
flat angles C4'-P-C4' energy: -6.779
flat angles P-C4'-P energy: -10.611
tors. eta vs tors. theta energy: -9.479
Dist. restrs. and SS energy: 3.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -59.145377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -59.145377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -67.401643 (E_RNA)
where:
Base-Base interactions energy: -26.586
where: short stacking energy: -3.283
Base-Backbone interact. energy: -0.564
local terms energy: -40.949114
where:
bonds (distance) C4'-P energy: -13.547
bonds (distance) P-C4' energy: -11.098
flat angles C4'-P-C4' energy: -10.446
flat angles P-C4'-P energy: -6.868
tors. eta vs tors. theta energy: 1.010
Dist. restrs. and SS energy: 8.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -247.472224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.472224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.533667 (E_RNA)
where:
Base-Base interactions energy: -164.100
where: short stacking energy: -74.262
Base-Backbone interact. energy: -0.271
local terms energy: -83.348652
where:
bonds (distance) C4'-P energy: -17.092
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -12.228
tors. eta vs tors. theta energy: -19.711
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -211.118051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.118051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.436726 (E_RNA)
where:
Base-Base interactions energy: -141.172
where: short stacking energy: -56.196
Base-Backbone interact. energy: -0.728
local terms energy: -69.773871
where:
bonds (distance) C4'-P energy: -10.634
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -18.415
flat angles P-C4'-P energy: -8.599
tors. eta vs tors. theta energy: -14.965
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -224.936130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.936130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.970213 (E_RNA)
where:
Base-Base interactions energy: -153.362
where: short stacking energy: -63.239
Base-Backbone interact. energy: -0.315
local terms energy: -71.293476
where:
bonds (distance) C4'-P energy: -11.483
bonds (distance) P-C4' energy: -17.148
flat angles C4'-P-C4' energy: -17.651
flat angles P-C4'-P energy: -10.201
tors. eta vs tors. theta energy: -14.810
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: 4, replica: 2
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -185.262088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.262088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.112601 (E_RNA)
where:
Base-Base interactions energy: -123.934
where: short stacking energy: -47.876
Base-Backbone interact. energy: 1.053
local terms energy: -65.310085
where:
bonds (distance) C4'-P energy: -14.041
bonds (distance) P-C4' energy: -13.942
flat angles C4'-P-C4' energy: -12.029
flat angles P-C4'-P energy: -15.060
tors. eta vs tors. theta energy: -10.239
Dist. restrs. and SS energy: 1.851 (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: 3
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -145.431723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.431723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.919504 (E_RNA)
where:
Base-Base interactions energy: -91.673
where: short stacking energy: -26.208
Base-Backbone interact. energy: -0.337
local terms energy: -56.909920
where:
bonds (distance) C4'-P energy: -16.331
bonds (distance) P-C4' energy: -19.528
flat angles C4'-P-C4' energy: -11.920
flat angles P-C4'-P energy: -6.341
tors. eta vs tors. theta energy: -2.790
Dist. restrs. and SS energy: 3.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -183.409903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.409903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.714185 (E_RNA)
where:
Base-Base interactions energy: -117.902
where: short stacking energy: -39.582
Base-Backbone interact. energy: -0.849
local terms energy: -65.912113
where:
bonds (distance) C4'-P energy: -17.299
bonds (distance) P-C4' energy: -15.461
flat angles C4'-P-C4' energy: -14.039
flat angles P-C4'-P energy: -8.133
tors. eta vs tors. theta energy: -10.981
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -158.209869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.209869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.894450 (E_RNA)
where:
Base-Base interactions energy: -100.029
where: short stacking energy: -29.878
Base-Backbone interact. energy: -0.226
local terms energy: -61.800677
where:
bonds (distance) C4'-P energy: -6.691
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -17.122
flat angles P-C4'-P energy: -9.453
tors. eta vs tors. theta energy: -9.092
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -87.874869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.874869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -93.911007 (E_RNA)
where:
Base-Base interactions energy: -53.947
where: short stacking energy: -26.989
Base-Backbone interact. energy: 0.613
local terms energy: -42.411835
where:
bonds (distance) C4'-P energy: -11.904
bonds (distance) P-C4' energy: -18.537
flat angles C4'-P-C4' energy: -2.153
flat angles P-C4'-P energy: -4.117
tors. eta vs tors. theta energy: -5.701
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -225.370862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.370862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.353522 (E_RNA)
where:
Base-Base interactions energy: -149.533
where: short stacking energy: -63.055
Base-Backbone interact. energy: -0.683
local terms energy: -76.137146
where:
bonds (distance) C4'-P energy: -16.372
bonds (distance) P-C4' energy: -15.926
flat angles C4'-P-C4' energy: -14.226
flat angles P-C4'-P energy: -13.374
tors. eta vs tors. theta energy: -16.239
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -247.512651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.512651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.794009 (E_RNA)
where:
Base-Base interactions energy: -163.238
where: short stacking energy: -71.378
Base-Backbone interact. energy: -0.278
local terms energy: -84.540928
where:
bonds (distance) C4'-P energy: -16.132
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -16.871
flat angles P-C4'-P energy: -14.433
tors. eta vs tors. theta energy: -16.957
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -217.067594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.067594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.211249 (E_RNA)
where:
Base-Base interactions energy: -150.948
where: short stacking energy: -68.253
Base-Backbone interact. energy: -0.024
local terms energy: -66.239544
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -11.194
flat angles C4'-P-C4' energy: -16.776
flat angles P-C4'-P energy: -5.768
tors. eta vs tors. theta energy: -18.766
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -176.336300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.336300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.936195 (E_RNA)
where:
Base-Base interactions energy: -125.144
where: short stacking energy: -45.889
Base-Backbone interact. energy: -0.406
local terms energy: -53.385775
where:
bonds (distance) C4'-P energy: -13.171
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -7.399
flat angles P-C4'-P energy: -9.028
tors. eta vs tors. theta energy: -8.604
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: 5, replica: 1
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -187.784351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.784351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.428390 (E_RNA)
where:
Base-Base interactions energy: -126.637
where: short stacking energy: -48.237
Base-Backbone interact. energy: -1.013
local terms energy: -64.305920
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -9.866
flat angles C4'-P-C4' energy: -15.996
flat angles P-C4'-P energy: -5.559
tors. eta vs tors. theta energy: -17.271
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -158.382054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.382054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.496568 (E_RNA)
where:
Base-Base interactions energy: -100.106
where: short stacking energy: -50.631
Base-Backbone interact. energy: -0.300
local terms energy: -63.090379
where:
bonds (distance) C4'-P energy: -13.416
bonds (distance) P-C4' energy: -18.293
flat angles C4'-P-C4' energy: -7.532
flat angles P-C4'-P energy: -13.359
tors. eta vs tors. theta energy: -10.491
Dist. restrs. and SS energy: 5.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -155.864178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.864178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.503095 (E_RNA)
where:
Base-Base interactions energy: -106.519
where: short stacking energy: -45.292
Base-Backbone interact. energy: -0.260
local terms energy: -51.723758
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -12.883
flat angles P-C4'-P energy: -1.932
tors. eta vs tors. theta energy: -5.511
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -92.037355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.037355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.336965 (E_RNA)
where:
Base-Base interactions energy: -50.551
where: short stacking energy: -16.737
Base-Backbone interact. energy: -0.412
local terms energy: -54.999793
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -15.264
flat angles C4'-P-C4' energy: -10.482
flat angles P-C4'-P energy: -9.178
tors. eta vs tors. theta energy: -6.866
Dist. restrs. and SS energy: 11.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -215.483464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.483464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.564422 (E_RNA)
where:
Base-Base interactions energy: -141.786
where: short stacking energy: -56.505
Base-Backbone interact. energy: -0.700
local terms energy: -73.078334
where:
bonds (distance) C4'-P energy: -14.758
bonds (distance) P-C4' energy: -15.855
flat angles C4'-P-C4' energy: -15.860
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -13.187
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: 383
Temperature: 0.964286
Total energy: -224.977198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.977198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.589591 (E_RNA)
where:
Base-Base interactions energy: -145.117
where: short stacking energy: -64.559
Base-Backbone interact. energy: -0.442
local terms energy: -80.030449
where:
bonds (distance) C4'-P energy: -18.328
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -15.792
flat angles P-C4'-P energy: -10.464
tors. eta vs tors. theta energy: -17.272
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: 3, replica: 7
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -232.103224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.103224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.300801 (E_RNA)
where:
Base-Base interactions energy: -161.859
where: short stacking energy: -69.557
Base-Backbone interact. energy: -0.088
local terms energy: -70.353778
where:
bonds (distance) C4'-P energy: -12.018
bonds (distance) P-C4' energy: -16.861
flat angles C4'-P-C4' energy: -20.339
flat angles P-C4'-P energy: -4.352
tors. eta vs tors. theta energy: -16.783
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: 1
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -195.281989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.281989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.741679 (E_RNA)
where:
Base-Base interactions energy: -135.566
where: short stacking energy: -50.740
Base-Backbone interact. energy: -1.005
local terms energy: -61.123574
where:
bonds (distance) C4'-P energy: -11.829
bonds (distance) P-C4' energy: -14.325
flat angles C4'-P-C4' energy: -15.974
flat angles P-C4'-P energy: -9.728
tors. eta vs tors. theta energy: -9.267
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -183.092199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.092199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.839126 (E_RNA)
where:
Base-Base interactions energy: -116.955
where: short stacking energy: -56.163
Base-Backbone interact. energy: -0.326
local terms energy: -71.142816
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -15.454
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -11.286
Dist. restrs. and SS energy: 4.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -182.778042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.778042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.128983 (E_RNA)
where:
Base-Base interactions energy: -126.054
where: short stacking energy: -47.554
Base-Backbone interact. energy: -0.185
local terms energy: -56.890233
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -14.853
flat angles C4'-P-C4' energy: -9.371
flat angles P-C4'-P energy: -7.636
tors. eta vs tors. theta energy: -10.114
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: 7, replica: 3
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -138.445674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.445674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.363918 (E_RNA)
where:
Base-Base interactions energy: -87.714
where: short stacking energy: -39.242
Base-Backbone interact. energy: -0.018
local terms energy: -55.631874
where:
bonds (distance) C4'-P energy: -14.160
bonds (distance) P-C4' energy: -10.796
flat angles C4'-P-C4' energy: -13.853
flat angles P-C4'-P energy: -7.557
tors. eta vs tors. theta energy: -9.265
Dist. restrs. and SS energy: 4.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -107.702668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.702668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.262399 (E_RNA)
where:
Base-Base interactions energy: -63.032
where: short stacking energy: -31.130
Base-Backbone interact. energy: -0.829
local terms energy: -56.526372
where:
bonds (distance) C4'-P energy: -15.056
bonds (distance) P-C4' energy: -15.792
flat angles C4'-P-C4' energy: -14.329
flat angles P-C4'-P energy: -5.818
tors. eta vs tors. theta energy: -5.532
Dist. restrs. and SS energy: 9.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.125 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -220.375133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.375133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.847375 (E_RNA)
where:
Base-Base interactions energy: -148.671
where: short stacking energy: -60.328
Base-Backbone interact. energy: -0.242
local terms energy: -71.933747
where:
bonds (distance) C4'-P energy: -17.858
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -14.928
flat angles P-C4'-P energy: -11.441
tors. eta vs tors. theta energy: -11.585
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: 2, replica: 5
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -218.613467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.613467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.007407 (E_RNA)
where:
Base-Base interactions energy: -138.377
where: short stacking energy: -55.291
Base-Backbone interact. energy: -1.021
local terms energy: -80.242131
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -15.827
flat angles C4'-P-C4' energy: -20.530
flat angles P-C4'-P energy: -10.280
tors. eta vs tors. theta energy: -15.494
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -224.153015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.153015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.797308 (E_RNA)
where:
Base-Base interactions energy: -148.083
where: short stacking energy: -62.921
Base-Backbone interact. energy: -0.520
local terms energy: -76.544677
where:
bonds (distance) C4'-P energy: -12.226
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -12.888
flat angles P-C4'-P energy: -14.098
tors. eta vs tors. theta energy: -17.098
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -186.087670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.087670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.529426 (E_RNA)
where:
Base-Base interactions energy: -121.020
where: short stacking energy: -44.778
Base-Backbone interact. energy: -0.701
local terms energy: -64.809138
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -14.862
flat angles C4'-P-C4' energy: -16.097
flat angles P-C4'-P energy: -9.215
tors. eta vs tors. theta energy: -11.443
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -176.849940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.953289 (E_RNA)
where:
Base-Base interactions energy: -117.586
where: short stacking energy: -43.845
Base-Backbone interact. energy: -0.104
local terms energy: -63.262352
where:
bonds (distance) C4'-P energy: -13.075
bonds (distance) P-C4' energy: -16.936
flat angles C4'-P-C4' energy: -12.771
flat angles P-C4'-P energy: -9.889
tors. eta vs tors. theta energy: -10.592
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -190.167079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.167079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.631491 (E_RNA)
where:
Base-Base interactions energy: -127.534
where: short stacking energy: -50.614
Base-Backbone interact. energy: 0.192
local terms energy: -65.259403
where:
bonds (distance) C4'-P energy: -14.596
bonds (distance) P-C4' energy: -12.533
flat angles C4'-P-C4' energy: -15.807
flat angles P-C4'-P energy: -11.572
tors. eta vs tors. theta energy: -10.751
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -136.339840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.339840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.269887 (E_RNA)
where:
Base-Base interactions energy: -89.664
where: short stacking energy: -38.054
Base-Backbone interact. energy: -0.473
local terms energy: -53.132607
where:
bonds (distance) C4'-P energy: -12.091
bonds (distance) P-C4' energy: -13.037
flat angles C4'-P-C4' energy: -11.897
flat angles P-C4'-P energy: -6.995
tors. eta vs tors. theta energy: -9.113
Dist. restrs. and SS energy: 6.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -121.053955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.053955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.335016 (E_RNA)
where:
Base-Base interactions energy: -77.980
where: short stacking energy: -33.120
Base-Backbone interact. energy: 0.945
local terms energy: -53.595253
where:
bonds (distance) C4'-P energy: -14.605
bonds (distance) P-C4' energy: -12.339
flat angles C4'-P-C4' energy: -13.819
flat angles P-C4'-P energy: -9.296
tors. eta vs tors. theta energy: -3.537
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.296 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -221.237684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.237684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.599970 (E_RNA)
where:
Base-Base interactions energy: -143.147
where: short stacking energy: -58.542
Base-Backbone interact. energy: -0.126
local terms energy: -78.326354
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -16.581
flat angles C4'-P-C4' energy: -16.179
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -13.169
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -225.991235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.991235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.176674 (E_RNA)
where:
Base-Base interactions energy: -150.502
where: short stacking energy: -61.895
Base-Backbone interact. energy: -0.576
local terms energy: -75.099396
where:
bonds (distance) C4'-P energy: -12.816
bonds (distance) P-C4' energy: -13.326
flat angles C4'-P-C4' energy: -16.980
flat angles P-C4'-P energy: -13.595
tors. eta vs tors. theta energy: -18.382
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: 5
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -214.057967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.057967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.159286 (E_RNA)
where:
Base-Base interactions energy: -141.009
where: short stacking energy: -53.269
Base-Backbone interact. energy: -0.904
local terms energy: -72.840867
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -17.333
flat angles C4'-P-C4' energy: -14.827
flat angles P-C4'-P energy: -8.363
tors. eta vs tors. theta energy: -14.165
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -186.030410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.030410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.495804 (E_RNA)
where:
Base-Base interactions energy: -120.123
where: short stacking energy: -34.458
Base-Backbone interact. energy: -0.843
local terms energy: -65.529871
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -13.013
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -9.968
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -197.532108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.532108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.907842 (E_RNA)
where:
Base-Base interactions energy: -127.902
where: short stacking energy: -44.001
Base-Backbone interact. energy: -0.205
local terms energy: -70.340623
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -14.145
flat angles P-C4'-P energy: -10.487
tors. eta vs tors. theta energy: -11.548
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -195.000191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.000191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.703178 (E_RNA)
where:
Base-Base interactions energy: -124.726
where: short stacking energy: -43.172
Base-Backbone interact. energy: -0.120
local terms energy: -70.932208
where:
bonds (distance) C4'-P energy: -17.635
bonds (distance) P-C4' energy: -10.631
flat angles C4'-P-C4' energy: -16.095
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -14.387
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -141.804475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.804475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.628272 (E_RNA)
where:
Base-Base interactions energy: -88.042
where: short stacking energy: -29.702
Base-Backbone interact. energy: -0.261
local terms energy: -56.324737
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -9.214
flat angles C4'-P-C4' energy: -15.244
flat angles P-C4'-P energy: -10.556
tors. eta vs tors. theta energy: -7.837
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -100.449276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.449276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.598718 (E_RNA)
where:
Base-Base interactions energy: -66.196
where: short stacking energy: -19.170
Base-Backbone interact. energy: -0.663
local terms energy: -38.075042
where:
bonds (distance) C4'-P energy: -11.336
bonds (distance) P-C4' energy: -13.754
flat angles C4'-P-C4' energy: -6.927
flat angles P-C4'-P energy: -4.895
tors. eta vs tors. theta energy: -1.163
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -239.198054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.198054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.916410 (E_RNA)
where:
Base-Base interactions energy: -156.539
where: short stacking energy: -65.237
Base-Backbone interact. energy: -0.341
local terms energy: -83.036152
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -16.250
flat angles C4'-P-C4' energy: -18.328
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -17.993
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: 2, replica: 8
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -222.121369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.237218 (E_RNA)
where:
Base-Base interactions energy: -156.897
where: short stacking energy: -67.185
Base-Backbone interact. energy: -0.316
local terms energy: -65.809179
where:
bonds (distance) C4'-P energy: -14.257
bonds (distance) P-C4' energy: -12.236
flat angles C4'-P-C4' energy: -16.109
flat angles P-C4'-P energy: -5.179
tors. eta vs tors. theta energy: -18.028
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -197.873647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.873647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.099962 (E_RNA)
where:
Base-Base interactions energy: -125.754
where: short stacking energy: -43.283
Base-Backbone interact. energy: -0.835
local terms energy: -71.511033
where:
bonds (distance) C4'-P energy: -17.950
bonds (distance) P-C4' energy: -16.637
flat angles C4'-P-C4' energy: -16.396
flat angles P-C4'-P energy: -8.319
tors. eta vs tors. theta energy: -12.210
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: 5
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -211.299128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.299128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.545485 (E_RNA)
where:
Base-Base interactions energy: -137.931
where: short stacking energy: -54.908
Base-Backbone interact. energy: -0.393
local terms energy: -73.221954
where:
bonds (distance) C4'-P energy: -17.219
bonds (distance) P-C4' energy: -16.488
flat angles C4'-P-C4' energy: -17.671
flat angles P-C4'-P energy: -9.615
tors. eta vs tors. theta energy: -12.229
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: 4
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -194.593354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.593354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.665455 (E_RNA)
where:
Base-Base interactions energy: -136.148
where: short stacking energy: -50.297
Base-Backbone interact. energy: -0.747
local terms energy: -58.433322
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -10.871
flat angles P-C4'-P energy: -5.954
tors. eta vs tors. theta energy: -7.344
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -203.088140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.088140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.721830 (E_RNA)
where:
Base-Base interactions energy: -131.159
where: short stacking energy: -49.705
Base-Backbone interact. energy: -0.121
local terms energy: -72.473995
where:
bonds (distance) C4'-P energy: -18.210
bonds (distance) P-C4' energy: -16.214
flat angles C4'-P-C4' energy: -12.037
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -12.628
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 386
Temperature: 1.285714
Total energy: -162.693490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.693490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.385656 (E_RNA)
where:
Base-Base interactions energy: -109.095
where: short stacking energy: -44.836
Base-Backbone interact. energy: -0.178
local terms energy: -56.112642
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -16.603
flat angles C4'-P-C4' energy: -9.950
flat angles P-C4'-P energy: -9.094
tors. eta vs tors. theta energy: -5.966
Dist. restrs. and SS energy: 2.692 (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: 6
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -82.158632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.158632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.244848 (E_RNA)
where:
Base-Base interactions energy: -47.109
where: short stacking energy: -19.101
Base-Backbone interact. energy: -0.296
local terms energy: -44.745998
where:
bonds (distance) C4'-P energy: -12.396
bonds (distance) P-C4' energy: -9.832
flat angles C4'-P-C4' energy: -14.064
flat angles P-C4'-P energy: -7.766
tors. eta vs tors. theta energy: -0.689
Dist. restrs. and SS energy: 9.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -240.496478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.496478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.558222 (E_RNA)
where:
Base-Base interactions energy: -159.593
where: short stacking energy: -70.973
Base-Backbone interact. energy: -0.475
local terms energy: -81.000431
where:
bonds (distance) C4'-P energy: -17.722
bonds (distance) P-C4' energy: -15.785
flat angles C4'-P-C4' energy: -16.371
flat angles P-C4'-P energy: -9.774
tors. eta vs tors. theta energy: -21.348
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -221.018688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.018688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.040489 (E_RNA)
where:
Base-Base interactions energy: -142.105
where: short stacking energy: -56.465
Base-Backbone interact. energy: -0.138
local terms energy: -78.797789
where:
bonds (distance) C4'-P energy: -12.567
bonds (distance) P-C4' energy: -20.259
flat angles C4'-P-C4' energy: -17.935
flat angles P-C4'-P energy: -11.831
tors. eta vs tors. theta energy: -16.207
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -206.967194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.967194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.089006 (E_RNA)
where:
Base-Base interactions energy: -139.016
where: short stacking energy: -54.011
Base-Backbone interact. energy: -0.642
local terms energy: -69.642707
where:
bonds (distance) C4'-P energy: -10.051
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -17.866
flat angles P-C4'-P energy: -11.032
tors. eta vs tors. theta energy: -10.762
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -213.302714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.302714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.497908 (E_RNA)
where:
Base-Base interactions energy: -151.340
where: short stacking energy: -62.357
Base-Backbone interact. energy: 2.951
local terms energy: -65.109083
where:
bonds (distance) C4'-P energy: -9.248
bonds (distance) P-C4' energy: -13.242
flat angles C4'-P-C4' energy: -16.308
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -14.972
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: 387
Temperature: 1.157143
Total energy: -192.243070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.243070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.668428 (E_RNA)
where:
Base-Base interactions energy: -130.939
where: short stacking energy: -45.725
Base-Backbone interact. energy: -0.391
local terms energy: -62.604501
where:
bonds (distance) C4'-P energy: -11.731
bonds (distance) P-C4' energy: -16.585
flat angles C4'-P-C4' energy: -14.634
flat angles P-C4'-P energy: -10.020
tors. eta vs tors. theta energy: -9.634
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -199.707881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.707881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.878386 (E_RNA)
where:
Base-Base interactions energy: -124.485
where: short stacking energy: -51.265
Base-Backbone interact. energy: -0.104
local terms energy: -75.289523
where:
bonds (distance) C4'-P energy: -16.045
bonds (distance) P-C4' energy: -14.692
flat angles C4'-P-C4' energy: -16.554
flat angles P-C4'-P energy: -13.737
tors. eta vs tors. theta energy: -14.262
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -150.039125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.039125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.898169 (E_RNA)
where:
Base-Base interactions energy: -102.070
where: short stacking energy: -36.186
Base-Backbone interact. energy: -0.469
local terms energy: -51.358487
where:
bonds (distance) C4'-P energy: -14.135
bonds (distance) P-C4' energy: -11.637
flat angles C4'-P-C4' energy: -6.274
flat angles P-C4'-P energy: -10.493
tors. eta vs tors. theta energy: -8.818
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -111.082054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.082054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.850731 (E_RNA)
where:
Base-Base interactions energy: -64.451
where: short stacking energy: -16.669
Base-Backbone interact. energy: -1.237
local terms energy: -49.294904
where:
bonds (distance) C4'-P energy: -13.756
bonds (distance) P-C4' energy: -10.010
flat angles C4'-P-C4' energy: -11.380
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -0.438
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -227.555865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.555865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.670216 (E_RNA)
where:
Base-Base interactions energy: -145.316
where: short stacking energy: -62.738
Base-Backbone interact. energy: -0.397
local terms energy: -81.956452
where:
bonds (distance) C4'-P energy: -15.339
bonds (distance) P-C4' energy: -20.238
flat angles C4'-P-C4' energy: -16.506
flat angles P-C4'-P energy: -13.363
tors. eta vs tors. theta energy: -16.510
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: 7
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -225.612331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.612331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.036832 (E_RNA)
where:
Base-Base interactions energy: -149.086
where: short stacking energy: -60.982
Base-Backbone interact. energy: -0.302
local terms energy: -76.648740
where:
bonds (distance) C4'-P energy: -17.000
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -14.997
flat angles P-C4'-P energy: -8.252
tors. eta vs tors. theta energy: -18.106
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: 3, replica: 5
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -205.178602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.178602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.836787 (E_RNA)
where:
Base-Base interactions energy: -135.032
where: short stacking energy: -55.021
Base-Backbone interact. energy: -0.624
local terms energy: -70.848626
where:
bonds (distance) C4'-P energy: -19.414
bonds (distance) P-C4' energy: -15.472
flat angles C4'-P-C4' energy: -13.951
flat angles P-C4'-P energy: -8.739
tors. eta vs tors. theta energy: -13.272
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -213.975846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.975846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.615919 (E_RNA)
where:
Base-Base interactions energy: -147.033
where: short stacking energy: -60.202
Base-Backbone interact. energy: -0.516
local terms energy: -67.324862
where:
bonds (distance) C4'-P energy: -10.953
bonds (distance) P-C4' energy: -17.373
flat angles C4'-P-C4' energy: -15.967
flat angles P-C4'-P energy: -12.000
tors. eta vs tors. theta energy: -11.032
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -187.485928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.485928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.652971 (E_RNA)
where:
Base-Base interactions energy: -119.695
where: short stacking energy: -48.245
Base-Backbone interact. energy: -0.254
local terms energy: -70.143341
where:
bonds (distance) C4'-P energy: -15.781
bonds (distance) P-C4' energy: -14.941
flat angles C4'-P-C4' energy: -13.663
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -13.914
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -186.092700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.092700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.327872 (E_RNA)
where:
Base-Base interactions energy: -119.953
where: short stacking energy: -40.890
Base-Backbone interact. energy: -0.400
local terms energy: -65.974948
where:
bonds (distance) C4'-P energy: -16.732
bonds (distance) P-C4' energy: -15.331
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -6.674
tors. eta vs tors. theta energy: -11.256
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -150.740688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.740688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.262216 (E_RNA)
where:
Base-Base interactions energy: -108.411
where: short stacking energy: -45.616
Base-Backbone interact. energy: -0.271
local terms energy: -45.580600
where:
bonds (distance) C4'-P energy: -5.494
bonds (distance) P-C4' energy: -13.522
flat angles C4'-P-C4' energy: -7.341
flat angles P-C4'-P energy: -8.004
tors. eta vs tors. theta energy: -11.220
Dist. restrs. and SS energy: 3.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -112.912612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.912612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.212620 (E_RNA)
where:
Base-Base interactions energy: -66.126
where: short stacking energy: -31.956
Base-Backbone interact. energy: -0.136
local terms energy: -55.950687
where:
bonds (distance) C4'-P energy: -11.681
bonds (distance) P-C4' energy: -16.724
flat angles C4'-P-C4' energy: -15.836
flat angles P-C4'-P energy: -10.882
tors. eta vs tors. theta energy: -0.827
Dist. restrs. and SS energy: 9.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -215.768173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.768173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.861382 (E_RNA)
where:
Base-Base interactions energy: -140.052
where: short stacking energy: -61.041
Base-Backbone interact. energy: -0.263
local terms energy: -75.742460
where:
bonds (distance) C4'-P energy: -14.724
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -15.610
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -13.165
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -216.383776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.383776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.474593 (E_RNA)
where:
Base-Base interactions energy: -142.331
where: short stacking energy: -58.664
Base-Backbone interact. energy: 0.028
local terms energy: -74.172012
where:
bonds (distance) C4'-P energy: -15.330
bonds (distance) P-C4' energy: -12.542
flat angles C4'-P-C4' energy: -16.556
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -15.138
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -188.050376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.050376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.319173 (E_RNA)
where:
Base-Base interactions energy: -130.713
where: short stacking energy: -50.535
Base-Backbone interact. energy: 0.346
local terms energy: -60.899202
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -12.445
flat angles C4'-P-C4' energy: -15.694
flat angles P-C4'-P energy: -4.796
tors. eta vs tors. theta energy: -13.531
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -208.908515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.908515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.386304 (E_RNA)
where:
Base-Base interactions energy: -147.447
where: short stacking energy: -56.566
Base-Backbone interact. energy: -0.349
local terms energy: -61.661937
where:
bonds (distance) C4'-P energy: -6.577
bonds (distance) P-C4' energy: -15.663
flat angles C4'-P-C4' energy: -14.025
flat angles P-C4'-P energy: -13.541
tors. eta vs tors. theta energy: -11.855
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -204.463624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.463624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.641011 (E_RNA)
where:
Base-Base interactions energy: -139.114
where: short stacking energy: -53.330
Base-Backbone interact. energy: -0.429
local terms energy: -65.098089
where:
bonds (distance) C4'-P energy: -10.667
bonds (distance) P-C4' energy: -16.336
flat angles C4'-P-C4' energy: -16.733
flat angles P-C4'-P energy: -9.745
tors. eta vs tors. theta energy: -11.618
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -138.227041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.227041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.794049 (E_RNA)
where:
Base-Base interactions energy: -96.503
where: short stacking energy: -45.649
Base-Backbone interact. energy: 0.826
local terms energy: -46.117323
where:
bonds (distance) C4'-P energy: -8.301
bonds (distance) P-C4' energy: -13.894
flat angles C4'-P-C4' energy: -10.189
flat angles P-C4'-P energy: -5.643
tors. eta vs tors. theta energy: -8.091
Dist. restrs. and SS energy: 3.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -185.299761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.299761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.522813 (E_RNA)
where:
Base-Base interactions energy: -124.002
where: short stacking energy: -44.775
Base-Backbone interact. energy: -0.325
local terms energy: -61.566328
where:
bonds (distance) C4'-P energy: -14.153
bonds (distance) P-C4' energy: -14.586
flat angles C4'-P-C4' energy: -11.433
flat angles P-C4'-P energy: -7.559
tors. eta vs tors. theta energy: -13.835
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -96.931982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.931982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.056223 (E_RNA)
where:
Base-Base interactions energy: -52.506
where: short stacking energy: -23.341
Base-Backbone interact. energy: -0.717
local terms energy: -59.028779
where:
bonds (distance) C4'-P energy: -18.463
bonds (distance) P-C4' energy: -16.275
flat angles C4'-P-C4' energy: -6.101
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -6.410
Dist. restrs. and SS energy: 15.124 (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: 7
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -225.138471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.138471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.745219 (E_RNA)
where:
Base-Base interactions energy: -144.627
where: short stacking energy: -63.803
Base-Backbone interact. energy: -0.301
local terms energy: -80.817293
where:
bonds (distance) C4'-P energy: -10.866
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -16.595
flat angles P-C4'-P energy: -14.089
tors. eta vs tors. theta energy: -18.017
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: 2, replica: 8
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -211.273550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.273550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.346193 (E_RNA)
where:
Base-Base interactions energy: -143.429
where: short stacking energy: -55.407
Base-Backbone interact. energy: -0.203
local terms energy: -67.952750
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -19.086
flat angles C4'-P-C4' energy: -11.947
flat angles P-C4'-P energy: -8.967
tors. eta vs tors. theta energy: -11.877
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -207.112310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.112310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.508875 (E_RNA)
where:
Base-Base interactions energy: -133.389
where: short stacking energy: -53.575
Base-Backbone interact. energy: -1.322
local terms energy: -74.737323
where:
bonds (distance) C4'-P energy: -15.332
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -16.688
flat angles P-C4'-P energy: -10.118
tors. eta vs tors. theta energy: -12.201
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -214.067329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.067329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.740516 (E_RNA)
where:
Base-Base interactions energy: -142.489
where: short stacking energy: -59.733
Base-Backbone interact. energy: 0.553
local terms energy: -72.804858
where:
bonds (distance) C4'-P energy: -15.731
bonds (distance) P-C4' energy: -12.202
flat angles C4'-P-C4' energy: -17.899
flat angles P-C4'-P energy: -12.335
tors. eta vs tors. theta energy: -14.637
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: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -206.331238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.331238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.467538 (E_RNA)
where:
Base-Base interactions energy: -139.977
where: short stacking energy: -61.361
Base-Backbone interact. energy: -0.015
local terms energy: -66.476185
where:
bonds (distance) C4'-P energy: -16.768
bonds (distance) P-C4' energy: -12.805
flat angles C4'-P-C4' energy: -16.183
flat angles P-C4'-P energy: -10.494
tors. eta vs tors. theta energy: -10.227
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: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -146.760309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.760309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.995672 (E_RNA)
where:
Base-Base interactions energy: -99.193
where: short stacking energy: -32.785
Base-Backbone interact. energy: 0.900
local terms energy: -50.702565
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -15.722
flat angles C4'-P-C4' energy: -12.342
flat angles P-C4'-P energy: -4.989
tors. eta vs tors. theta energy: -3.708
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -161.669745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.669745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.664337 (E_RNA)
where:
Base-Base interactions energy: -112.126
where: short stacking energy: -34.593
Base-Backbone interact. energy: 0.184
local terms energy: -51.363874
where:
bonds (distance) C4'-P energy: -15.063
bonds (distance) P-C4' energy: -12.622
flat angles C4'-P-C4' energy: -3.273
flat angles P-C4'-P energy: -6.868
tors. eta vs tors. theta energy: -13.537
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -76.285415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.285415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.472385 (E_RNA)
where:
Base-Base interactions energy: -53.794
where: short stacking energy: -18.291
Base-Backbone interact. energy: 0.355
local terms energy: -41.840398
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -10.064
flat angles C4'-P-C4' energy: -12.193
flat angles P-C4'-P energy: -5.711
tors. eta vs tors. theta energy: 3.852
Dist. restrs. and SS energy: 18.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -233.681562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.681562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.863354 (E_RNA)
where:
Base-Base interactions energy: -155.208
where: short stacking energy: -66.631
Base-Backbone interact. energy: -0.287
local terms energy: -78.368901
where:
bonds (distance) C4'-P energy: -17.683
bonds (distance) P-C4' energy: -17.452
flat angles C4'-P-C4' energy: -18.988
flat angles P-C4'-P energy: -10.195
tors. eta vs tors. theta energy: -14.050
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: 1
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -210.490521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.490521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.945323 (E_RNA)
where:
Base-Base interactions energy: -137.874
where: short stacking energy: -55.596
Base-Backbone interact. energy: -0.867
local terms energy: -73.299948
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -16.418
flat angles C4'-P-C4' energy: -16.819
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -11.694
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -196.825061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.825061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.825661 (E_RNA)
where:
Base-Base interactions energy: -129.029
where: short stacking energy: -47.514
Base-Backbone interact. energy: -0.331
local terms energy: -67.489072
where:
bonds (distance) C4'-P energy: -13.317
bonds (distance) P-C4' energy: -16.187
flat angles C4'-P-C4' energy: -14.947
flat angles P-C4'-P energy: -11.390
tors. eta vs tors. theta energy: -11.647
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -202.773139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.773139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.415565 (E_RNA)
where:
Base-Base interactions energy: -139.813
where: short stacking energy: -57.091
Base-Backbone interact. energy: -0.333
local terms energy: -63.269835
where:
bonds (distance) C4'-P energy: -9.214
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -14.076
flat angles P-C4'-P energy: -7.756
tors. eta vs tors. theta energy: -14.440
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: 5, replica: 5
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -198.909049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.909049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.295607 (E_RNA)
where:
Base-Base interactions energy: -136.419
where: short stacking energy: -53.499
Base-Backbone interact. energy: 0.010
local terms energy: -63.005231
where:
bonds (distance) C4'-P energy: -16.691
bonds (distance) P-C4' energy: -10.092
flat angles C4'-P-C4' energy: -17.260
flat angles P-C4'-P energy: -10.396
tors. eta vs tors. theta energy: -8.565
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -176.317493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.317493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.454572 (E_RNA)
where:
Base-Base interactions energy: -120.923
where: short stacking energy: -45.548
Base-Backbone interact. energy: -0.309
local terms energy: -55.978794
where:
bonds (distance) C4'-P energy: -12.878
bonds (distance) P-C4' energy: -13.259
flat angles C4'-P-C4' energy: -12.335
flat angles P-C4'-P energy: -7.454
tors. eta vs tors. theta energy: -10.054
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -120.194626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.194626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.717602 (E_RNA)
where:
Base-Base interactions energy: -74.605
where: short stacking energy: -28.958
Base-Backbone interact. energy: -0.288
local terms energy: -56.032953
where:
bonds (distance) C4'-P energy: -13.387
bonds (distance) P-C4' energy: -13.761
flat angles C4'-P-C4' energy: -17.020
flat angles P-C4'-P energy: -6.818
tors. eta vs tors. theta energy: -5.047
Dist. restrs. and SS energy: 10.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -100.527144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.527144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.793952 (E_RNA)
where:
Base-Base interactions energy: -63.498
where: short stacking energy: -31.372
Base-Backbone interact. energy: -0.185
local terms energy: -48.111122
where:
bonds (distance) C4'-P energy: -7.221
bonds (distance) P-C4' energy: -16.574
flat angles C4'-P-C4' energy: -9.923
flat angles P-C4'-P energy: -7.526
tors. eta vs tors. theta energy: -6.867
Dist. restrs. and SS energy: 11.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -221.481524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.481524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.901460 (E_RNA)
where:
Base-Base interactions energy: -144.621
where: short stacking energy: -57.081
Base-Backbone interact. energy: -0.680
local terms energy: -76.882721
where:
bonds (distance) C4'-P energy: -14.357
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -20.349
flat angles P-C4'-P energy: -11.858
tors. eta vs tors. theta energy: -13.628
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -233.422349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.422349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.478741 (E_RNA)
where:
Base-Base interactions energy: -150.821
where: short stacking energy: -62.826
Base-Backbone interact. energy: 0.962
local terms energy: -83.619518
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -16.773
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -17.599
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -223.433632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.433632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.215351 (E_RNA)
where:
Base-Base interactions energy: -151.263
where: short stacking energy: -66.294
Base-Backbone interact. energy: -0.192
local terms energy: -72.760411
where:
bonds (distance) C4'-P energy: -13.845
bonds (distance) P-C4' energy: -13.106
flat angles C4'-P-C4' energy: -12.879
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -17.478
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -194.030511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.030511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.164853 (E_RNA)
where:
Base-Base interactions energy: -132.906
where: short stacking energy: -47.239
Base-Backbone interact. energy: -0.115
local terms energy: -61.143928
where:
bonds (distance) C4'-P energy: -10.555
bonds (distance) P-C4' energy: -16.655
flat angles C4'-P-C4' energy: -15.284
flat angles P-C4'-P energy: -4.170
tors. eta vs tors. theta energy: -14.480
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -180.015892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.015892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.559836 (E_RNA)
where:
Base-Base interactions energy: -123.549
where: short stacking energy: -49.193
Base-Backbone interact. energy: -0.251
local terms energy: -56.759927
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -8.591
flat angles C4'-P-C4' energy: -10.749
flat angles P-C4'-P energy: -5.540
tors. eta vs tors. theta energy: -12.779
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: 6, replica: 5
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -184.200405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.200405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.734685 (E_RNA)
where:
Base-Base interactions energy: -127.531
where: short stacking energy: -52.637
Base-Backbone interact. energy: 0.101
local terms energy: -58.304520
where:
bonds (distance) C4'-P energy: -13.617
bonds (distance) P-C4' energy: -8.369
flat angles C4'-P-C4' energy: -13.424
flat angles P-C4'-P energy: -8.334
tors. eta vs tors. theta energy: -14.560
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -168.384407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.384407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.565712 (E_RNA)
where:
Base-Base interactions energy: -107.181
where: short stacking energy: -33.018
Base-Backbone interact. energy: 0.051
local terms energy: -62.436006
where:
bonds (distance) C4'-P energy: -15.287
bonds (distance) P-C4' energy: -17.758
flat angles C4'-P-C4' energy: -15.394
flat angles P-C4'-P energy: -3.898
tors. eta vs tors. theta energy: -10.098
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -119.635788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.635788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.875434 (E_RNA)
where:
Base-Base interactions energy: -77.738
where: short stacking energy: -23.671
Base-Backbone interact. energy: -0.396
local terms energy: -48.039253
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -19.252
flat angles C4'-P-C4' energy: -12.505
flat angles P-C4'-P energy: -1.974
tors. eta vs tors. theta energy: -0.524
Dist. restrs. and SS energy: 4.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -218.959175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.959175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.042559 (E_RNA)
where:
Base-Base interactions energy: -141.456
where: short stacking energy: -56.855
Base-Backbone interact. energy: -1.795
local terms energy: -76.484132
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -17.674
flat angles C4'-P-C4' energy: -16.019
flat angles P-C4'-P energy: -12.302
tors. eta vs tors. theta energy: -11.146
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -233.087105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.087105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.625285 (E_RNA)
where:
Base-Base interactions energy: -151.885
where: short stacking energy: -66.008
Base-Backbone interact. energy: -0.368
local terms energy: -81.372301
where:
bonds (distance) C4'-P energy: -14.711
bonds (distance) P-C4' energy: -16.631
flat angles C4'-P-C4' energy: -16.176
flat angles P-C4'-P energy: -14.010
tors. eta vs tors. theta energy: -19.843
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -211.458514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.458514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.763646 (E_RNA)
where:
Base-Base interactions energy: -142.812
where: short stacking energy: -58.237
Base-Backbone interact. energy: -0.059
local terms energy: -69.125157
where:
bonds (distance) C4'-P energy: -15.597
bonds (distance) P-C4' energy: -12.015
flat angles C4'-P-C4' energy: -20.172
flat angles P-C4'-P energy: -8.711
tors. eta vs tors. theta energy: -12.630
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -194.093785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.093785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.372502 (E_RNA)
where:
Base-Base interactions energy: -124.195
where: short stacking energy: -44.246
Base-Backbone interact. energy: -0.091
local terms energy: -70.086132
where:
bonds (distance) C4'-P energy: -13.456
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -14.060
flat angles P-C4'-P energy: -8.945
tors. eta vs tors. theta energy: -15.811
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -185.717854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.717854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.659086 (E_RNA)
where:
Base-Base interactions energy: -121.842
where: short stacking energy: -43.993
Base-Backbone interact. energy: -0.499
local terms energy: -64.318570
where:
bonds (distance) C4'-P energy: -15.400
bonds (distance) P-C4' energy: -10.381
flat angles C4'-P-C4' energy: -17.225
flat angles P-C4'-P energy: -9.980
tors. eta vs tors. theta energy: -11.331
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -193.764476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.764476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.327781 (E_RNA)
where:
Base-Base interactions energy: -127.054
where: short stacking energy: -45.126
Base-Backbone interact. energy: -0.289
local terms energy: -66.985210
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -19.689
flat angles C4'-P-C4' energy: -12.016
flat angles P-C4'-P energy: -14.076
tors. eta vs tors. theta energy: -8.376
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: 5
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -175.957341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.957341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.875701 (E_RNA)
where:
Base-Base interactions energy: -127.691
where: short stacking energy: -49.840
Base-Backbone interact. energy: -0.275
local terms energy: -52.383375
where:
bonds (distance) C4'-P energy: -10.165
bonds (distance) P-C4' energy: -12.457
flat angles C4'-P-C4' energy: -12.333
flat angles P-C4'-P energy: -4.822
tors. eta vs tors. theta energy: -12.605
Dist. restrs. and SS energy: 3.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -111.254154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.254154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.763706 (E_RNA)
where:
Base-Base interactions energy: -80.906
where: short stacking energy: -24.296
Base-Backbone interact. energy: 0.183
local terms energy: -39.615001
where:
bonds (distance) C4'-P energy: -11.014
bonds (distance) P-C4' energy: -13.623
flat angles C4'-P-C4' energy: -12.010
flat angles P-C4'-P energy: -1.609
tors. eta vs tors. theta energy: -1.359
Dist. restrs. and SS energy: 7.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -232.964821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.964821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.201108 (E_RNA)
where:
Base-Base interactions energy: -151.813
where: short stacking energy: -63.392
Base-Backbone interact. energy: -0.583
local terms energy: -80.805737
where:
bonds (distance) C4'-P energy: -18.391
bonds (distance) P-C4' energy: -18.272
flat angles C4'-P-C4' energy: -14.453
flat angles P-C4'-P energy: -10.652
tors. eta vs tors. theta energy: -19.038
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: 394
Temperature: 0.964286
Total energy: -211.603183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.603183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.004771 (E_RNA)
where:
Base-Base interactions energy: -140.316
where: short stacking energy: -50.822
Base-Backbone interact. energy: -1.429
local terms energy: -70.259770
where:
bonds (distance) C4'-P energy: -10.530
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -14.935
flat angles P-C4'-P energy: -14.448
tors. eta vs tors. theta energy: -11.139
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -215.943788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.943788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.220191 (E_RNA)
where:
Base-Base interactions energy: -144.061
where: short stacking energy: -57.748
Base-Backbone interact. energy: -0.096
local terms energy: -73.147952
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -16.097
flat angles C4'-P-C4' energy: -14.673
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -12.530
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -202.610425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.610425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.807502 (E_RNA)
where:
Base-Base interactions energy: -139.527
where: short stacking energy: -61.709
Base-Backbone interact. energy: -0.201
local terms energy: -63.079146
where:
bonds (distance) C4'-P energy: -8.631
bonds (distance) P-C4' energy: -13.720
flat angles C4'-P-C4' energy: -15.720
flat angles P-C4'-P energy: -11.080
tors. eta vs tors. theta energy: -13.928
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -194.314622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.314622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.284083 (E_RNA)
where:
Base-Base interactions energy: -136.460
where: short stacking energy: -45.508
Base-Backbone interact. energy: 0.142
local terms energy: -58.965933
where:
bonds (distance) C4'-P energy: -15.709
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -4.535
tors. eta vs tors. theta energy: -7.230
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -179.559335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.559335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.152043 (E_RNA)
where:
Base-Base interactions energy: -125.099
where: short stacking energy: -47.098
Base-Backbone interact. energy: 0.890
local terms energy: -55.943239
where:
bonds (distance) C4'-P energy: -14.798
bonds (distance) P-C4' energy: -9.316
flat angles C4'-P-C4' energy: -13.898
flat angles P-C4'-P energy: -9.906
tors. eta vs tors. theta energy: -8.026
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: 5
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -194.350802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.350802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.916354 (E_RNA)
where:
Base-Base interactions energy: -130.987
where: short stacking energy: -57.807
Base-Backbone interact. energy: -0.529
local terms energy: -63.400569
where:
bonds (distance) C4'-P energy: -11.011
bonds (distance) P-C4' energy: -16.632
flat angles C4'-P-C4' energy: -16.351
flat angles P-C4'-P energy: -6.751
tors. eta vs tors. theta energy: -12.655
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -119.524808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.524808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.698677 (E_RNA)
where:
Base-Base interactions energy: -70.139
where: short stacking energy: -28.862
Base-Backbone interact. energy: -0.895
local terms energy: -61.727953
where:
bonds (distance) C4'-P energy: -14.442
bonds (distance) P-C4' energy: -16.207
flat angles C4'-P-C4' energy: -10.839
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -7.255
Dist. restrs. and SS energy: 10.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.063 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -230.933421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.933421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.024921 (E_RNA)
where:
Base-Base interactions energy: -145.500
where: short stacking energy: -63.853
Base-Backbone interact. energy: -0.191
local terms energy: -85.333936
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -15.539
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -18.945
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: 2
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -230.433217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.433217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.716359 (E_RNA)
where:
Base-Base interactions energy: -153.865
where: short stacking energy: -64.623
Base-Backbone interact. energy: -0.160
local terms energy: -77.340453
where:
bonds (distance) C4'-P energy: -14.882
bonds (distance) P-C4' energy: -18.480
flat angles C4'-P-C4' energy: -15.736
flat angles P-C4'-P energy: -12.758
tors. eta vs tors. theta energy: -15.484
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -211.758590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.758590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.152629 (E_RNA)
where:
Base-Base interactions energy: -139.607
where: short stacking energy: -61.373
Base-Backbone interact. energy: -1.632
local terms energy: -70.913934
where:
bonds (distance) C4'-P energy: -16.122
bonds (distance) P-C4' energy: -15.713
flat angles C4'-P-C4' energy: -18.039
flat angles P-C4'-P energy: -8.685
tors. eta vs tors. theta energy: -12.354
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: 395
Temperature: 1.092857
Total energy: -200.330640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.330640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.749586 (E_RNA)
where:
Base-Base interactions energy: -122.737
where: short stacking energy: -54.265
Base-Backbone interact. energy: -0.129
local terms energy: -78.883964
where:
bonds (distance) C4'-P energy: -13.407
bonds (distance) P-C4' energy: -19.486
flat angles C4'-P-C4' energy: -16.942
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -16.182
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -183.713272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.713272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.666160 (E_RNA)
where:
Base-Base interactions energy: -127.959
where: short stacking energy: -42.611
Base-Backbone interact. energy: -1.070
local terms energy: -55.637263
where:
bonds (distance) C4'-P energy: -17.692
bonds (distance) P-C4' energy: -15.962
flat angles C4'-P-C4' energy: -9.669
flat angles P-C4'-P energy: -2.016
tors. eta vs tors. theta energy: -10.298
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -184.438879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.438879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.301980 (E_RNA)
where:
Base-Base interactions energy: -125.244
where: short stacking energy: -46.734
Base-Backbone interact. energy: -0.114
local terms energy: -63.053398
where:
bonds (distance) C4'-P energy: -15.452
bonds (distance) P-C4' energy: -16.526
flat angles C4'-P-C4' energy: -16.046
flat angles P-C4'-P energy: -5.963
tors. eta vs tors. theta energy: -9.067
Dist. restrs. and SS energy: 3.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -166.197503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.197503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.312348 (E_RNA)
where:
Base-Base interactions energy: -109.578
where: short stacking energy: -45.037
Base-Backbone interact. energy: -0.358
local terms energy: -58.376400
where:
bonds (distance) C4'-P energy: -13.006
bonds (distance) P-C4' energy: -15.184
flat angles C4'-P-C4' energy: -13.415
flat angles P-C4'-P energy: -10.055
tors. eta vs tors. theta energy: -6.716
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -98.234930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.234930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.939330 (E_RNA)
where:
Base-Base interactions energy: -61.100
where: short stacking energy: -15.775
Base-Backbone interact. energy: -0.444
local terms energy: -47.705310
where:
bonds (distance) C4'-P energy: -11.253
bonds (distance) P-C4' energy: -15.218
flat angles C4'-P-C4' energy: -12.631
flat angles P-C4'-P energy: -5.702
tors. eta vs tors. theta energy: -2.902
Dist. restrs. and SS energy: 9.704 (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: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -228.313551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.313551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.332201 (E_RNA)
where:
Base-Base interactions energy: -145.180
where: short stacking energy: -59.926
Base-Backbone interact. energy: -0.162
local terms energy: -82.990708
where:
bonds (distance) C4'-P energy: -16.384
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -19.564
flat angles P-C4'-P energy: -10.262
tors. eta vs tors. theta energy: -17.506
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: 2
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -220.327145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.327145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.378177 (E_RNA)
where:
Base-Base interactions energy: -140.302
where: short stacking energy: -57.479
Base-Backbone interact. energy: -0.230
local terms energy: -80.319940
where:
bonds (distance) C4'-P energy: -13.163
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -19.113
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -16.562
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -219.772312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.772312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.045651 (E_RNA)
where:
Base-Base interactions energy: -143.985
where: short stacking energy: -57.912
Base-Backbone interact. energy: 1.161
local terms energy: -77.267128
where:
bonds (distance) C4'-P energy: -11.793
bonds (distance) P-C4' energy: -21.424
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -12.695
tors. eta vs tors. theta energy: -12.330
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -201.726803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.726803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.219289 (E_RNA)
where:
Base-Base interactions energy: -133.054
where: short stacking energy: -53.169
Base-Backbone interact. energy: 0.688
local terms energy: -70.051125
where:
bonds (distance) C4'-P energy: -18.454
bonds (distance) P-C4' energy: -9.588
flat angles C4'-P-C4' energy: -15.473
flat angles P-C4'-P energy: -11.474
tors. eta vs tors. theta energy: -15.062
Dist. restrs. and SS energy: 0.492 (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: 3
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -204.587545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.587545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.261859 (E_RNA)
where:
Base-Base interactions energy: -127.431
where: short stacking energy: -49.941
Base-Backbone interact. energy: -0.744
local terms energy: -77.086931
where:
bonds (distance) C4'-P energy: -16.429
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -16.076
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -172.852546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.852546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.050278 (E_RNA)
where:
Base-Base interactions energy: -118.480
where: short stacking energy: -40.300
Base-Backbone interact. energy: 0.031
local terms energy: -55.805082
where:
bonds (distance) C4'-P energy: -10.899
bonds (distance) P-C4' energy: -13.423
flat angles C4'-P-C4' energy: -10.617
flat angles P-C4'-P energy: -10.558
tors. eta vs tors. theta energy: -10.309
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -160.434757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.434757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.208226 (E_RNA)
where:
Base-Base interactions energy: -110.866
where: short stacking energy: -44.247
Base-Backbone interact. energy: -0.006
local terms energy: -53.053025
where:
bonds (distance) C4'-P energy: -11.313
bonds (distance) P-C4' energy: -10.676
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -4.212
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -91.124712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.124712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.031162 (E_RNA)
where:
Base-Base interactions energy: -69.183
where: short stacking energy: -24.562
Base-Backbone interact. energy: -0.925
local terms energy: -32.272458
where:
bonds (distance) C4'-P energy: -7.976
bonds (distance) P-C4' energy: -11.412
flat angles C4'-P-C4' energy: -11.505
flat angles P-C4'-P energy: -1.402
tors. eta vs tors. theta energy: 0.022
Dist. restrs. and SS energy: 7.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.350 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -227.032479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.032479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.066921 (E_RNA)
where:
Base-Base interactions energy: -146.745
where: short stacking energy: -53.821
Base-Backbone interact. energy: -0.191
local terms energy: -80.735886
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -13.752
tors. eta vs tors. theta energy: -15.128
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -222.249309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.249309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.763823 (E_RNA)
where:
Base-Base interactions energy: -143.242
where: short stacking energy: -61.507
Base-Backbone interact. energy: -1.091
local terms energy: -79.093282
where:
bonds (distance) C4'-P energy: -19.211
bonds (distance) P-C4' energy: -16.029
flat angles C4'-P-C4' energy: -16.877
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -13.963
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -226.549250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.549250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.586430 (E_RNA)
where:
Base-Base interactions energy: -147.387
where: short stacking energy: -59.844
Base-Backbone interact. energy: -0.281
local terms energy: -80.008007
where:
bonds (distance) C4'-P energy: -17.853
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -11.877
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -17.154
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -202.107063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.107063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.142984 (E_RNA)
where:
Base-Base interactions energy: -136.958
where: short stacking energy: -53.544
Base-Backbone interact. energy: -0.178
local terms energy: -66.094712
where:
bonds (distance) C4'-P energy: -11.882
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -17.460
flat angles P-C4'-P energy: -8.855
tors. eta vs tors. theta energy: -10.608
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -194.048469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.048469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.325080 (E_RNA)
where:
Base-Base interactions energy: -129.364
where: short stacking energy: -45.922
Base-Backbone interact. energy: -0.676
local terms energy: -64.285471
where:
bonds (distance) C4'-P energy: -9.545
bonds (distance) P-C4' energy: -15.619
flat angles C4'-P-C4' energy: -14.364
flat angles P-C4'-P energy: -10.883
tors. eta vs tors. theta energy: -13.873
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -190.171441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.171441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.980969 (E_RNA)
where:
Base-Base interactions energy: -129.409
where: short stacking energy: -52.120
Base-Backbone interact. energy: -0.422
local terms energy: -61.152312
where:
bonds (distance) C4'-P energy: -10.658
bonds (distance) P-C4' energy: -14.672
flat angles C4'-P-C4' energy: -11.757
flat angles P-C4'-P energy: -6.926
tors. eta vs tors. theta energy: -17.140
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -153.538053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.538053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.741535 (E_RNA)
where:
Base-Base interactions energy: -92.062
where: short stacking energy: -33.751
Base-Backbone interact. energy: -0.180
local terms energy: -65.498997
where:
bonds (distance) C4'-P energy: -14.507
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -16.318
flat angles P-C4'-P energy: -10.067
tors. eta vs tors. theta energy: -6.760
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -91.950287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.950287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.925283 (E_RNA)
where:
Base-Base interactions energy: -66.513
where: short stacking energy: -26.576
Base-Backbone interact. energy: -1.107
local terms energy: -40.459422
where:
bonds (distance) C4'-P energy: -12.364
bonds (distance) P-C4' energy: -9.947
flat angles C4'-P-C4' energy: -15.171
flat angles P-C4'-P energy: -4.299
tors. eta vs tors. theta energy: 1.322
Dist. restrs. and SS energy: 6.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 9.154 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -237.196637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.196637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.312092 (E_RNA)
where:
Base-Base interactions energy: -158.774
where: short stacking energy: -74.957
Base-Backbone interact. energy: -0.283
local terms energy: -78.254269
where:
bonds (distance) C4'-P energy: -12.109
bonds (distance) P-C4' energy: -19.716
flat angles C4'-P-C4' energy: -16.965
flat angles P-C4'-P energy: -13.179
tors. eta vs tors. theta energy: -16.284
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -218.439877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.439877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.776478 (E_RNA)
where:
Base-Base interactions energy: -142.189
where: short stacking energy: -59.084
Base-Backbone interact. energy: 1.068
local terms energy: -77.655045
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -14.705
flat angles C4'-P-C4' energy: -18.465
flat angles P-C4'-P energy: -11.497
tors. eta vs tors. theta energy: -16.323
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: 3, replica: 2
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -210.299252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.299252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.811120 (E_RNA)
where:
Base-Base interactions energy: -144.934
where: short stacking energy: -60.072
Base-Backbone interact. energy: -0.362
local terms energy: -65.855833
where:
bonds (distance) C4'-P energy: -16.048
bonds (distance) P-C4' energy: -16.683
flat angles C4'-P-C4' energy: -14.357
flat angles P-C4'-P energy: -3.952
tors. eta vs tors. theta energy: -14.814
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -213.133756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.133756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.506668 (E_RNA)
where:
Base-Base interactions energy: -140.145
where: short stacking energy: -56.029
Base-Backbone interact. energy: -0.334
local terms energy: -73.918275
where:
bonds (distance) C4'-P energy: -15.179
bonds (distance) P-C4' energy: -14.489
flat angles C4'-P-C4' energy: -16.089
flat angles P-C4'-P energy: -11.224
tors. eta vs tors. theta energy: -16.937
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -189.998673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.998673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.894075 (E_RNA)
where:
Base-Base interactions energy: -127.597
where: short stacking energy: -42.889
Base-Backbone interact. energy: -0.212
local terms energy: -64.851711
where:
bonds (distance) C4'-P energy: -12.281
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -13.517
flat angles P-C4'-P energy: -10.080
tors. eta vs tors. theta energy: -11.059
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -192.480320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.480320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.797526 (E_RNA)
where:
Base-Base interactions energy: -129.312
where: short stacking energy: -45.586
Base-Backbone interact. energy: -0.781
local terms energy: -62.703616
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -10.498
flat angles C4'-P-C4' energy: -14.384
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -10.204
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: 7, replica: 4
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -150.263759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.263759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.640938 (E_RNA)
where:
Base-Base interactions energy: -96.701
where: short stacking energy: -29.417
Base-Backbone interact. energy: -0.261
local terms energy: -59.679076
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -17.957
flat angles C4'-P-C4' energy: -9.996
flat angles P-C4'-P energy: -13.766
tors. eta vs tors. theta energy: -4.565
Dist. restrs. and SS energy: 6.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -86.484954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.484954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.984758 (E_RNA)
where:
Base-Base interactions energy: -49.435
where: short stacking energy: -14.280
Base-Backbone interact. energy: -0.658
local terms energy: -47.892017
where:
bonds (distance) C4'-P energy: -8.791
bonds (distance) P-C4' energy: -15.995
flat angles C4'-P-C4' energy: -11.706
flat angles P-C4'-P energy: -13.333
tors. eta vs tors. theta energy: 1.934
Dist. restrs. and SS energy: 11.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -239.926990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.926990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.039188 (E_RNA)
where:
Base-Base interactions energy: -156.676
where: short stacking energy: -67.978
Base-Backbone interact. energy: -0.379
local terms energy: -82.984197
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -18.220
flat angles C4'-P-C4' energy: -16.082
flat angles P-C4'-P energy: -13.715
tors. eta vs tors. theta energy: -19.301
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -215.365481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.365481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.891757 (E_RNA)
where:
Base-Base interactions energy: -141.001
where: short stacking energy: -57.633
Base-Backbone interact. energy: -0.669
local terms energy: -74.588370
where:
bonds (distance) C4'-P energy: -15.190
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -19.870
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -11.791
Dist. restrs. and SS energy: 0.526 (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: 2
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -214.710789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.710789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.014406 (E_RNA)
where:
Base-Base interactions energy: -138.848
where: short stacking energy: -56.035
Base-Backbone interact. energy: -0.293
local terms energy: -75.873096
where:
bonds (distance) C4'-P energy: -15.838
bonds (distance) P-C4' energy: -16.392
flat angles C4'-P-C4' energy: -16.945
flat angles P-C4'-P energy: -10.231
tors. eta vs tors. theta energy: -16.467
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -213.394651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.394651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.642520 (E_RNA)
where:
Base-Base interactions energy: -141.222
where: short stacking energy: -55.288
Base-Backbone interact. energy: -0.296
local terms energy: -72.869405
where:
bonds (distance) C4'-P energy: -11.747
bonds (distance) P-C4' energy: -15.891
flat angles C4'-P-C4' energy: -18.622
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -14.067
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -204.741441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.741441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.037280 (E_RNA)
where:
Base-Base interactions energy: -134.246
where: short stacking energy: -48.068
Base-Backbone interact. energy: -0.244
local terms energy: -71.393172
where:
bonds (distance) C4'-P energy: -16.158
bonds (distance) P-C4' energy: -15.309
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -8.849
tors. eta vs tors. theta energy: -15.377
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -189.878232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.878232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.113129 (E_RNA)
where:
Base-Base interactions energy: -130.254
where: short stacking energy: -48.207
Base-Backbone interact. energy: -0.667
local terms energy: -59.192087
where:
bonds (distance) C4'-P energy: -12.351
bonds (distance) P-C4' energy: -16.067
flat angles C4'-P-C4' energy: -8.885
flat angles P-C4'-P energy: -9.718
tors. eta vs tors. theta energy: -12.172
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -154.308664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.308664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.757982 (E_RNA)
where:
Base-Base interactions energy: -107.001
where: short stacking energy: -35.826
Base-Backbone interact. energy: -0.376
local terms energy: -56.804387
where:
bonds (distance) C4'-P energy: -13.779
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -10.199
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -2.777
Dist. restrs. and SS energy: 4.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.423 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -95.383235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.383235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.422655 (E_RNA)
where:
Base-Base interactions energy: -59.296
where: short stacking energy: -28.186
Base-Backbone interact. energy: 0.380
local terms energy: -44.400535
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -11.236
flat angles C4'-P-C4' energy: -3.190
flat angles P-C4'-P energy: -8.936
tors. eta vs tors. theta energy: -4.137
Dist. restrs. and SS energy: 7.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -226.534050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.624560 (E_RNA)
where:
Base-Base interactions energy: -148.580
where: short stacking energy: -61.287
Base-Backbone interact. energy: -1.268
local terms energy: -77.133270
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -14.556
flat angles C4'-P-C4' energy: -19.069
flat angles P-C4'-P energy: -10.884
tors. eta vs tors. theta energy: -15.475
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -235.020758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.020758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.580087 (E_RNA)
where:
Base-Base interactions energy: -151.533
where: short stacking energy: -63.469
Base-Backbone interact. energy: -0.387
local terms energy: -83.659834
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -20.888
flat angles C4'-P-C4' energy: -15.358
flat angles P-C4'-P energy: -11.892
tors. eta vs tors. theta energy: -18.533
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -217.370122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.370122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.695332 (E_RNA)
where:
Base-Base interactions energy: -136.996
where: short stacking energy: -54.218
Base-Backbone interact. energy: -0.300
local terms energy: -80.399417
where:
bonds (distance) C4'-P energy: -14.629
bonds (distance) P-C4' energy: -17.760
flat angles C4'-P-C4' energy: -17.817
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -15.894
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -198.274880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.274880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.554971 (E_RNA)
where:
Base-Base interactions energy: -134.176
where: short stacking energy: -51.417
Base-Backbone interact. energy: -0.404
local terms energy: -64.255363
where:
bonds (distance) C4'-P energy: -3.573
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -16.359
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -15.449
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -195.339634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.339634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.583546 (E_RNA)
where:
Base-Base interactions energy: -134.280
where: short stacking energy: -48.252
Base-Backbone interact. energy: -1.174
local terms energy: -60.129605
where:
bonds (distance) C4'-P energy: -15.093
bonds (distance) P-C4' energy: -16.276
flat angles C4'-P-C4' energy: -7.680
flat angles P-C4'-P energy: -9.506
tors. eta vs tors. theta energy: -11.574
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -211.546486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.546486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.867289 (E_RNA)
where:
Base-Base interactions energy: -136.540
where: short stacking energy: -52.499
Base-Backbone interact. energy: -0.093
local terms energy: -75.234869
where:
bonds (distance) C4'-P energy: -14.600
bonds (distance) P-C4' energy: -17.869
flat angles C4'-P-C4' energy: -15.014
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -15.196
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -157.837653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.837653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.895650 (E_RNA)
where:
Base-Base interactions energy: -100.154
where: short stacking energy: -37.976
Base-Backbone interact. energy: -1.270
local terms energy: -60.929847
where:
bonds (distance) C4'-P energy: -16.893
bonds (distance) P-C4' energy: -14.974
flat angles C4'-P-C4' energy: -11.315
flat angles P-C4'-P energy: -7.223
tors. eta vs tors. theta energy: -10.525
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -115.303703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.303703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.266064 (E_RNA)
where:
Base-Base interactions energy: -68.978
where: short stacking energy: -23.305
Base-Backbone interact. energy: -1.336
local terms energy: -52.952032
where:
bonds (distance) C4'-P energy: -19.610
bonds (distance) P-C4' energy: -8.350
flat angles C4'-P-C4' energy: -13.284
flat angles P-C4'-P energy: -6.692
tors. eta vs tors. theta energy: -5.016
Dist. restrs. and SS energy: 7.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -227.156214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.156214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.292866 (E_RNA)
where:
Base-Base interactions energy: -150.213
where: short stacking energy: -63.340
Base-Backbone interact. energy: -0.862
local terms energy: -76.568089
where:
bonds (distance) C4'-P energy: -17.017
bonds (distance) P-C4' energy: -16.265
flat angles C4'-P-C4' energy: -18.916
flat angles P-C4'-P energy: -9.052
tors. eta vs tors. theta energy: -15.317
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -224.331780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.331780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.513355 (E_RNA)
where:
Base-Base interactions energy: -148.855
where: short stacking energy: -68.837
Base-Backbone interact. energy: -0.479
local terms energy: -75.178909
where:
bonds (distance) C4'-P energy: -10.542
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -16.126
flat angles P-C4'-P energy: -10.522
tors. eta vs tors. theta energy: -17.721
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: 3, replica: 7
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -229.891732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.891732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.713100 (E_RNA)
where:
Base-Base interactions energy: -151.359
where: short stacking energy: -68.812
Base-Backbone interact. energy: -0.611
local terms energy: -78.743265
where:
bonds (distance) C4'-P energy: -17.690
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -20.679
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -195.647752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.647752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.927672 (E_RNA)
where:
Base-Base interactions energy: -133.539
where: short stacking energy: -46.721
Base-Backbone interact. energy: -0.909
local terms energy: -61.479553
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -15.009
flat angles C4'-P-C4' energy: -11.863
flat angles P-C4'-P energy: -4.850
tors. eta vs tors. theta energy: -14.736
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: 5, replica: 5
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -189.408159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.408159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.937996 (E_RNA)
where:
Base-Base interactions energy: -124.942
where: short stacking energy: -49.575
Base-Backbone interact. energy: -0.601
local terms energy: -67.008861
where:
bonds (distance) C4'-P energy: -12.799
bonds (distance) P-C4' energy: -13.868
flat angles C4'-P-C4' energy: -18.701
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -10.974
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -196.435999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.435999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.572455 (E_RNA)
where:
Base-Base interactions energy: -129.691
where: short stacking energy: -47.042
Base-Backbone interact. energy: -0.261
local terms energy: -68.257910
where:
bonds (distance) C4'-P energy: -12.629
bonds (distance) P-C4' energy: -18.648
flat angles C4'-P-C4' energy: -12.469
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -10.653
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -166.303392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.303392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.451251 (E_RNA)
where:
Base-Base interactions energy: -110.475
where: short stacking energy: -34.131
Base-Backbone interact. energy: -0.312
local terms energy: -58.975183
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -15.191
flat angles C4'-P-C4' energy: -13.420
flat angles P-C4'-P energy: -10.687
tors. eta vs tors. theta energy: -5.396
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -129.782551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.541675 (E_RNA)
where:
Base-Base interactions energy: -81.668
where: short stacking energy: -32.526
Base-Backbone interact. energy: -0.438
local terms energy: -55.413005
where:
bonds (distance) C4'-P energy: -12.347
bonds (distance) P-C4' energy: -12.890
flat angles C4'-P-C4' energy: -16.332
flat angles P-C4'-P energy: -7.497
tors. eta vs tors. theta energy: -6.347
Dist. restrs. and SS energy: 4.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.978 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -230.719520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.719520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.576637 (E_RNA)
where:
Base-Base interactions energy: -151.966
where: short stacking energy: -67.065
Base-Backbone interact. energy: 0.966
local terms energy: -80.576043
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -15.927
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -18.858
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -228.507116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.507116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.564046 (E_RNA)
where:
Base-Base interactions energy: -153.195
where: short stacking energy: -67.318
Base-Backbone interact. energy: -0.032
local terms energy: -75.844878
where:
bonds (distance) C4'-P energy: -11.394
bonds (distance) P-C4' energy: -15.304
flat angles C4'-P-C4' energy: -17.270
flat angles P-C4'-P energy: -13.825
tors. eta vs tors. theta energy: -18.051
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -201.316802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.316802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.577485 (E_RNA)
where:
Base-Base interactions energy: -136.563
where: short stacking energy: -56.381
Base-Backbone interact. energy: -0.992
local terms energy: -64.022015
where:
bonds (distance) C4'-P energy: -14.912
bonds (distance) P-C4' energy: -14.806
flat angles C4'-P-C4' energy: -16.377
flat angles P-C4'-P energy: -4.743
tors. eta vs tors. theta energy: -13.184
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: 7
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -218.302363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.302363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.427014 (E_RNA)
where:
Base-Base interactions energy: -143.626
where: short stacking energy: -55.527
Base-Backbone interact. energy: -0.314
local terms energy: -74.486673
where:
bonds (distance) C4'-P energy: -14.807
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -12.059
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -13.248
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: 5, replica: 5
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -183.438753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.438753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.255419 (E_RNA)
where:
Base-Base interactions energy: -122.013
where: short stacking energy: -40.763
Base-Backbone interact. energy: -0.550
local terms energy: -61.692770
where:
bonds (distance) C4'-P energy: -13.917
bonds (distance) P-C4' energy: -16.002
flat angles C4'-P-C4' energy: -7.918
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -11.259
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: 6, replica: 8
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -178.226176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.226176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.633611 (E_RNA)
where:
Base-Base interactions energy: -126.329
where: short stacking energy: -46.965
Base-Backbone interact. energy: -0.225
local terms energy: -55.785216
where:
bonds (distance) C4'-P energy: -12.049
bonds (distance) P-C4' energy: -7.965
flat angles C4'-P-C4' energy: -16.795
flat angles P-C4'-P energy: -4.987
tors. eta vs tors. theta energy: -13.990
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.705 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -115.304415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.304415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.266085 (E_RNA)
where:
Base-Base interactions energy: -71.426
where: short stacking energy: -21.498
Base-Backbone interact. energy: -1.831
local terms energy: -49.858021
where:
bonds (distance) C4'-P energy: -16.244
bonds (distance) P-C4' energy: -12.035
flat angles C4'-P-C4' energy: -8.229
flat angles P-C4'-P energy: -7.147
tors. eta vs tors. theta energy: -6.203
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -159.158394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.158394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.809938 (E_RNA)
where:
Base-Base interactions energy: -108.960
where: short stacking energy: -40.201
Base-Backbone interact. energy: -0.225
local terms energy: -52.399165
where:
bonds (distance) C4'-P energy: -11.639
bonds (distance) P-C4' energy: -14.815
flat angles C4'-P-C4' energy: -12.247
flat angles P-C4'-P energy: -5.842
tors. eta vs tors. theta energy: -7.855
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -242.679133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.679133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.087782 (E_RNA)
where:
Base-Base interactions energy: -159.759
where: short stacking energy: -69.177
Base-Backbone interact. energy: -0.338
local terms energy: -82.990910
where:
bonds (distance) C4'-P energy: -17.497
bonds (distance) P-C4' energy: -17.279
flat angles C4'-P-C4' energy: -17.114
flat angles P-C4'-P energy: -13.468
tors. eta vs tors. theta energy: -17.633
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: 1
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -228.839952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.839952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.960307 (E_RNA)
where:
Base-Base interactions energy: -156.506
where: short stacking energy: -64.684
Base-Backbone interact. energy: -0.748
local terms energy: -72.191659
where:
bonds (distance) C4'-P energy: -17.998
bonds (distance) P-C4' energy: -15.546
flat angles C4'-P-C4' energy: -15.175
flat angles P-C4'-P energy: -12.113
tors. eta vs tors. theta energy: -11.360
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -195.475438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.475438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.742143 (E_RNA)
where:
Base-Base interactions energy: -133.996
where: short stacking energy: -45.544
Base-Backbone interact. energy: -2.344
local terms energy: -59.401738
where:
bonds (distance) C4'-P energy: -11.366
bonds (distance) P-C4' energy: -15.632
flat angles C4'-P-C4' energy: -12.864
flat angles P-C4'-P energy: -7.605
tors. eta vs tors. theta energy: -11.935
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: 7
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -218.121802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.121802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.361713 (E_RNA)
where:
Base-Base interactions energy: -147.161
where: short stacking energy: -63.040
Base-Backbone interact. energy: -0.315
local terms energy: -71.274030
where:
bonds (distance) C4'-P energy: -14.558
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -15.725
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -14.629
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -193.727359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.727359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.251616 (E_RNA)
where:
Base-Base interactions energy: -136.286
where: short stacking energy: -52.053
Base-Backbone interact. energy: 0.009
local terms energy: -57.974526
where:
bonds (distance) C4'-P energy: -10.254
bonds (distance) P-C4' energy: -12.720
flat angles C4'-P-C4' energy: -17.198
flat angles P-C4'-P energy: -7.902
tors. eta vs tors. theta energy: -9.900
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: 6, replica: 8
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -163.476390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.476390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.514109 (E_RNA)
where:
Base-Base interactions energy: -107.251
where: short stacking energy: -43.992
Base-Backbone interact. energy: -0.010
local terms energy: -58.861148
where:
bonds (distance) C4'-P energy: -14.050
bonds (distance) P-C4' energy: -12.301
flat angles C4'-P-C4' energy: -18.910
flat angles P-C4'-P energy: -5.404
tors. eta vs tors. theta energy: -8.196
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -137.848363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.848363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.653450 (E_RNA)
where:
Base-Base interactions energy: -100.673
where: short stacking energy: -35.399
Base-Backbone interact. energy: 2.075
local terms energy: -45.055730
where:
bonds (distance) C4'-P energy: -8.454
bonds (distance) P-C4' energy: -9.595
flat angles C4'-P-C4' energy: -9.737
flat angles P-C4'-P energy: -9.377
tors. eta vs tors. theta energy: -7.893
Dist. restrs. and SS energy: 5.805 (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: 403
Temperature: 1.350000
Total energy: -165.045445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.045445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.932887 (E_RNA)
where:
Base-Base interactions energy: -113.669
where: short stacking energy: -40.943
Base-Backbone interact. energy: -0.321
local terms energy: -52.957739
where:
bonds (distance) C4'-P energy: -11.993
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -10.484
flat angles P-C4'-P energy: -6.431
tors. eta vs tors. theta energy: -6.013
Dist. restrs. and SS energy: 1.887 (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: 404
Temperature: 0.900000
Total energy: -235.730595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.983182 (E_RNA)
where:
Base-Base interactions energy: -159.973
where: short stacking energy: -68.581
Base-Backbone interact. energy: -0.262
local terms energy: -75.748427
where:
bonds (distance) C4'-P energy: -11.723
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -20.572
flat angles P-C4'-P energy: -5.881
tors. eta vs tors. theta energy: -16.299
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -226.127138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.127138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.632281 (E_RNA)
where:
Base-Base interactions energy: -145.709
where: short stacking energy: -63.796
Base-Backbone interact. energy: -0.812
local terms energy: -81.640384
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -16.370
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -14.904
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -229.765992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.765992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.849859 (E_RNA)
where:
Base-Base interactions energy: -154.897
where: short stacking energy: -67.042
Base-Backbone interact. energy: -0.354
local terms energy: -74.599509
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -17.540
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -8.067
tors. eta vs tors. theta energy: -20.743
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -200.080818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.080818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.245075 (E_RNA)
where:
Base-Base interactions energy: -130.461
where: short stacking energy: -48.037
Base-Backbone interact. energy: -1.033
local terms energy: -68.751399
where:
bonds (distance) C4'-P energy: -15.159
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -15.495
flat angles P-C4'-P energy: -11.521
tors. eta vs tors. theta energy: -10.631
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -200.106210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.106210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.217169 (E_RNA)
where:
Base-Base interactions energy: -139.391
where: short stacking energy: -51.928
Base-Backbone interact. energy: -0.175
local terms energy: -60.651041
where:
bonds (distance) C4'-P energy: -11.304
bonds (distance) P-C4' energy: -14.331
flat angles C4'-P-C4' energy: -16.728
flat angles P-C4'-P energy: -7.631
tors. eta vs tors. theta energy: -10.657
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -174.842699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.842699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.517448 (E_RNA)
where:
Base-Base interactions energy: -126.012
where: short stacking energy: -46.882
Base-Backbone interact. energy: -0.329
local terms energy: -52.925163
where:
bonds (distance) C4'-P energy: -8.897
bonds (distance) P-C4' energy: -14.543
flat angles C4'-P-C4' energy: -10.162
flat angles P-C4'-P energy: -9.996
tors. eta vs tors. theta energy: -9.327
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.749 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -157.890673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.890673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.038415 (E_RNA)
where:
Base-Base interactions energy: -106.446
where: short stacking energy: -35.132
Base-Backbone interact. energy: -0.107
local terms energy: -55.685782
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -12.391
flat angles C4'-P-C4' energy: -15.103
flat angles P-C4'-P energy: -9.437
tors. eta vs tors. theta energy: -5.207
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -142.780845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.780845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.900282 (E_RNA)
where:
Base-Base interactions energy: -98.150
where: short stacking energy: -32.815
Base-Backbone interact. energy: -0.680
local terms energy: -49.070527
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -12.074
flat angles C4'-P-C4' energy: -13.072
flat angles P-C4'-P energy: -2.887
tors. eta vs tors. theta energy: -6.346
Dist. restrs. and SS energy: 5.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -233.827086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.827086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.040712 (E_RNA)
where:
Base-Base interactions energy: -158.515
where: short stacking energy: -66.586
Base-Backbone interact. energy: -0.358
local terms energy: -75.168328
where:
bonds (distance) C4'-P energy: -14.965
bonds (distance) P-C4' energy: -16.940
flat angles C4'-P-C4' energy: -15.128
flat angles P-C4'-P energy: -11.417
tors. eta vs tors. theta energy: -16.718
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -231.220596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.220596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.236472 (E_RNA)
where:
Base-Base interactions energy: -154.241
where: short stacking energy: -63.941
Base-Backbone interact. energy: -0.247
local terms energy: -76.748150
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -17.575
flat angles C4'-P-C4' energy: -16.641
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -15.528
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: 1
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -216.861937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.861937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.201177 (E_RNA)
where:
Base-Base interactions energy: -143.096
where: short stacking energy: -59.960
Base-Backbone interact. energy: -0.722
local terms energy: -74.377069
where:
bonds (distance) C4'-P energy: -12.664
bonds (distance) P-C4' energy: -13.165
flat angles C4'-P-C4' energy: -18.794
flat angles P-C4'-P energy: -12.936
tors. eta vs tors. theta energy: -16.819
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -216.782241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.782241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.847312 (E_RNA)
where:
Base-Base interactions energy: -136.104
where: short stacking energy: -53.556
Base-Backbone interact. energy: -0.860
local terms energy: -79.883228
where:
bonds (distance) C4'-P energy: -14.427
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -20.630
flat angles P-C4'-P energy: -11.743
tors. eta vs tors. theta energy: -13.959
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -187.732226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.732226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.085193 (E_RNA)
where:
Base-Base interactions energy: -127.113
where: short stacking energy: -49.872
Base-Backbone interact. energy: -1.148
local terms energy: -59.824233
where:
bonds (distance) C4'-P energy: -9.743
bonds (distance) P-C4' energy: -16.378
flat angles C4'-P-C4' energy: -18.129
flat angles P-C4'-P energy: -6.430
tors. eta vs tors. theta energy: -9.143
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: 8
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -188.380211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.380211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.723406 (E_RNA)
where:
Base-Base interactions energy: -120.602
where: short stacking energy: -41.246
Base-Backbone interact. energy: -0.306
local terms energy: -68.815531
where:
bonds (distance) C4'-P energy: -14.245
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -14.979
flat angles P-C4'-P energy: -9.349
tors. eta vs tors. theta energy: -12.043
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: 7, replica: 4
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -160.298344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.298344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.687907 (E_RNA)
where:
Base-Base interactions energy: -101.162
where: short stacking energy: -35.234
Base-Backbone interact. energy: -0.474
local terms energy: -61.170993
where:
bonds (distance) C4'-P energy: -13.768
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -15.016
flat angles P-C4'-P energy: -10.160
tors. eta vs tors. theta energy: -4.467
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -132.024069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.024069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.850283 (E_RNA)
where:
Base-Base interactions energy: -94.791
where: short stacking energy: -28.711
Base-Backbone interact. energy: -0.416
local terms energy: -40.130822
where:
bonds (distance) C4'-P energy: -12.199
bonds (distance) P-C4' energy: -13.985
flat angles C4'-P-C4' energy: -8.896
flat angles P-C4'-P energy: 1.150
tors. eta vs tors. theta energy: -6.201
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -226.980189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.980189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.057419 (E_RNA)
where:
Base-Base interactions energy: -153.490
where: short stacking energy: -63.895
Base-Backbone interact. energy: -0.172
local terms energy: -73.741188
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -19.042
flat angles C4'-P-C4' energy: -10.926
flat angles P-C4'-P energy: -9.368
tors. eta vs tors. theta energy: -16.836
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -231.368576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.368576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.461109 (E_RNA)
where:
Base-Base interactions energy: -154.822
where: short stacking energy: -66.337
Base-Backbone interact. energy: -0.235
local terms energy: -76.404198
where:
bonds (distance) C4'-P energy: -18.476
bonds (distance) P-C4' energy: -14.149
flat angles C4'-P-C4' energy: -18.239
flat angles P-C4'-P energy: -8.499
tors. eta vs tors. theta energy: -17.042
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -213.918915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.918915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.443146 (E_RNA)
where:
Base-Base interactions energy: -145.950
where: short stacking energy: -58.633
Base-Backbone interact. energy: -0.171
local terms energy: -68.321930
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -11.492
flat angles C4'-P-C4' energy: -18.105
flat angles P-C4'-P energy: -10.455
tors. eta vs tors. theta energy: -13.218
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -208.047344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.047344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.063865 (E_RNA)
where:
Base-Base interactions energy: -141.570
where: short stacking energy: -56.385
Base-Backbone interact. energy: -0.542
local terms energy: -66.068261
where:
bonds (distance) C4'-P energy: -8.867
bonds (distance) P-C4' energy: -14.667
flat angles C4'-P-C4' energy: -17.142
flat angles P-C4'-P energy: -8.146
tors. eta vs tors. theta energy: -17.246
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -196.853788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.853788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.584019 (E_RNA)
where:
Base-Base interactions energy: -136.066
where: short stacking energy: -50.803
Base-Backbone interact. energy: -0.416
local terms energy: -61.885632
where:
bonds (distance) C4'-P energy: -14.592
bonds (distance) P-C4' energy: -13.880
flat angles C4'-P-C4' energy: -12.056
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -11.856
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -169.909798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.909798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.866955 (E_RNA)
where:
Base-Base interactions energy: -125.922
where: short stacking energy: -46.484
Base-Backbone interact. energy: 0.520
local terms energy: -47.465727
where:
bonds (distance) C4'-P energy: -9.685
bonds (distance) P-C4' energy: -14.176
flat angles C4'-P-C4' energy: -7.703
flat angles P-C4'-P energy: -8.303
tors. eta vs tors. theta energy: -7.598
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -180.445574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.445574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.998618 (E_RNA)
where:
Base-Base interactions energy: -127.626
where: short stacking energy: -49.265
Base-Backbone interact. energy: -0.286
local terms energy: -54.086824
where:
bonds (distance) C4'-P energy: -10.402
bonds (distance) P-C4' energy: -11.633
flat angles C4'-P-C4' energy: -12.210
flat angles P-C4'-P energy: -7.903
tors. eta vs tors. theta energy: -11.938
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -88.315131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.315131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.997809 (E_RNA)
where:
Base-Base interactions energy: -69.980
where: short stacking energy: -20.845
Base-Backbone interact. energy: 0.963
local terms energy: -34.167857
where:
bonds (distance) C4'-P energy: -7.320
bonds (distance) P-C4' energy: -6.675
flat angles C4'-P-C4' energy: -3.822
flat angles P-C4'-P energy: -8.914
tors. eta vs tors. theta energy: -7.436
Dist. restrs. and SS energy: 7.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.187 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -245.156631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.156631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.200328 (E_RNA)
where:
Base-Base interactions energy: -162.149
where: short stacking energy: -70.305
Base-Backbone interact. energy: -0.221
local terms energy: -82.830182
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -16.601
flat angles P-C4'-P energy: -13.907
tors. eta vs tors. theta energy: -16.397
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -236.777862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.777862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.978009 (E_RNA)
where:
Base-Base interactions energy: -159.722
where: short stacking energy: -67.863
Base-Backbone interact. energy: -0.173
local terms energy: -77.082953
where:
bonds (distance) C4'-P energy: -12.282
bonds (distance) P-C4' energy: -15.649
flat angles C4'-P-C4' energy: -18.386
flat angles P-C4'-P energy: -12.779
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -217.443894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.443894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.116627 (E_RNA)
where:
Base-Base interactions energy: -141.964
where: short stacking energy: -55.464
Base-Backbone interact. energy: -1.182
local terms energy: -76.103089
where:
bonds (distance) C4'-P energy: -14.476
bonds (distance) P-C4' energy: -18.690
flat angles C4'-P-C4' energy: -11.458
flat angles P-C4'-P energy: -15.257
tors. eta vs tors. theta energy: -16.222
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -204.377115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.377115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.095711 (E_RNA)
where:
Base-Base interactions energy: -133.418
where: short stacking energy: -55.479
Base-Backbone interact. energy: -0.188
local terms energy: -73.489963
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -20.860
flat angles C4'-P-C4' energy: -17.764
flat angles P-C4'-P energy: -5.606
tors. eta vs tors. theta energy: -15.361
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -206.653722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.653722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.080547 (E_RNA)
where:
Base-Base interactions energy: -139.442
where: short stacking energy: -58.386
Base-Backbone interact. energy: -0.584
local terms energy: -69.641359
where:
bonds (distance) C4'-P energy: -14.787
bonds (distance) P-C4' energy: -15.038
flat angles C4'-P-C4' energy: -16.026
flat angles P-C4'-P energy: -8.086
tors. eta vs tors. theta energy: -15.705
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -179.671735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.671735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.070983 (E_RNA)
where:
Base-Base interactions energy: -123.453
where: short stacking energy: -47.484
Base-Backbone interact. energy: 1.784
local terms energy: -59.401587
where:
bonds (distance) C4'-P energy: -7.260
bonds (distance) P-C4' energy: -15.528
flat angles C4'-P-C4' energy: -14.888
flat angles P-C4'-P energy: -9.290
tors. eta vs tors. theta energy: -12.435
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -169.587045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.587045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.123539 (E_RNA)
where:
Base-Base interactions energy: -106.201
where: short stacking energy: -40.335
Base-Backbone interact. energy: -0.779
local terms energy: -64.142835
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -14.196
flat angles P-C4'-P energy: -7.182
tors. eta vs tors. theta energy: -9.309
Dist. restrs. and SS energy: 1.536 (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: 6
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -103.613006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.613006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.761680 (E_RNA)
where:
Base-Base interactions energy: -57.383
where: short stacking energy: -15.134
Base-Backbone interact. energy: -0.375
local terms energy: -55.309110
where:
bonds (distance) C4'-P energy: -16.516
bonds (distance) P-C4' energy: -11.664
flat angles C4'-P-C4' energy: -14.542
flat angles P-C4'-P energy: -9.874
tors. eta vs tors. theta energy: -2.714
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -243.603415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.603415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.837076 (E_RNA)
where:
Base-Base interactions energy: -154.845
where: short stacking energy: -67.220
Base-Backbone interact. energy: -0.046
local terms energy: -89.019582
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -19.082
flat angles P-C4'-P energy: -14.485
tors. eta vs tors. theta energy: -20.062
Dist. restrs. and SS energy: 0.234 (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: 7
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -225.572783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.572783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.974870 (E_RNA)
where:
Base-Base interactions energy: -147.727
where: short stacking energy: -65.543
Base-Backbone interact. energy: -0.317
local terms energy: -77.931221
where:
bonds (distance) C4'-P energy: -8.650
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -17.271
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -17.364
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -213.924230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.924230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.148710 (E_RNA)
where:
Base-Base interactions energy: -136.308
where: short stacking energy: -54.915
Base-Backbone interact. energy: -0.687
local terms energy: -77.153361
where:
bonds (distance) C4'-P energy: -14.359
bonds (distance) P-C4' energy: -14.685
flat angles C4'-P-C4' energy: -17.129
flat angles P-C4'-P energy: -15.546
tors. eta vs tors. theta energy: -15.435
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -204.847853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.847853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.072104 (E_RNA)
where:
Base-Base interactions energy: -138.809
where: short stacking energy: -50.123
Base-Backbone interact. energy: 0.300
local terms energy: -67.616204
where:
bonds (distance) C4'-P energy: -14.232
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -15.848
flat angles P-C4'-P energy: -5.234
tors. eta vs tors. theta energy: -14.964
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -185.256789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.256789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.474368 (E_RNA)
where:
Base-Base interactions energy: -126.020
where: short stacking energy: -46.459
Base-Backbone interact. energy: -0.488
local terms energy: -59.971433
where:
bonds (distance) C4'-P energy: -13.705
bonds (distance) P-C4' energy: -18.129
flat angles C4'-P-C4' energy: -13.068
flat angles P-C4'-P energy: -3.220
tors. eta vs tors. theta energy: -11.848
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -187.561584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.561584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.801905 (E_RNA)
where:
Base-Base interactions energy: -128.886
where: short stacking energy: -52.027
Base-Backbone interact. energy: -0.329
local terms energy: -60.546799
where:
bonds (distance) C4'-P energy: -15.394
bonds (distance) P-C4' energy: -18.354
flat angles C4'-P-C4' energy: -7.580
flat angles P-C4'-P energy: -10.581
tors. eta vs tors. theta energy: -8.637
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -120.899158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.899158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.299345 (E_RNA)
where:
Base-Base interactions energy: -79.953
where: short stacking energy: -28.569
Base-Backbone interact. energy: -0.264
local terms energy: -47.191781
where:
bonds (distance) C4'-P energy: -12.388
bonds (distance) P-C4' energy: -8.625
flat angles C4'-P-C4' energy: -16.053
flat angles P-C4'-P energy: -5.871
tors. eta vs tors. theta energy: -4.256
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -156.163114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.163114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.057325 (E_RNA)
where:
Base-Base interactions energy: -108.329
where: short stacking energy: -36.343
Base-Backbone interact. energy: -0.811
local terms energy: -47.917338
where:
bonds (distance) C4'-P energy: -14.406
bonds (distance) P-C4' energy: -12.674
flat angles C4'-P-C4' energy: -6.698
flat angles P-C4'-P energy: -8.510
tors. eta vs tors. theta energy: -5.629
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -239.477109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.477109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.792477 (E_RNA)
where:
Base-Base interactions energy: -154.086
where: short stacking energy: -68.306
Base-Backbone interact. energy: -0.457
local terms energy: -85.250403
where:
bonds (distance) C4'-P energy: -14.203
bonds (distance) P-C4' energy: -19.372
flat angles C4'-P-C4' energy: -16.498
flat angles P-C4'-P energy: -16.361
tors. eta vs tors. theta energy: -18.817
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: 2, replica: 5
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -219.390652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.390652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.113066 (E_RNA)
where:
Base-Base interactions energy: -141.289
where: short stacking energy: -56.782
Base-Backbone interact. energy: -0.787
local terms energy: -78.037206
where:
bonds (distance) C4'-P energy: -12.630
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -14.850
tors. eta vs tors. theta energy: -15.099
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: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -218.208315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.208315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.433978 (E_RNA)
where:
Base-Base interactions energy: -143.588
where: short stacking energy: -64.391
Base-Backbone interact. energy: -0.100
local terms energy: -75.745553
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -16.673
flat angles C4'-P-C4' energy: -18.683
flat angles P-C4'-P energy: -7.446
tors. eta vs tors. theta energy: -17.966
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: 4, replica: 8
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -203.955567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.955567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.698583 (E_RNA)
where:
Base-Base interactions energy: -149.333
where: short stacking energy: -62.693
Base-Backbone interact. energy: 0.143
local terms energy: -55.869853
where:
bonds (distance) C4'-P energy: -11.123
bonds (distance) P-C4' energy: -17.436
flat angles C4'-P-C4' energy: -5.123
flat angles P-C4'-P energy: -8.760
tors. eta vs tors. theta energy: -13.429
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -180.561227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.561227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.502002 (E_RNA)
where:
Base-Base interactions energy: -122.667
where: short stacking energy: -52.889
Base-Backbone interact. energy: -0.317
local terms energy: -60.964504
where:
bonds (distance) C4'-P energy: -15.048
bonds (distance) P-C4' energy: -8.420
flat angles C4'-P-C4' energy: -13.176
flat angles P-C4'-P energy: -12.257
tors. eta vs tors. theta energy: -12.063
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -118.648295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.648295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.747422 (E_RNA)
where:
Base-Base interactions energy: -79.373
where: short stacking energy: -20.106
Base-Backbone interact. energy: -0.711
local terms energy: -45.663455
where:
bonds (distance) C4'-P energy: -10.304
bonds (distance) P-C4' energy: -10.395
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -4.504
tors. eta vs tors. theta energy: -3.175
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -173.855089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.855089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.095854 (E_RNA)
where:
Base-Base interactions energy: -110.409
where: short stacking energy: -37.849
Base-Backbone interact. energy: -0.478
local terms energy: -66.208470
where:
bonds (distance) C4'-P energy: -10.091
bonds (distance) P-C4' energy: -18.721
flat angles C4'-P-C4' energy: -18.097
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -9.168
Dist. restrs. and SS energy: 3.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -135.604253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.604253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.711594 (E_RNA)
where:
Base-Base interactions energy: -94.410
where: short stacking energy: -31.895
Base-Backbone interact. energy: -1.520
local terms energy: -42.781839
where:
bonds (distance) C4'-P energy: -8.080
bonds (distance) P-C4' energy: -16.841
flat angles C4'-P-C4' energy: -8.959
flat angles P-C4'-P energy: -3.556
tors. eta vs tors. theta energy: -5.345
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: 410
Temperature: 0.900000
Total energy: -234.013165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.013165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.559594 (E_RNA)
where:
Base-Base interactions energy: -147.934
where: short stacking energy: -62.685
Base-Backbone interact. energy: -0.533
local terms energy: -86.093293
where:
bonds (distance) C4'-P energy: -17.051
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -18.463
flat angles P-C4'-P energy: -11.134
tors. eta vs tors. theta energy: -19.336
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -203.060381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.060381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.693412 (E_RNA)
where:
Base-Base interactions energy: -129.478
where: short stacking energy: -48.882
Base-Backbone interact. energy: -0.022
local terms energy: -74.296363
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -9.978
flat angles C4'-P-C4' energy: -17.796
flat angles P-C4'-P energy: -13.565
tors. eta vs tors. theta energy: -15.861
Dist. restrs. and SS energy: 0.633 (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: 7
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -236.970372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.970372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.983406 (E_RNA)
where:
Base-Base interactions energy: -155.763
where: short stacking energy: -69.621
Base-Backbone interact. energy: -0.276
local terms energy: -80.944505
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -16.691
flat angles C4'-P-C4' energy: -15.020
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -20.348
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: 8
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -214.880851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.880851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.123525 (E_RNA)
where:
Base-Base interactions energy: -151.382
where: short stacking energy: -66.931
Base-Backbone interact. energy: -0.054
local terms energy: -63.774181
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -11.262
flat angles C4'-P-C4' energy: -13.296
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -14.195
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -170.905938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.905938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.093117 (E_RNA)
where:
Base-Base interactions energy: -111.700
where: short stacking energy: -41.507
Base-Backbone interact. energy: 1.606
local terms energy: -62.569510
where:
bonds (distance) C4'-P energy: -12.865
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -17.294
flat angles P-C4'-P energy: -6.618
tors. eta vs tors. theta energy: -7.149
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -121.837679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.837679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.453240 (E_RNA)
where:
Base-Base interactions energy: -78.624
where: short stacking energy: -19.330
Base-Backbone interact. energy: 1.092
local terms energy: -48.920588
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -14.855
flat angles C4'-P-C4' energy: -13.641
flat angles P-C4'-P energy: -4.076
tors. eta vs tors. theta energy: -3.074
Dist. restrs. and SS energy: 4.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -175.925497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.925497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.295545 (E_RNA)
where:
Base-Base interactions energy: -119.563
where: short stacking energy: -42.764
Base-Backbone interact. energy: -0.957
local terms energy: -56.122923
where:
bonds (distance) C4'-P energy: -14.186
bonds (distance) P-C4' energy: -9.221
flat angles C4'-P-C4' energy: -10.180
flat angles P-C4'-P energy: -11.249
tors. eta vs tors. theta energy: -11.286
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -137.377698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.377698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.880802 (E_RNA)
where:
Base-Base interactions energy: -89.125
where: short stacking energy: -32.878
Base-Backbone interact. energy: -0.608
local terms energy: -51.147562
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -17.019
flat angles C4'-P-C4' energy: -3.982
flat angles P-C4'-P energy: -7.105
tors. eta vs tors. theta energy: -5.100
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -236.346849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.346849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.446796 (E_RNA)
where:
Base-Base interactions energy: -165.998
where: short stacking energy: -69.571
Base-Backbone interact. energy: -0.589
local terms energy: -70.036303
where:
bonds (distance) C4'-P energy: -14.836
bonds (distance) P-C4' energy: -11.810
flat angles C4'-P-C4' energy: -13.623
flat angles P-C4'-P energy: -10.613
tors. eta vs tors. theta energy: -19.154
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -221.602727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.602727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.566605 (E_RNA)
where:
Base-Base interactions energy: -139.579
where: short stacking energy: -59.257
Base-Backbone interact. energy: -0.066
local terms energy: -82.921955
where:
bonds (distance) C4'-P energy: -17.975
bonds (distance) P-C4' energy: -19.281
flat angles C4'-P-C4' energy: -16.226
flat angles P-C4'-P energy: -10.533
tors. eta vs tors. theta energy: -18.907
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -205.503873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.503873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.768823 (E_RNA)
where:
Base-Base interactions energy: -138.558
where: short stacking energy: -59.946
Base-Backbone interact. energy: 1.188
local terms energy: -69.109623
where:
bonds (distance) C4'-P energy: -15.073
bonds (distance) P-C4' energy: -19.266
flat angles C4'-P-C4' energy: -11.227
flat angles P-C4'-P energy: -10.812
tors. eta vs tors. theta energy: -12.731
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -199.972317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.972317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.843521 (E_RNA)
where:
Base-Base interactions energy: -133.570
where: short stacking energy: -56.755
Base-Backbone interact. energy: -0.119
local terms energy: -68.031631
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -17.301
flat angles C4'-P-C4' energy: -12.557
flat angles P-C4'-P energy: -11.856
tors. eta vs tors. theta energy: -10.374
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -182.497950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.497950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.341656 (E_RNA)
where:
Base-Base interactions energy: -117.924
where: short stacking energy: -47.082
Base-Backbone interact. energy: -0.290
local terms energy: -65.127045
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -7.616
flat angles P-C4'-P energy: -10.176
tors. eta vs tors. theta energy: -10.627
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -195.104453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.104453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.512397 (E_RNA)
where:
Base-Base interactions energy: -132.330
where: short stacking energy: -50.640
Base-Backbone interact. energy: 0.714
local terms energy: -63.896029
where:
bonds (distance) C4'-P energy: -14.434
bonds (distance) P-C4' energy: -11.225
flat angles C4'-P-C4' energy: -11.270
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -14.204
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: 7, replica: 6
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -109.853970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.853970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.694978 (E_RNA)
where:
Base-Base interactions energy: -70.494
where: short stacking energy: -26.147
Base-Backbone interact. energy: -0.493
local terms energy: -45.707622
where:
bonds (distance) C4'-P energy: -12.199
bonds (distance) P-C4' energy: -14.056
flat angles C4'-P-C4' energy: -10.903
flat angles P-C4'-P energy: -8.458
tors. eta vs tors. theta energy: -0.091
Dist. restrs. and SS energy: 6.841 (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: 3
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -120.513465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.513465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.985544 (E_RNA)
where:
Base-Base interactions energy: -67.057
where: short stacking energy: -25.417
Base-Backbone interact. energy: -0.699
local terms energy: -56.229041
where:
bonds (distance) C4'-P energy: -12.060
bonds (distance) P-C4' energy: -16.646
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -9.257
tors. eta vs tors. theta energy: -4.535
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: 1, replica: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -229.556576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.556576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.126137 (E_RNA)
where:
Base-Base interactions energy: -145.261
where: short stacking energy: -59.690
Base-Backbone interact. energy: -0.289
local terms energy: -84.856329
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -19.673
flat angles C4'-P-C4' energy: -18.356
flat angles P-C4'-P energy: -11.431
tors. eta vs tors. theta energy: -17.662
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -214.740430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.740430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.325462 (E_RNA)
where:
Base-Base interactions energy: -139.078
where: short stacking energy: -55.076
Base-Backbone interact. energy: -0.333
local terms energy: -75.915182
where:
bonds (distance) C4'-P energy: -16.243
bonds (distance) P-C4' energy: -11.636
flat angles C4'-P-C4' energy: -18.449
flat angles P-C4'-P energy: -9.505
tors. eta vs tors. theta energy: -20.082
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -209.191869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.191869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.467675 (E_RNA)
where:
Base-Base interactions energy: -134.900
where: short stacking energy: -55.811
Base-Backbone interact. energy: 0.301
local terms energy: -74.985294
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -19.986
flat angles C4'-P-C4' energy: -15.960
flat angles P-C4'-P energy: -7.919
tors. eta vs tors. theta energy: -14.882
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -196.425753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.425753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.035083 (E_RNA)
where:
Base-Base interactions energy: -131.627
where: short stacking energy: -55.160
Base-Backbone interact. energy: -0.168
local terms energy: -68.396012
where:
bonds (distance) C4'-P energy: -15.952
bonds (distance) P-C4' energy: -16.532
flat angles C4'-P-C4' energy: -13.216
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -11.999
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -200.135807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.135807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.423427 (E_RNA)
where:
Base-Base interactions energy: -134.697
where: short stacking energy: -51.988
Base-Backbone interact. energy: -0.653
local terms energy: -68.420766
where:
bonds (distance) C4'-P energy: -15.669
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -16.256
flat angles P-C4'-P energy: -2.773
tors. eta vs tors. theta energy: -15.764
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.347 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -183.494123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.494123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.593482 (E_RNA)
where:
Base-Base interactions energy: -106.386
where: short stacking energy: -45.487
Base-Backbone interact. energy: -0.466
local terms energy: -78.824515
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -18.510
flat angles C4'-P-C4' energy: -16.536
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -11.621
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -151.044306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.044306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.779543 (E_RNA)
where:
Base-Base interactions energy: -91.012
where: short stacking energy: -27.523
Base-Backbone interact. energy: -0.830
local terms energy: -61.937395
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -17.668
flat angles C4'-P-C4' energy: -14.192
flat angles P-C4'-P energy: -8.283
tors. eta vs tors. theta energy: -6.880
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -106.005953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.005953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.793350 (E_RNA)
where:
Base-Base interactions energy: -60.114
where: short stacking energy: -26.252
Base-Backbone interact. energy: 0.417
local terms energy: -60.454501
where:
bonds (distance) C4'-P energy: -17.303
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -13.665
flat angles P-C4'-P energy: -10.994
tors. eta vs tors. theta energy: -1.592
Dist. restrs. and SS energy: 13.787 (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: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -230.307153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.307153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.775999 (E_RNA)
where:
Base-Base interactions energy: -155.826
where: short stacking energy: -73.561
Base-Backbone interact. energy: -0.174
local terms energy: -75.802696
where:
bonds (distance) C4'-P energy: -18.081
bonds (distance) P-C4' energy: -14.075
flat angles C4'-P-C4' energy: -14.745
flat angles P-C4'-P energy: -10.396
tors. eta vs tors. theta energy: -18.505
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -220.402579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.402579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.767685 (E_RNA)
where:
Base-Base interactions energy: -142.277
where: short stacking energy: -62.388
Base-Backbone interact. energy: -0.271
local terms energy: -78.630162
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -18.870
flat angles C4'-P-C4' energy: -15.910
flat angles P-C4'-P energy: -9.216
tors. eta vs tors. theta energy: -16.573
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -192.911559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.911559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.030893 (E_RNA)
where:
Base-Base interactions energy: -137.322
where: short stacking energy: -63.484
Base-Backbone interact. energy: -0.526
local terms energy: -55.256452
where:
bonds (distance) C4'-P energy: -11.261
bonds (distance) P-C4' energy: -11.745
flat angles C4'-P-C4' energy: -7.798
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -11.730
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -202.393888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.393888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.542604 (E_RNA)
where:
Base-Base interactions energy: -130.701
where: short stacking energy: -42.192
Base-Backbone interact. energy: -0.159
local terms energy: -71.682503
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -16.135
flat angles P-C4'-P energy: -6.747
tors. eta vs tors. theta energy: -15.196
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: 5, replica: 8
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -202.096732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.096732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.540321 (E_RNA)
where:
Base-Base interactions energy: -130.615
where: short stacking energy: -52.773
Base-Backbone interact. energy: -0.185
local terms energy: -72.686766
where:
bonds (distance) C4'-P energy: -14.265
bonds (distance) P-C4' energy: -17.111
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -10.226
tors. eta vs tors. theta energy: -11.640
Dist. restrs. and SS energy: 0.444 (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: 4
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -178.626753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.626753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.680662 (E_RNA)
where:
Base-Base interactions energy: -112.148
where: short stacking energy: -45.475
Base-Backbone interact. energy: -0.161
local terms energy: -68.372126
where:
bonds (distance) C4'-P energy: -9.144
bonds (distance) P-C4' energy: -14.025
flat angles C4'-P-C4' energy: -15.049
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -16.032
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -147.435923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.435923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.814986 (E_RNA)
where:
Base-Base interactions energy: -95.264
where: short stacking energy: -42.539
Base-Backbone interact. energy: -0.502
local terms energy: -55.049298
where:
bonds (distance) C4'-P energy: -12.960
bonds (distance) P-C4' energy: -13.082
flat angles C4'-P-C4' energy: -12.746
flat angles P-C4'-P energy: -11.826
tors. eta vs tors. theta energy: -4.434
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -109.226398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.226398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.056725 (E_RNA)
where:
Base-Base interactions energy: -64.924
where: short stacking energy: -24.035
Base-Backbone interact. energy: -1.010
local terms energy: -52.122769
where:
bonds (distance) C4'-P energy: -13.896
bonds (distance) P-C4' energy: -13.469
flat angles C4'-P-C4' energy: -13.761
flat angles P-C4'-P energy: -7.556
tors. eta vs tors. theta energy: -3.440
Dist. restrs. and SS energy: 8.830 (S_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: 414
Temperature: 0.900000
Total energy: -228.423454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.423454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.629910 (E_RNA)
where:
Base-Base interactions energy: -150.972
where: short stacking energy: -62.085
Base-Backbone interact. energy: -0.202
local terms energy: -79.709739
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -13.999
flat angles C4'-P-C4' energy: -16.022
flat angles P-C4'-P energy: -13.132
tors. eta vs tors. theta energy: -19.749
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -220.857152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.857152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.928760 (E_RNA)
where:
Base-Base interactions energy: -143.475
where: short stacking energy: -56.902
Base-Backbone interact. energy: -0.302
local terms energy: -77.151753
where:
bonds (distance) C4'-P energy: -18.574
bonds (distance) P-C4' energy: -15.109
flat angles C4'-P-C4' energy: -16.687
flat angles P-C4'-P energy: -10.208
tors. eta vs tors. theta energy: -16.575
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -207.361106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.811824 (E_RNA)
where:
Base-Base interactions energy: -141.535
where: short stacking energy: -62.509
Base-Backbone interact. energy: -0.504
local terms energy: -65.938736
where:
bonds (distance) C4'-P energy: -12.674
bonds (distance) P-C4' energy: -17.581
flat angles C4'-P-C4' energy: -14.802
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -12.206
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -203.807182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.807182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.089164 (E_RNA)
where:
Base-Base interactions energy: -132.239
where: short stacking energy: -49.422
Base-Backbone interact. energy: -0.352
local terms energy: -71.911573
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -15.625
flat angles C4'-P-C4' energy: -14.884
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -10.808
Dist. restrs. and SS energy: 0.282 (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: 8
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -206.730702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.730702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.822143 (E_RNA)
where:
Base-Base interactions energy: -146.001
where: short stacking energy: -58.155
Base-Backbone interact. energy: -0.078
local terms energy: -61.654146
where:
bonds (distance) C4'-P energy: -12.535
bonds (distance) P-C4' energy: -15.740
flat angles C4'-P-C4' energy: -9.417
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -12.676
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -177.012482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.012482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.222594 (E_RNA)
where:
Base-Base interactions energy: -112.968
where: short stacking energy: -44.772
Base-Backbone interact. energy: -0.540
local terms energy: -64.714072
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -13.824
flat angles C4'-P-C4' energy: -13.453
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: -10.078
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -119.197694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.197694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.534341 (E_RNA)
where:
Base-Base interactions energy: -77.414
where: short stacking energy: -30.062
Base-Backbone interact. energy: -0.398
local terms energy: -51.722606
where:
bonds (distance) C4'-P energy: -13.001
bonds (distance) P-C4' energy: -14.834
flat angles C4'-P-C4' energy: -16.256
flat angles P-C4'-P energy: -5.571
tors. eta vs tors. theta energy: -2.061
Dist. restrs. and SS energy: 10.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -123.865325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.865325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.453068 (E_RNA)
where:
Base-Base interactions energy: -81.574
where: short stacking energy: -24.545
Base-Backbone interact. energy: -0.468
local terms energy: -50.411499
where:
bonds (distance) C4'-P energy: -13.564
bonds (distance) P-C4' energy: -12.814
flat angles C4'-P-C4' energy: -8.843
flat angles P-C4'-P energy: -10.168
tors. eta vs tors. theta energy: -5.022
Dist. restrs. and SS energy: 8.588 (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: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -234.463470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.463470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.005506 (E_RNA)
where:
Base-Base interactions energy: -150.490
where: short stacking energy: -67.314
Base-Backbone interact. energy: -0.330
local terms energy: -84.709833
where:
bonds (distance) C4'-P energy: -15.117
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -16.853
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -18.745
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -225.318574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.318574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.396076 (E_RNA)
where:
Base-Base interactions energy: -147.075
where: short stacking energy: -63.050
Base-Backbone interact. energy: -0.326
local terms energy: -77.995114
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -16.585
flat angles C4'-P-C4' energy: -14.836
flat angles P-C4'-P energy: -13.826
tors. eta vs tors. theta energy: -16.705
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: 5
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -202.950086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.950086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.254976 (E_RNA)
where:
Base-Base interactions energy: -134.658
where: short stacking energy: -57.367
Base-Backbone interact. energy: -0.517
local terms energy: -68.268348
where:
bonds (distance) C4'-P energy: -17.265
bonds (distance) P-C4' energy: -15.098
flat angles C4'-P-C4' energy: -17.625
flat angles P-C4'-P energy: -10.327
tors. eta vs tors. theta energy: -7.953
Dist. restrs. and SS energy: 0.305 (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: 8
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -191.098521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.098521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.643590 (E_RNA)
where:
Base-Base interactions energy: -131.792
where: short stacking energy: -51.589
Base-Backbone interact. energy: -0.238
local terms energy: -60.961848
where:
bonds (distance) C4'-P energy: -12.631
bonds (distance) P-C4' energy: -11.263
flat angles C4'-P-C4' energy: -18.699
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -8.599
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -191.037029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.037029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.243126 (E_RNA)
where:
Base-Base interactions energy: -129.526
where: short stacking energy: -47.401
Base-Backbone interact. energy: -0.212
local terms energy: -61.504920
where:
bonds (distance) C4'-P energy: -14.166
bonds (distance) P-C4' energy: -12.810
flat angles C4'-P-C4' energy: -16.489
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: -9.418
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -185.335178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.335178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.265707 (E_RNA)
where:
Base-Base interactions energy: -122.131
where: short stacking energy: -47.776
Base-Backbone interact. energy: -0.539
local terms energy: -68.684056
where:
bonds (distance) C4'-P energy: -14.877
bonds (distance) P-C4' energy: -12.397
flat angles C4'-P-C4' energy: -13.128
flat angles P-C4'-P energy: -16.810
tors. eta vs tors. theta energy: -11.472
Dist. restrs. and SS energy: 5.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -102.523899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -102.523899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.955798 (E_RNA)
where:
Base-Base interactions energy: -67.299
where: short stacking energy: -16.225
Base-Backbone interact. energy: -0.533
local terms energy: -45.124206
where:
bonds (distance) C4'-P energy: -9.904
bonds (distance) P-C4' energy: -14.254
flat angles C4'-P-C4' energy: -15.211
flat angles P-C4'-P energy: -7.709
tors. eta vs tors. theta energy: 1.954
Dist. restrs. and SS energy: 10.432 (S_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: 415
Temperature: 1.350000
Total energy: -117.802814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.802814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.438481 (E_RNA)
where:
Base-Base interactions energy: -78.970
where: short stacking energy: -26.402
Base-Backbone interact. energy: -0.596
local terms energy: -45.871719
where:
bonds (distance) C4'-P energy: -10.994
bonds (distance) P-C4' energy: -15.075
flat angles C4'-P-C4' energy: -2.288
flat angles P-C4'-P energy: -10.751
tors. eta vs tors. theta energy: -6.765
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: 1, replica: 7
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -243.418398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.418398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.799680 (E_RNA)
where:
Base-Base interactions energy: -157.515
where: short stacking energy: -72.639
Base-Backbone interact. energy: -0.167
local terms energy: -86.117330
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -14.943
flat angles C4'-P-C4' energy: -18.817
flat angles P-C4'-P energy: -13.562
tors. eta vs tors. theta energy: -19.646
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: 2, replica: 2
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -224.311010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.311010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.973169 (E_RNA)
where:
Base-Base interactions energy: -146.695
where: short stacking energy: -66.705
Base-Backbone interact. energy: -0.285
local terms energy: -82.670239
where:
bonds (distance) C4'-P energy: -15.855
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -16.321
flat angles P-C4'-P energy: -11.279
tors. eta vs tors. theta energy: -18.820
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.677 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -196.081338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.081338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.222226 (E_RNA)
where:
Base-Base interactions energy: -135.918
where: short stacking energy: -51.177
Base-Backbone interact. energy: -0.475
local terms energy: -59.829171
where:
bonds (distance) C4'-P energy: -11.531
bonds (distance) P-C4' energy: -17.439
flat angles C4'-P-C4' energy: -8.537
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -10.960
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: 5
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -189.996958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.996958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.139192 (E_RNA)
where:
Base-Base interactions energy: -119.630
where: short stacking energy: -43.042
Base-Backbone interact. energy: -0.708
local terms energy: -70.322811
where:
bonds (distance) C4'-P energy: -16.174
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -16.977
flat angles P-C4'-P energy: -7.854
tors. eta vs tors. theta energy: -10.364
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -184.148948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.148948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.103467 (E_RNA)
where:
Base-Base interactions energy: -121.295
where: short stacking energy: -50.191
Base-Backbone interact. energy: -0.388
local terms energy: -66.587658
where:
bonds (distance) C4'-P energy: -11.554
bonds (distance) P-C4' energy: -15.295
flat angles C4'-P-C4' energy: -18.367
flat angles P-C4'-P energy: -9.308
tors. eta vs tors. theta energy: -12.064
Dist. restrs. and SS energy: 3.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -174.987473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.987473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.794828 (E_RNA)
where:
Base-Base interactions energy: -121.483
where: short stacking energy: -46.591
Base-Backbone interact. energy: -0.541
local terms energy: -57.233487
where:
bonds (distance) C4'-P energy: -17.245
bonds (distance) P-C4' energy: -14.744
flat angles C4'-P-C4' energy: -5.747
flat angles P-C4'-P energy: -9.120
tors. eta vs tors. theta energy: -10.377
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.463 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -109.263517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.263517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.786594 (E_RNA)
where:
Base-Base interactions energy: -76.238
where: short stacking energy: -31.591
Base-Backbone interact. energy: -0.529
local terms energy: -44.019981
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -9.097
flat angles C4'-P-C4' energy: -14.515
flat angles P-C4'-P energy: -2.223
tors. eta vs tors. theta energy: -2.410
Dist. restrs. and SS energy: 11.523 (S_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: 416
Temperature: 1.350000
Total energy: -115.936574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.936574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.511328 (E_RNA)
where:
Base-Base interactions energy: -74.242
where: short stacking energy: -21.805
Base-Backbone interact. energy: -0.208
local terms energy: -51.776444
where:
bonds (distance) C4'-P energy: -13.994
bonds (distance) P-C4' energy: -12.141
flat angles C4'-P-C4' energy: -16.681
flat angles P-C4'-P energy: -8.826
tors. eta vs tors. theta energy: -0.134
Dist. restrs. and SS energy: 9.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -248.351982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.351982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.661881 (E_RNA)
where:
Base-Base interactions energy: -158.941
where: short stacking energy: -72.483
Base-Backbone interact. energy: -0.280
local terms energy: -89.440302
where:
bonds (distance) C4'-P energy: -15.529
bonds (distance) P-C4' energy: -19.444
flat angles C4'-P-C4' energy: -17.977
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -22.697
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: 2
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -229.294716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.294716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.418058 (E_RNA)
where:
Base-Base interactions energy: -149.949
where: short stacking energy: -62.838
Base-Backbone interact. energy: -0.328
local terms energy: -79.517955
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -14.975
flat angles C4'-P-C4' energy: -17.512
flat angles P-C4'-P energy: -11.393
tors. eta vs tors. theta energy: -17.304
Dist. restrs. and SS energy: 0.123 (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: 8
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -205.134475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.134475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.447256 (E_RNA)
where:
Base-Base interactions energy: -136.737
where: short stacking energy: -53.775
Base-Backbone interact. energy: -0.221
local terms energy: -69.271107
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -14.016
flat angles P-C4'-P energy: -10.956
tors. eta vs tors. theta energy: -8.437
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -210.464382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.464382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.754062 (E_RNA)
where:
Base-Base interactions energy: -136.758
where: short stacking energy: -51.261
Base-Backbone interact. energy: -0.475
local terms energy: -73.520327
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -13.094
flat angles C4'-P-C4' energy: -16.504
flat angles P-C4'-P energy: -11.494
tors. eta vs tors. theta energy: -14.115
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: 5
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -184.965569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.965569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.242189 (E_RNA)
where:
Base-Base interactions energy: -128.723
where: short stacking energy: -50.096
Base-Backbone interact. energy: -0.391
local terms energy: -56.490721
where:
bonds (distance) C4'-P energy: -7.653
bonds (distance) P-C4' energy: -13.973
flat angles C4'-P-C4' energy: -18.109
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: -7.207
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -184.183963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.183963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.389879 (E_RNA)
where:
Base-Base interactions energy: -127.526
where: short stacking energy: -40.832
Base-Backbone interact. energy: -0.454
local terms energy: -63.577772
where:
bonds (distance) C4'-P energy: -12.176
bonds (distance) P-C4' energy: -16.709
flat angles C4'-P-C4' energy: -17.247
flat angles P-C4'-P energy: -10.165
tors. eta vs tors. theta energy: -7.281
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.168 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -138.132789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.132789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.122399 (E_RNA)
where:
Base-Base interactions energy: -84.433
where: short stacking energy: -27.923
Base-Backbone interact. energy: -0.508
local terms energy: -57.181427
where:
bonds (distance) C4'-P energy: -11.729
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -16.149
flat angles P-C4'-P energy: -10.098
tors. eta vs tors. theta energy: -3.712
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -135.661068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.661068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.532218 (E_RNA)
where:
Base-Base interactions energy: -91.002
where: short stacking energy: -32.321
Base-Backbone interact. energy: 1.168
local terms energy: -51.698378
where:
bonds (distance) C4'-P energy: -11.496
bonds (distance) P-C4' energy: -10.009
flat angles C4'-P-C4' energy: -8.654
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -9.539
Dist. restrs. and SS energy: 5.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -242.896072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.896072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.119732 (E_RNA)
where:
Base-Base interactions energy: -162.511
where: short stacking energy: -72.502
Base-Backbone interact. energy: -0.232
local terms energy: -80.377308
where:
bonds (distance) C4'-P energy: -14.616
bonds (distance) P-C4' energy: -16.602
flat angles C4'-P-C4' energy: -15.339
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -20.509
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: 418
Temperature: 0.964286
Total energy: -239.764208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.764208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.830486 (E_RNA)
where:
Base-Base interactions energy: -159.928
where: short stacking energy: -67.033
Base-Backbone interact. energy: -0.170
local terms energy: -79.732563
where:
bonds (distance) C4'-P energy: -16.739
bonds (distance) P-C4' energy: -15.194
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -19.413
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: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -213.776772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.776772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.013020 (E_RNA)
where:
Base-Base interactions energy: -141.312
where: short stacking energy: -57.345
Base-Backbone interact. energy: -0.224
local terms energy: -73.070667
where:
bonds (distance) C4'-P energy: -14.930
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -15.928
flat angles P-C4'-P energy: -10.338
tors. eta vs tors. theta energy: -12.333
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -191.203146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.203146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.562671 (E_RNA)
where:
Base-Base interactions energy: -127.500
where: short stacking energy: -49.442
Base-Backbone interact. energy: -0.300
local terms energy: -63.762396
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -14.196
flat angles C4'-P-C4' energy: -14.765
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -9.808
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: 5, replica: 1
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -173.289290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.289290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.248019 (E_RNA)
where:
Base-Base interactions energy: -118.418
where: short stacking energy: -45.486
Base-Backbone interact. energy: -0.096
local terms energy: -57.374838
where:
bonds (distance) C4'-P energy: -17.688
bonds (distance) P-C4' energy: -18.512
flat angles C4'-P-C4' energy: -8.303
flat angles P-C4'-P energy: -4.641
tors. eta vs tors. theta energy: -8.231
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -157.579191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.579191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.342682 (E_RNA)
where:
Base-Base interactions energy: -94.599
where: short stacking energy: -26.891
Base-Backbone interact. energy: 0.469
local terms energy: -66.049133
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -9.352
flat angles P-C4'-P energy: -16.915
tors. eta vs tors. theta energy: -4.863
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -128.317966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.317966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.225310 (E_RNA)
where:
Base-Base interactions energy: -79.510
where: short stacking energy: -28.795
Base-Backbone interact. energy: -0.241
local terms energy: -58.581556
where:
bonds (distance) C4'-P energy: -12.978
bonds (distance) P-C4' energy: -17.968
flat angles C4'-P-C4' energy: -17.412
flat angles P-C4'-P energy: -4.297
tors. eta vs tors. theta energy: -5.926
Dist. restrs. and SS energy: 9.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -120.990681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.990681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.388931 (E_RNA)
where:
Base-Base interactions energy: -79.278
where: short stacking energy: -31.748
Base-Backbone interact. energy: -0.146
local terms energy: -48.431623
where:
bonds (distance) C4'-P energy: -12.774
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -16.411
flat angles P-C4'-P energy: 3.767
tors. eta vs tors. theta energy: -7.632
Dist. restrs. and SS energy: 6.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -234.950403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.950403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.108641 (E_RNA)
where:
Base-Base interactions energy: -161.498
where: short stacking energy: -71.397
Base-Backbone interact. energy: -0.227
local terms energy: -73.384197
where:
bonds (distance) C4'-P energy: -12.650
bonds (distance) P-C4' energy: -16.094
flat angles C4'-P-C4' energy: -16.043
flat angles P-C4'-P energy: -8.020
tors. eta vs tors. theta energy: -20.577
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -237.460928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.460928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.560989 (E_RNA)
where:
Base-Base interactions energy: -154.883
where: short stacking energy: -64.214
Base-Backbone interact. energy: -0.253
local terms energy: -82.580370
where:
bonds (distance) C4'-P energy: -10.476
bonds (distance) P-C4' energy: -18.795
flat angles C4'-P-C4' energy: -18.516
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -20.762
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -211.799577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.799577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.023585 (E_RNA)
where:
Base-Base interactions energy: -136.831
where: short stacking energy: -54.424
Base-Backbone interact. energy: -0.205
local terms energy: -79.214931
where:
bonds (distance) C4'-P energy: -15.205
bonds (distance) P-C4' energy: -18.884
flat angles C4'-P-C4' energy: -18.435
flat angles P-C4'-P energy: -13.328
tors. eta vs tors. theta energy: -13.363
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.227 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -173.833344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.833344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.722422 (E_RNA)
where:
Base-Base interactions energy: -117.005
where: short stacking energy: -38.429
Base-Backbone interact. energy: 0.791
local terms energy: -62.071615
where:
bonds (distance) C4'-P energy: -16.921
bonds (distance) P-C4' energy: -9.221
flat angles C4'-P-C4' energy: -14.655
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: -10.093
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.563 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -190.929589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.929589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.357589 (E_RNA)
where:
Base-Base interactions energy: -124.378
where: short stacking energy: -45.010
Base-Backbone interact. energy: -0.258
local terms energy: -66.721521
where:
bonds (distance) C4'-P energy: -13.775
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -18.207
flat angles P-C4'-P energy: -10.871
tors. eta vs tors. theta energy: -4.697
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -178.822243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.822243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.099939 (E_RNA)
where:
Base-Base interactions energy: -110.169
where: short stacking energy: -36.534
Base-Backbone interact. energy: -0.503
local terms energy: -69.428790
where:
bonds (distance) C4'-P energy: -15.437
bonds (distance) P-C4' energy: -18.087
flat angles C4'-P-C4' energy: -18.421
flat angles P-C4'-P energy: -10.083
tors. eta vs tors. theta energy: -7.401
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -153.815624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.815624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.224330 (E_RNA)
where:
Base-Base interactions energy: -99.255
where: short stacking energy: -38.699
Base-Backbone interact. energy: -0.339
local terms energy: -58.630608
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -15.511
flat angles C4'-P-C4' energy: -9.133
flat angles P-C4'-P energy: -10.186
tors. eta vs tors. theta energy: -8.240
Dist. restrs. and SS energy: 4.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -130.510215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.510215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.114546 (E_RNA)
where:
Base-Base interactions energy: -86.557
where: short stacking energy: -35.404
Base-Backbone interact. energy: -0.061
local terms energy: -50.442467
where:
bonds (distance) C4'-P energy: -17.311
bonds (distance) P-C4' energy: -17.893
flat angles C4'-P-C4' energy: -4.888
flat angles P-C4'-P energy: -4.436
tors. eta vs tors. theta energy: -5.915
Dist. restrs. and SS energy: 5.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -233.106661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.106661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.438826 (E_RNA)
where:
Base-Base interactions energy: -159.757
where: short stacking energy: -71.620
Base-Backbone interact. energy: -0.369
local terms energy: -73.312101
where:
bonds (distance) C4'-P energy: -12.559
bonds (distance) P-C4' energy: -14.600
flat angles C4'-P-C4' energy: -17.601
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -16.662
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -223.768265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.768265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.856268 (E_RNA)
where:
Base-Base interactions energy: -149.538
where: short stacking energy: -67.507
Base-Backbone interact. energy: -0.186
local terms energy: -75.513892
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -17.844
flat angles C4'-P-C4' energy: -15.070
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -12.134
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -214.593306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.593306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.058751 (E_RNA)
where:
Base-Base interactions energy: -146.745
where: short stacking energy: -65.101
Base-Backbone interact. energy: -0.352
local terms energy: -70.010790
where:
bonds (distance) C4'-P energy: -17.609
bonds (distance) P-C4' energy: -12.102
flat angles C4'-P-C4' energy: -16.766
flat angles P-C4'-P energy: -9.450
tors. eta vs tors. theta energy: -14.083
Dist. restrs. and SS energy: 0.465 (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: 420
Temperature: 1.092857
Total energy: -182.666153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.666153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.110841 (E_RNA)
where:
Base-Base interactions energy: -121.059
where: short stacking energy: -43.722
Base-Backbone interact. energy: -0.545
local terms energy: -64.417129
where:
bonds (distance) C4'-P energy: -11.929
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -10.973
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -11.666
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -188.600598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.600598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.064977 (E_RNA)
where:
Base-Base interactions energy: -128.275
where: short stacking energy: -49.915
Base-Backbone interact. energy: 1.910
local terms energy: -63.016464
where:
bonds (distance) C4'-P energy: -10.846
bonds (distance) P-C4' energy: -17.134
flat angles C4'-P-C4' energy: -15.289
flat angles P-C4'-P energy: -8.199
tors. eta vs tors. theta energy: -11.548
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -178.054814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.054814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.154580 (E_RNA)
where:
Base-Base interactions energy: -119.719
where: short stacking energy: -47.522
Base-Backbone interact. energy: -0.293
local terms energy: -59.712998
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -11.135
flat angles C4'-P-C4' energy: -15.445
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -6.312
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -123.077064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.077064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.400875 (E_RNA)
where:
Base-Base interactions energy: -66.604
where: short stacking energy: -28.797
Base-Backbone interact. energy: -0.223
local terms energy: -62.573967
where:
bonds (distance) C4'-P energy: -17.145
bonds (distance) P-C4' energy: -18.507
flat angles C4'-P-C4' energy: -16.147
flat angles P-C4'-P energy: -3.157
tors. eta vs tors. theta energy: -7.618
Dist. restrs. and SS energy: 6.324 (S_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: 420
Temperature: 1.350000
Total energy: -76.730866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.730866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.054387 (E_RNA)
where:
Base-Base interactions energy: -41.053
where: short stacking energy: -27.493
Base-Backbone interact. energy: -0.121
local terms energy: -46.228866
where:
bonds (distance) C4'-P energy: -13.543
bonds (distance) P-C4' energy: -7.329
flat angles C4'-P-C4' energy: -13.800
flat angles P-C4'-P energy: -9.733
tors. eta vs tors. theta energy: -1.823
Dist. restrs. and SS energy: 10.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -250.268268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.268268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.286127 (E_RNA)
where:
Base-Base interactions energy: -166.260
where: short stacking energy: -77.006
Base-Backbone interact. energy: -0.360
local terms energy: -85.235301
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -15.993
flat angles P-C4'-P energy: -12.396
tors. eta vs tors. theta energy: -24.422
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -223.905427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.905427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.266241 (E_RNA)
where:
Base-Base interactions energy: -145.569
where: short stacking energy: -63.150
Base-Backbone interact. energy: -0.260
local terms energy: -78.788296
where:
bonds (distance) C4'-P energy: -14.720
bonds (distance) P-C4' energy: -14.328
flat angles C4'-P-C4' energy: -17.914
flat angles P-C4'-P energy: -12.511
tors. eta vs tors. theta energy: -19.316
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -224.636043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.636043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.867507 (E_RNA)
where:
Base-Base interactions energy: -153.630
where: short stacking energy: -63.461
Base-Backbone interact. energy: -0.337
local terms energy: -70.900998
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -11.280
flat angles C4'-P-C4' energy: -16.199
flat angles P-C4'-P energy: -9.736
tors. eta vs tors. theta energy: -17.394
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: 5
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -197.487807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.487807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.109327 (E_RNA)
where:
Base-Base interactions energy: -130.063
where: short stacking energy: -55.459
Base-Backbone interact. energy: -0.625
local terms energy: -67.421914
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -15.776
flat angles C4'-P-C4' energy: -8.315
flat angles P-C4'-P energy: -12.433
tors. eta vs tors. theta energy: -13.305
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -174.403316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.403316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.412328 (E_RNA)
where:
Base-Base interactions energy: -114.175
where: short stacking energy: -40.855
Base-Backbone interact. energy: 0.231
local terms energy: -64.701758
where:
bonds (distance) C4'-P energy: -18.062
bonds (distance) P-C4' energy: -15.775
flat angles C4'-P-C4' energy: -12.843
flat angles P-C4'-P energy: -9.923
tors. eta vs tors. theta energy: -8.099
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -177.849853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.849853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.337817 (E_RNA)
where:
Base-Base interactions energy: -120.218
where: short stacking energy: -45.428
Base-Backbone interact. energy: -0.227
local terms energy: -61.008524
where:
bonds (distance) C4'-P energy: -13.209
bonds (distance) P-C4' energy: -14.529
flat angles C4'-P-C4' energy: -13.764
flat angles P-C4'-P energy: -5.032
tors. eta vs tors. theta energy: -14.475
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -131.102287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.102287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.037108 (E_RNA)
where:
Base-Base interactions energy: -76.876
where: short stacking energy: -24.208
Base-Backbone interact. energy: -0.606
local terms energy: -60.554729
where:
bonds (distance) C4'-P energy: -18.988
bonds (distance) P-C4' energy: -17.083
flat angles C4'-P-C4' energy: -6.079
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -6.373
Dist. restrs. and SS energy: 6.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -66.954251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -66.954251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.966812 (E_RNA)
where:
Base-Base interactions energy: -38.382
where: short stacking energy: -17.406
Base-Backbone interact. energy: 2.044
local terms energy: -45.628962
where:
bonds (distance) C4'-P energy: -13.634
bonds (distance) P-C4' energy: -16.987
flat angles C4'-P-C4' energy: -15.947
flat angles P-C4'-P energy: -1.324
tors. eta vs tors. theta energy: 2.264
Dist. restrs. and SS energy: 15.013 (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: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -246.027726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.027726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.246215 (E_RNA)
where:
Base-Base interactions energy: -158.791
where: short stacking energy: -71.580
Base-Backbone interact. energy: -0.336
local terms energy: -87.119229
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -18.094
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -8.790
tors. eta vs tors. theta energy: -23.416
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: 2, replica: 2
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -219.721272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.721272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.962625 (E_RNA)
where:
Base-Base interactions energy: -144.538
where: short stacking energy: -61.075
Base-Backbone interact. energy: -0.268
local terms energy: -75.221323
where:
bonds (distance) C4'-P energy: -15.560
bonds (distance) P-C4' energy: -15.852
flat angles C4'-P-C4' energy: -13.328
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -18.036
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -227.125289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.125289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.542689 (E_RNA)
where:
Base-Base interactions energy: -152.745
where: short stacking energy: -60.715
Base-Backbone interact. energy: 0.983
local terms energy: -75.780894
where:
bonds (distance) C4'-P energy: -12.827
bonds (distance) P-C4' energy: -16.871
flat angles C4'-P-C4' energy: -15.562
flat angles P-C4'-P energy: -12.470
tors. eta vs tors. theta energy: -18.051
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -201.366681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.366681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.877665 (E_RNA)
where:
Base-Base interactions energy: -129.256
where: short stacking energy: -53.248
Base-Backbone interact. energy: -0.379
local terms energy: -72.242882
where:
bonds (distance) C4'-P energy: -15.270
bonds (distance) P-C4' energy: -15.914
flat angles C4'-P-C4' energy: -15.272
flat angles P-C4'-P energy: -12.081
tors. eta vs tors. theta energy: -13.706
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -201.291637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.291637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.486357 (E_RNA)
where:
Base-Base interactions energy: -132.695
where: short stacking energy: -49.749
Base-Backbone interact. energy: -0.138
local terms energy: -68.912257
where:
bonds (distance) C4'-P energy: -15.652
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -12.700
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -10.373
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -167.089480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.089480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.485718 (E_RNA)
where:
Base-Base interactions energy: -108.949
where: short stacking energy: -34.300
Base-Backbone interact. energy: -0.652
local terms energy: -58.885169
where:
bonds (distance) C4'-P energy: -12.990
bonds (distance) P-C4' energy: -16.919
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -10.499
tors. eta vs tors. theta energy: -3.110
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -154.950350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.950350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.281775 (E_RNA)
where:
Base-Base interactions energy: -113.315
where: short stacking energy: -35.095
Base-Backbone interact. energy: -0.302
local terms energy: -43.749278
where:
bonds (distance) C4'-P energy: -11.685
bonds (distance) P-C4' energy: -4.613
flat angles C4'-P-C4' energy: -8.370
flat angles P-C4'-P energy: -12.025
tors. eta vs tors. theta energy: -7.057
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -57.517038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.517038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -72.846730 (E_RNA)
where:
Base-Base interactions energy: -41.604
where: short stacking energy: -13.368
Base-Backbone interact. energy: 1.331
local terms energy: -33.650643
where:
bonds (distance) C4'-P energy: -14.568
bonds (distance) P-C4' energy: -11.828
flat angles C4'-P-C4' energy: -11.907
flat angles P-C4'-P energy: -0.926
tors. eta vs tors. theta energy: 5.578
Dist. restrs. and SS energy: 15.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -239.645551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.645551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.576530 (E_RNA)
where:
Base-Base interactions energy: -155.909
where: short stacking energy: -70.661
Base-Backbone interact. energy: -0.348
local terms energy: -84.319501
where:
bonds (distance) C4'-P energy: -15.623
bonds (distance) P-C4' energy: -18.831
flat angles C4'-P-C4' energy: -18.189
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -17.891
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -223.849308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.849308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.687375 (E_RNA)
where:
Base-Base interactions energy: -150.373
where: short stacking energy: -68.934
Base-Backbone interact. energy: -0.474
local terms energy: -73.840335
where:
bonds (distance) C4'-P energy: -11.234
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -14.508
flat angles P-C4'-P energy: -10.803
tors. eta vs tors. theta energy: -18.071
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -220.811470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.811470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.474767 (E_RNA)
where:
Base-Base interactions energy: -140.159
where: short stacking energy: -59.510
Base-Backbone interact. energy: -0.342
local terms energy: -81.951521
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -16.135
flat angles C4'-P-C4' energy: -16.668
flat angles P-C4'-P energy: -14.731
tors. eta vs tors. theta energy: -16.299
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -187.460526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.460526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.807665 (E_RNA)
where:
Base-Base interactions energy: -120.729
where: short stacking energy: -54.066
Base-Backbone interact. energy: -0.473
local terms energy: -68.605260
where:
bonds (distance) C4'-P energy: -14.500
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -14.565
flat angles P-C4'-P energy: -11.590
tors. eta vs tors. theta energy: -9.694
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -196.067362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.067362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.226363 (E_RNA)
where:
Base-Base interactions energy: -132.362
where: short stacking energy: -51.426
Base-Backbone interact. energy: 0.050
local terms energy: -64.914226
where:
bonds (distance) C4'-P energy: -13.867
bonds (distance) P-C4' energy: -14.055
flat angles C4'-P-C4' energy: -13.086
flat angles P-C4'-P energy: -14.161
tors. eta vs tors. theta energy: -9.745
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -173.510357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.510357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.977550 (E_RNA)
where:
Base-Base interactions energy: -101.787
where: short stacking energy: -46.162
Base-Backbone interact. energy: -0.333
local terms energy: -73.857895
where:
bonds (distance) C4'-P energy: -12.672
bonds (distance) P-C4' energy: -18.526
flat angles C4'-P-C4' energy: -15.782
flat angles P-C4'-P energy: -13.548
tors. eta vs tors. theta energy: -13.331
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -166.336473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.336473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.669946 (E_RNA)
where:
Base-Base interactions energy: -112.090
where: short stacking energy: -43.039
Base-Backbone interact. energy: -0.326
local terms energy: -57.319807
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -10.980
flat angles C4'-P-C4' energy: -15.139
flat angles P-C4'-P energy: -9.012
tors. eta vs tors. theta energy: -8.157
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -55.112362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -55.112362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -68.772035 (E_RNA)
where:
Base-Base interactions energy: -27.595
where: short stacking energy: -13.172
Base-Backbone interact. energy: 2.090
local terms energy: -43.385445
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -12.011
flat angles C4'-P-C4' energy: -12.489
flat angles P-C4'-P energy: -8.095
tors. eta vs tors. theta energy: 5.267
Dist. restrs. and SS energy: 13.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -244.850360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.850360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.884904 (E_RNA)
where:
Base-Base interactions energy: -162.328
where: short stacking energy: -73.780
Base-Backbone interact. energy: -0.378
local terms energy: -82.608236
where:
bonds (distance) C4'-P energy: -15.565
bonds (distance) P-C4' energy: -17.839
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -21.105
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -225.753063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.753063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.056411 (E_RNA)
where:
Base-Base interactions energy: -149.772
where: short stacking energy: -63.252
Base-Backbone interact. energy: 0.500
local terms energy: -77.779282
where:
bonds (distance) C4'-P energy: -14.618
bonds (distance) P-C4' energy: -17.589
flat angles C4'-P-C4' energy: -16.239
flat angles P-C4'-P energy: -9.770
tors. eta vs tors. theta energy: -19.563
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -222.614603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.614603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.126956 (E_RNA)
where:
Base-Base interactions energy: -149.269
where: short stacking energy: -63.731
Base-Backbone interact. energy: -0.327
local terms energy: -73.582964
where:
bonds (distance) C4'-P energy: -16.285
bonds (distance) P-C4' energy: -13.446
flat angles C4'-P-C4' energy: -19.657
flat angles P-C4'-P energy: -7.653
tors. eta vs tors. theta energy: -16.542
Dist. restrs. and SS energy: 0.512 (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: 8
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -210.660412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.660412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.301724 (E_RNA)
where:
Base-Base interactions energy: -137.521
where: short stacking energy: -56.839
Base-Backbone interact. energy: -0.147
local terms energy: -73.712256
where:
bonds (distance) C4'-P energy: -13.784
bonds (distance) P-C4' energy: -16.205
flat angles C4'-P-C4' energy: -14.428
flat angles P-C4'-P energy: -15.088
tors. eta vs tors. theta energy: -14.207
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -181.214191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.214191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.951397 (E_RNA)
where:
Base-Base interactions energy: -120.413
where: short stacking energy: -46.884
Base-Backbone interact. energy: -0.360
local terms energy: -62.177900
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -16.112
flat angles C4'-P-C4' energy: -12.261
flat angles P-C4'-P energy: -9.041
tors. eta vs tors. theta energy: -6.616
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -176.801929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.801929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.078977 (E_RNA)
where:
Base-Base interactions energy: -122.542
where: short stacking energy: -45.598
Base-Backbone interact. energy: -0.603
local terms energy: -55.934217
where:
bonds (distance) C4'-P energy: -10.941
bonds (distance) P-C4' energy: -13.051
flat angles C4'-P-C4' energy: -13.692
flat angles P-C4'-P energy: -6.898
tors. eta vs tors. theta energy: -11.353
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -170.175279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.175279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.276029 (E_RNA)
where:
Base-Base interactions energy: -114.693
where: short stacking energy: -41.111
Base-Backbone interact. energy: -0.153
local terms energy: -57.789651
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -9.587
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -6.811
tors. eta vs tors. theta energy: -10.062
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -75.961323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.961323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.623720 (E_RNA)
where:
Base-Base interactions energy: -37.865
where: short stacking energy: -13.230
Base-Backbone interact. energy: -0.636
local terms energy: -48.123440
where:
bonds (distance) C4'-P energy: -16.368
bonds (distance) P-C4' energy: -15.153
flat angles C4'-P-C4' energy: -11.082
flat angles P-C4'-P energy: -6.542
tors. eta vs tors. theta energy: 1.021
Dist. restrs. and SS energy: 10.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -249.497429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.497429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.578841 (E_RNA)
where:
Base-Base interactions energy: -170.545
where: short stacking energy: -69.471
Base-Backbone interact. energy: -0.359
local terms energy: -78.682926
where:
bonds (distance) C4'-P energy: -12.451
bonds (distance) P-C4' energy: -20.844
flat angles C4'-P-C4' energy: -12.739
flat angles P-C4'-P energy: -10.046
tors. eta vs tors. theta energy: -22.604
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -222.851601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.851601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.922708 (E_RNA)
where:
Base-Base interactions energy: -146.650
where: short stacking energy: -66.083
Base-Backbone interact. energy: -0.146
local terms energy: -77.218027
where:
bonds (distance) C4'-P energy: -18.119
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -12.859
flat angles P-C4'-P energy: -8.125
tors. eta vs tors. theta energy: -17.564
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -221.247311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.247311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.398808 (E_RNA)
where:
Base-Base interactions energy: -143.155
where: short stacking energy: -59.848
Base-Backbone interact. energy: -0.462
local terms energy: -77.781896
where:
bonds (distance) C4'-P energy: -16.608
bonds (distance) P-C4' energy: -20.427
flat angles C4'-P-C4' energy: -14.537
flat angles P-C4'-P energy: -9.494
tors. eta vs tors. theta energy: -16.718
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -191.767179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.767179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.252102 (E_RNA)
where:
Base-Base interactions energy: -134.479
where: short stacking energy: -50.784
Base-Backbone interact. energy: -0.275
local terms energy: -58.441511
where:
bonds (distance) C4'-P energy: -12.530
bonds (distance) P-C4' energy: -15.730
flat angles C4'-P-C4' energy: -10.261
flat angles P-C4'-P energy: -12.478
tors. eta vs tors. theta energy: -7.443
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -191.315756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.315756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.837433 (E_RNA)
where:
Base-Base interactions energy: -131.324
where: short stacking energy: -47.264
Base-Backbone interact. energy: -0.298
local terms energy: -60.214724
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -6.686
flat angles C4'-P-C4' energy: -13.473
flat angles P-C4'-P energy: -10.296
tors. eta vs tors. theta energy: -13.108
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: 1
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -180.426409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.426409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.295385 (E_RNA)
where:
Base-Base interactions energy: -120.009
where: short stacking energy: -47.833
Base-Backbone interact. energy: -0.927
local terms energy: -64.912707
where:
bonds (distance) C4'-P energy: -14.183
bonds (distance) P-C4' energy: -16.592
flat angles C4'-P-C4' energy: -13.118
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -9.556
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -160.204643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.204643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.744692 (E_RNA)
where:
Base-Base interactions energy: -105.480
where: short stacking energy: -40.761
Base-Backbone interact. energy: 0.136
local terms energy: -56.401240
where:
bonds (distance) C4'-P energy: -13.843
bonds (distance) P-C4' energy: -15.966
flat angles C4'-P-C4' energy: -12.233
flat angles P-C4'-P energy: -9.099
tors. eta vs tors. theta energy: -5.260
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -94.627231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.627231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.542096 (E_RNA)
where:
Base-Base interactions energy: -63.199
where: short stacking energy: -20.677
Base-Backbone interact. energy: -0.440
local terms energy: -41.902972
where:
bonds (distance) C4'-P energy: -11.007
bonds (distance) P-C4' energy: -13.782
flat angles C4'-P-C4' energy: -9.341
flat angles P-C4'-P energy: -8.923
tors. eta vs tors. theta energy: 1.150
Dist. restrs. and SS energy: 10.915 (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: 2
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -228.844922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.844922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.386397 (E_RNA)
where:
Base-Base interactions energy: -153.558
where: short stacking energy: -60.579
Base-Backbone interact. energy: -0.159
local terms energy: -76.193622
where:
bonds (distance) C4'-P energy: -14.104
bonds (distance) P-C4' energy: -19.168
flat angles C4'-P-C4' energy: -13.521
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: -15.475
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -238.112755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.112755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.801833 (E_RNA)
where:
Base-Base interactions energy: -158.077
where: short stacking energy: -64.977
Base-Backbone interact. energy: -0.277
local terms energy: -80.447204
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -15.411
flat angles C4'-P-C4' energy: -13.801
flat angles P-C4'-P energy: -11.674
tors. eta vs tors. theta energy: -22.545
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -217.906688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.906688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.167279 (E_RNA)
where:
Base-Base interactions energy: -139.184
where: short stacking energy: -57.562
Base-Backbone interact. energy: -0.048
local terms energy: -79.376519
where:
bonds (distance) C4'-P energy: -16.136
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -16.253
flat angles P-C4'-P energy: -11.267
tors. eta vs tors. theta energy: -17.613
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -216.878813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.878813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.888539 (E_RNA)
where:
Base-Base interactions energy: -151.552
where: short stacking energy: -63.046
Base-Backbone interact. energy: -0.485
local terms energy: -64.852366
where:
bonds (distance) C4'-P energy: -10.652
bonds (distance) P-C4' energy: -13.539
flat angles C4'-P-C4' energy: -14.639
flat angles P-C4'-P energy: -6.565
tors. eta vs tors. theta energy: -19.458
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: 5, replica: 1
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -194.528589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.528589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.528589 (E_RNA)
where:
Base-Base interactions energy: -132.117
where: short stacking energy: -47.791
Base-Backbone interact. energy: -1.324
local terms energy: -62.619679
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -17.418
flat angles C4'-P-C4' energy: -13.408
flat angles P-C4'-P energy: -6.283
tors. eta vs tors. theta energy: -11.549
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -197.507595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.507595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.650698 (E_RNA)
where:
Base-Base interactions energy: -125.631
where: short stacking energy: -48.312
Base-Backbone interact. energy: -0.157
local terms energy: -71.862933
where:
bonds (distance) C4'-P energy: -13.298
bonds (distance) P-C4' energy: -16.327
flat angles C4'-P-C4' energy: -15.576
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -14.336
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: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -148.015902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.015902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.601656 (E_RNA)
where:
Base-Base interactions energy: -91.101
where: short stacking energy: -30.842
Base-Backbone interact. energy: -0.714
local terms energy: -61.787233
where:
bonds (distance) C4'-P energy: -15.083
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -10.292
flat angles P-C4'-P energy: -10.840
tors. eta vs tors. theta energy: -7.475
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: 8, replica: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -117.368620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.368620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.949044 (E_RNA)
where:
Base-Base interactions energy: -80.358
where: short stacking energy: -34.426
Base-Backbone interact. energy: -0.846
local terms energy: -49.007126
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -2.275
flat angles P-C4'-P energy: -8.914
tors. eta vs tors. theta energy: -4.640
Dist. restrs. and SS energy: 12.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -230.964856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.964856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.293418 (E_RNA)
where:
Base-Base interactions energy: -153.104
where: short stacking energy: -57.602
Base-Backbone interact. energy: -0.118
local terms energy: -79.312466
where:
bonds (distance) C4'-P energy: -15.350
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -15.394
flat angles P-C4'-P energy: -13.584
tors. eta vs tors. theta energy: -16.095
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -239.374979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.374979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.783838 (E_RNA)
where:
Base-Base interactions energy: -154.925
where: short stacking energy: -72.247
Base-Backbone interact. energy: -0.370
local terms energy: -84.878656
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -15.619
flat angles P-C4'-P energy: -11.062
tors. eta vs tors. theta energy: -21.513
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -216.695463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.695463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.927813 (E_RNA)
where:
Base-Base interactions energy: -140.264
where: short stacking energy: -61.481
Base-Backbone interact. energy: -0.128
local terms energy: -76.714626
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -16.966
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -8.591
tors. eta vs tors. theta energy: -15.139
Dist. restrs. and SS energy: 0.232 (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: 1
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -210.572015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.788640 (E_RNA)
where:
Base-Base interactions energy: -141.762
where: short stacking energy: -54.768
Base-Backbone interact. energy: -0.868
local terms energy: -68.158775
where:
bonds (distance) C4'-P energy: -15.284
bonds (distance) P-C4' energy: -12.614
flat angles C4'-P-C4' energy: -13.356
flat angles P-C4'-P energy: -11.741
tors. eta vs tors. theta energy: -15.164
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -198.677708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.677708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.377310 (E_RNA)
where:
Base-Base interactions energy: -132.222
where: short stacking energy: -49.153
Base-Backbone interact. energy: -0.459
local terms energy: -66.696256
where:
bonds (distance) C4'-P energy: -15.131
bonds (distance) P-C4' energy: -13.642
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -11.207
tors. eta vs tors. theta energy: -10.530
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -188.705531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.705531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.043604 (E_RNA)
where:
Base-Base interactions energy: -123.504
where: short stacking energy: -43.018
Base-Backbone interact. energy: -0.617
local terms energy: -64.922662
where:
bonds (distance) C4'-P energy: -14.011
bonds (distance) P-C4' energy: -15.067
flat angles C4'-P-C4' energy: -14.138
flat angles P-C4'-P energy: -11.317
tors. eta vs tors. theta energy: -10.388
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -169.070529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.070529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.785103 (E_RNA)
where:
Base-Base interactions energy: -116.540
where: short stacking energy: -39.244
Base-Backbone interact. energy: -0.344
local terms energy: -54.900797
where:
bonds (distance) C4'-P energy: -6.448
bonds (distance) P-C4' energy: -13.288
flat angles C4'-P-C4' energy: -7.520
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -13.988
Dist. restrs. and SS energy: 2.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -110.193462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.193462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -116.440057 (E_RNA)
where:
Base-Base interactions energy: -61.465
where: short stacking energy: -24.301
Base-Backbone interact. energy: -0.250
local terms energy: -55.295040
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -9.758
flat angles P-C4'-P energy: -7.022
tors. eta vs tors. theta energy: -4.833
Dist. restrs. and SS energy: 6.247 (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: 7
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -243.473453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.473453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.486442 (E_RNA)
where:
Base-Base interactions energy: -156.313
where: short stacking energy: -69.735
Base-Backbone interact. energy: -0.331
local terms energy: -86.963811
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -17.097
flat angles P-C4'-P energy: -10.689
tors. eta vs tors. theta energy: -23.339
Dist. restrs. and SS energy: 0.013 (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: 2
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -215.011587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.011587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.236418 (E_RNA)
where:
Base-Base interactions energy: -141.264
where: short stacking energy: -57.960
Base-Backbone interact. energy: -0.114
local terms energy: -74.287908
where:
bonds (distance) C4'-P energy: -15.680
bonds (distance) P-C4' energy: -16.509
flat angles C4'-P-C4' energy: -17.452
flat angles P-C4'-P energy: -12.466
tors. eta vs tors. theta energy: -12.181
Dist. restrs. and SS energy: 0.225 (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: 1
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -204.351894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.351894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.702487 (E_RNA)
where:
Base-Base interactions energy: -129.948
where: short stacking energy: -49.135
Base-Backbone interact. energy: -0.356
local terms energy: -74.398397
where:
bonds (distance) C4'-P energy: -14.920
bonds (distance) P-C4' energy: -20.088
flat angles C4'-P-C4' energy: -18.726
flat angles P-C4'-P energy: -6.633
tors. eta vs tors. theta energy: -14.031
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -205.418028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.418028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.808193 (E_RNA)
where:
Base-Base interactions energy: -133.804
where: short stacking energy: -53.249
Base-Backbone interact. energy: -0.068
local terms energy: -71.936258
where:
bonds (distance) C4'-P energy: -17.366
bonds (distance) P-C4' energy: -14.256
flat angles C4'-P-C4' energy: -17.068
flat angles P-C4'-P energy: -9.234
tors. eta vs tors. theta energy: -14.012
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -198.177760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.177760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.128187 (E_RNA)
where:
Base-Base interactions energy: -139.521
where: short stacking energy: -61.359
Base-Backbone interact. energy: -0.360
local terms energy: -59.247162
where:
bonds (distance) C4'-P energy: -10.791
bonds (distance) P-C4' energy: -13.404
flat angles C4'-P-C4' energy: -11.513
flat angles P-C4'-P energy: -7.418
tors. eta vs tors. theta energy: -16.121
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -175.927202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.927202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.703726 (E_RNA)
where:
Base-Base interactions energy: -116.603
where: short stacking energy: -46.274
Base-Backbone interact. energy: -0.408
local terms energy: -64.653576
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -12.143
flat angles P-C4'-P energy: -6.271
tors. eta vs tors. theta energy: -9.506
Dist. restrs. and SS energy: 4.777 (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: 6
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -162.274525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.274525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.912305 (E_RNA)
where:
Base-Base interactions energy: -101.354
where: short stacking energy: -39.913
Base-Backbone interact. energy: -0.433
local terms energy: -67.327640
where:
bonds (distance) C4'-P energy: -12.773
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -9.121
tors. eta vs tors. theta energy: -9.913
Dist. restrs. and SS energy: 5.638 (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: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -150.820317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.820317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.976340 (E_RNA)
where:
Base-Base interactions energy: -102.858
where: short stacking energy: -40.346
Base-Backbone interact. energy: 1.067
local terms energy: -51.185713
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -12.318
flat angles C4'-P-C4' energy: -7.132
flat angles P-C4'-P energy: -8.751
tors. eta vs tors. theta energy: -9.193
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -250.172918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.172918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.296287 (E_RNA)
where:
Base-Base interactions energy: -172.784
where: short stacking energy: -78.453
Base-Backbone interact. energy: -0.308
local terms energy: -77.875974
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -14.653
flat angles C4'-P-C4' energy: -10.472
flat angles P-C4'-P energy: -15.579
tors. eta vs tors. theta energy: -22.982
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -224.583777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.583777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.928190 (E_RNA)
where:
Base-Base interactions energy: -146.141
where: short stacking energy: -64.677
Base-Backbone interact. energy: -0.191
local terms energy: -79.149343
where:
bonds (distance) C4'-P energy: -18.161
bonds (distance) P-C4' energy: -19.287
flat angles C4'-P-C4' energy: -14.738
flat angles P-C4'-P energy: -10.415
tors. eta vs tors. theta energy: -16.548
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -185.962459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.962459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.997647 (E_RNA)
where:
Base-Base interactions energy: -126.834
where: short stacking energy: -51.642
Base-Backbone interact. energy: -0.698
local terms energy: -58.553408
where:
bonds (distance) C4'-P energy: -12.024
bonds (distance) P-C4' energy: -12.371
flat angles C4'-P-C4' energy: -10.653
flat angles P-C4'-P energy: -10.853
tors. eta vs tors. theta energy: -12.652
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -207.571414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.571414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.885897 (E_RNA)
where:
Base-Base interactions energy: -136.940
where: short stacking energy: -61.482
Base-Backbone interact. energy: -0.101
local terms energy: -70.845054
where:
bonds (distance) C4'-P energy: -15.629
bonds (distance) P-C4' energy: -13.832
flat angles C4'-P-C4' energy: -18.007
flat angles P-C4'-P energy: -3.976
tors. eta vs tors. theta energy: -19.401
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: 5, replica: 8
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -192.332707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.332707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.942777 (E_RNA)
where:
Base-Base interactions energy: -123.462
where: short stacking energy: -43.641
Base-Backbone interact. energy: -0.303
local terms energy: -69.177846
where:
bonds (distance) C4'-P energy: -19.352
bonds (distance) P-C4' energy: -11.014
flat angles C4'-P-C4' energy: -13.993
flat angles P-C4'-P energy: -15.083
tors. eta vs tors. theta energy: -9.737
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -187.976380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.976380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.676524 (E_RNA)
where:
Base-Base interactions energy: -125.101
where: short stacking energy: -50.241
Base-Backbone interact. energy: -0.546
local terms energy: -66.250682
where:
bonds (distance) C4'-P energy: -8.875
bonds (distance) P-C4' energy: -16.275
flat angles C4'-P-C4' energy: -16.762
flat angles P-C4'-P energy: -11.888
tors. eta vs tors. theta energy: -12.451
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -160.367883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.367883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.036144 (E_RNA)
where:
Base-Base interactions energy: -103.257
where: short stacking energy: -42.361
Base-Backbone interact. energy: -0.214
local terms energy: -60.565128
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -13.254
flat angles C4'-P-C4' energy: -13.725
flat angles P-C4'-P energy: -8.072
tors. eta vs tors. theta energy: -9.626
Dist. restrs. and SS energy: 3.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -153.969264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.969264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.240121 (E_RNA)
where:
Base-Base interactions energy: -102.865
where: short stacking energy: -42.450
Base-Backbone interact. energy: -0.740
local terms energy: -54.051019
where:
bonds (distance) C4'-P energy: -9.189
bonds (distance) P-C4' energy: -11.871
flat angles C4'-P-C4' energy: -16.250
flat angles P-C4'-P energy: -8.480
tors. eta vs tors. theta energy: -8.261
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -250.286008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.286008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.486596 (E_RNA)
where:
Base-Base interactions energy: -167.294
where: short stacking energy: -76.776
Base-Backbone interact. energy: -0.493
local terms energy: -82.698776
where:
bonds (distance) C4'-P energy: -13.424
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -17.373
flat angles P-C4'-P energy: -12.418
tors. eta vs tors. theta energy: -22.057
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -224.879477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.879477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.879477 (E_RNA)
where:
Base-Base interactions energy: -142.709
where: short stacking energy: -58.151
Base-Backbone interact. energy: 0.578
local terms energy: -82.748851
where:
bonds (distance) C4'-P energy: -15.586
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -17.424
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -17.166
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -210.252191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.252191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.668532 (E_RNA)
where:
Base-Base interactions energy: -139.543
where: short stacking energy: -56.113
Base-Backbone interact. energy: -0.362
local terms energy: -70.763934
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -15.908
flat angles C4'-P-C4' energy: -15.314
flat angles P-C4'-P energy: -8.349
tors. eta vs tors. theta energy: -15.037
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -195.628614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.628614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.905172 (E_RNA)
where:
Base-Base interactions energy: -131.236
where: short stacking energy: -48.105
Base-Backbone interact. energy: -0.565
local terms energy: -64.104488
where:
bonds (distance) C4'-P energy: -11.917
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -14.483
flat angles P-C4'-P energy: -7.960
tors. eta vs tors. theta energy: -11.880
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: 5, replica: 8
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -194.610066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.610066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.113695 (E_RNA)
where:
Base-Base interactions energy: -121.584
where: short stacking energy: -55.427
Base-Backbone interact. energy: -0.082
local terms energy: -75.331858
where:
bonds (distance) C4'-P energy: -18.132
bonds (distance) P-C4' energy: -16.184
flat angles C4'-P-C4' energy: -17.076
flat angles P-C4'-P energy: -7.636
tors. eta vs tors. theta energy: -16.304
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -185.179573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.179573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.779106 (E_RNA)
where:
Base-Base interactions energy: -123.476
where: short stacking energy: -45.981
Base-Backbone interact. energy: 1.374
local terms energy: -63.903703
where:
bonds (distance) C4'-P energy: -13.859
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -9.586
flat angles P-C4'-P energy: -11.806
tors. eta vs tors. theta energy: -12.402
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -162.533573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.533573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.856003 (E_RNA)
where:
Base-Base interactions energy: -110.595
where: short stacking energy: -46.564
Base-Backbone interact. energy: -0.714
local terms energy: -52.547324
where:
bonds (distance) C4'-P energy: -14.870
bonds (distance) P-C4' energy: -10.265
flat angles C4'-P-C4' energy: -8.156
flat angles P-C4'-P energy: -10.423
tors. eta vs tors. theta energy: -8.833
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -145.769079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.769079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.570846 (E_RNA)
where:
Base-Base interactions energy: -97.644
where: short stacking energy: -40.290
Base-Backbone interact. energy: -0.173
local terms energy: -53.753730
where:
bonds (distance) C4'-P energy: -15.189
bonds (distance) P-C4' energy: -10.838
flat angles C4'-P-C4' energy: -14.046
flat angles P-C4'-P energy: -8.914
tors. eta vs tors. theta energy: -4.768
Dist. restrs. and SS energy: 5.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -237.496930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.496930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.310854 (E_RNA)
where:
Base-Base interactions energy: -157.467
where: short stacking energy: -73.242
Base-Backbone interact. energy: -0.283
local terms energy: -81.017316
where:
bonds (distance) C4'-P energy: -13.746
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -15.608
flat angles P-C4'-P energy: -13.028
tors. eta vs tors. theta energy: -21.935
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -212.099319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.099319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.290631 (E_RNA)
where:
Base-Base interactions energy: -133.509
where: short stacking energy: -52.820
Base-Backbone interact. energy: 0.371
local terms energy: -79.153007
where:
bonds (distance) C4'-P energy: -14.520
bonds (distance) P-C4' energy: -17.819
flat angles C4'-P-C4' energy: -16.330
flat angles P-C4'-P energy: -11.898
tors. eta vs tors. theta energy: -18.586
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -220.564718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.564718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.633354 (E_RNA)
where:
Base-Base interactions energy: -149.383
where: short stacking energy: -65.225
Base-Backbone interact. energy: 0.374
local terms energy: -71.623858
where:
bonds (distance) C4'-P energy: -19.427
bonds (distance) P-C4' energy: -17.064
flat angles C4'-P-C4' energy: -12.790
flat angles P-C4'-P energy: -10.861
tors. eta vs tors. theta energy: -11.483
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -211.478610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.478610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.912447 (E_RNA)
where:
Base-Base interactions energy: -137.238
where: short stacking energy: -51.552
Base-Backbone interact. energy: -0.125
local terms energy: -74.548766
where:
bonds (distance) C4'-P energy: -14.595
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -19.175
flat angles P-C4'-P energy: -4.987
tors. eta vs tors. theta energy: -14.918
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: 431
Temperature: 1.157143
Total energy: -187.328807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.328807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.702010 (E_RNA)
where:
Base-Base interactions energy: -135.031
where: short stacking energy: -52.200
Base-Backbone interact. energy: 1.079
local terms energy: -53.750298
where:
bonds (distance) C4'-P energy: -13.883
bonds (distance) P-C4' energy: -10.515
flat angles C4'-P-C4' energy: -7.010
flat angles P-C4'-P energy: -12.130
tors. eta vs tors. theta energy: -10.212
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -192.557282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.557282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.010482 (E_RNA)
where:
Base-Base interactions energy: -128.570
where: short stacking energy: -50.476
Base-Backbone interact. energy: -0.585
local terms energy: -63.855306
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -14.513
flat angles C4'-P-C4' energy: -13.830
flat angles P-C4'-P energy: -5.528
tors. eta vs tors. theta energy: -14.361
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: 7, replica: 3
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -159.606948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.606948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.435874 (E_RNA)
where:
Base-Base interactions energy: -108.343
where: short stacking energy: -37.371
Base-Backbone interact. energy: -0.195
local terms energy: -52.311228
where:
bonds (distance) C4'-P energy: -14.458
bonds (distance) P-C4' energy: -13.012
flat angles C4'-P-C4' energy: -11.167
flat angles P-C4'-P energy: -7.531
tors. eta vs tors. theta energy: -6.142
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -145.185651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.185651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.565743 (E_RNA)
where:
Base-Base interactions energy: -102.709
where: short stacking energy: -31.087
Base-Backbone interact. energy: -0.186
local terms energy: -45.155637
where:
bonds (distance) C4'-P energy: -11.934
bonds (distance) P-C4' energy: -13.054
flat angles C4'-P-C4' energy: -8.870
flat angles P-C4'-P energy: -2.672
tors. eta vs tors. theta energy: -8.626
Dist. restrs. and SS energy: 2.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -240.978057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.978057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.140442 (E_RNA)
where:
Base-Base interactions energy: -158.642
where: short stacking energy: -62.506
Base-Backbone interact. energy: -0.214
local terms energy: -82.285148
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -15.945
flat angles C4'-P-C4' energy: -16.566
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -20.691
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: 5
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -228.570074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.570074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.625913 (E_RNA)
where:
Base-Base interactions energy: -154.188
where: short stacking energy: -67.481
Base-Backbone interact. energy: -0.061
local terms energy: -74.376784
where:
bonds (distance) C4'-P energy: -12.997
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -13.035
flat angles P-C4'-P energy: -8.017
tors. eta vs tors. theta energy: -21.184
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -225.112442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.112442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.241479 (E_RNA)
where:
Base-Base interactions energy: -146.852
where: short stacking energy: -62.152
Base-Backbone interact. energy: -0.281
local terms energy: -78.108598
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -15.278
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -13.449
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -210.305893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.305893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.962417 (E_RNA)
where:
Base-Base interactions energy: -136.616
where: short stacking energy: -59.841
Base-Backbone interact. energy: -0.266
local terms energy: -74.080768
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -15.511
flat angles P-C4'-P energy: -15.657
tors. eta vs tors. theta energy: -13.674
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: 5, replica: 4
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -198.715819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.715819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.907177 (E_RNA)
where:
Base-Base interactions energy: -123.356
where: short stacking energy: -47.823
Base-Backbone interact. energy: -0.440
local terms energy: -75.111180
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -20.591
flat angles C4'-P-C4' energy: -18.040
flat angles P-C4'-P energy: -11.658
tors. eta vs tors. theta energy: -8.645
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -180.690030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.690030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.157996 (E_RNA)
where:
Base-Base interactions energy: -120.249
where: short stacking energy: -54.726
Base-Backbone interact. energy: -0.127
local terms energy: -61.782761
where:
bonds (distance) C4'-P energy: -17.271
bonds (distance) P-C4' energy: -13.533
flat angles C4'-P-C4' energy: -10.380
flat angles P-C4'-P energy: -9.283
tors. eta vs tors. theta energy: -11.316
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -187.207828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.207828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.803317 (E_RNA)
where:
Base-Base interactions energy: -126.502
where: short stacking energy: -49.476
Base-Backbone interact. energy: -0.011
local terms energy: -62.543817
where:
bonds (distance) C4'-P energy: -11.920
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -11.641
flat angles P-C4'-P energy: -3.454
tors. eta vs tors. theta energy: -17.113
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -137.197541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.197541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.644803 (E_RNA)
where:
Base-Base interactions energy: -92.209
where: short stacking energy: -30.722
Base-Backbone interact. energy: -0.254
local terms energy: -49.217310
where:
bonds (distance) C4'-P energy: -10.267
bonds (distance) P-C4' energy: -18.503
flat angles C4'-P-C4' energy: -4.060
flat angles P-C4'-P energy: -10.502
tors. eta vs tors. theta energy: -5.886
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -244.065595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.600656 (E_RNA)
where:
Base-Base interactions energy: -169.009
where: short stacking energy: -78.276
Base-Backbone interact. energy: -0.167
local terms energy: -75.425600
where:
bonds (distance) C4'-P energy: -13.370
bonds (distance) P-C4' energy: -15.183
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -9.500
tors. eta vs tors. theta energy: -22.293
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -205.063706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.063706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.391133 (E_RNA)
where:
Base-Base interactions energy: -128.888
where: short stacking energy: -48.847
Base-Backbone interact. energy: -0.462
local terms energy: -76.041436
where:
bonds (distance) C4'-P energy: -12.721
bonds (distance) P-C4' energy: -16.376
flat angles C4'-P-C4' energy: -18.936
flat angles P-C4'-P energy: -13.027
tors. eta vs tors. theta energy: -14.981
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: 5
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -219.513768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.513768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.743033 (E_RNA)
where:
Base-Base interactions energy: -145.974
where: short stacking energy: -62.927
Base-Backbone interact. energy: -0.652
local terms energy: -74.116834
where:
bonds (distance) C4'-P energy: -18.003
bonds (distance) P-C4' energy: -17.215
flat angles C4'-P-C4' energy: -10.331
flat angles P-C4'-P energy: -12.118
tors. eta vs tors. theta energy: -16.450
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -197.906492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.906492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.246198 (E_RNA)
where:
Base-Base interactions energy: -131.854
where: short stacking energy: -49.311
Base-Backbone interact. energy: -0.429
local terms energy: -65.963787
where:
bonds (distance) C4'-P energy: -12.252
bonds (distance) P-C4' energy: -19.820
flat angles C4'-P-C4' energy: -15.602
flat angles P-C4'-P energy: -10.304
tors. eta vs tors. theta energy: -7.987
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -196.618473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.618473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.783895 (E_RNA)
where:
Base-Base interactions energy: -126.501
where: short stacking energy: -47.581
Base-Backbone interact. energy: -0.203
local terms energy: -70.430033
where:
bonds (distance) C4'-P energy: -11.558
bonds (distance) P-C4' energy: -10.699
flat angles C4'-P-C4' energy: -19.792
flat angles P-C4'-P energy: -11.387
tors. eta vs tors. theta energy: -16.994
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -172.286527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.286527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.576284 (E_RNA)
where:
Base-Base interactions energy: -117.572
where: short stacking energy: -41.579
Base-Backbone interact. energy: -0.319
local terms energy: -56.685084
where:
bonds (distance) C4'-P energy: -15.573
bonds (distance) P-C4' energy: -17.518
flat angles C4'-P-C4' energy: -8.617
flat angles P-C4'-P energy: -3.400
tors. eta vs tors. theta energy: -11.577
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.285714
Total energy: -159.465069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.465069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.314003 (E_RNA)
where:
Base-Base interactions energy: -96.213
where: short stacking energy: -41.404
Base-Backbone interact. energy: 0.876
local terms energy: -66.977930
where:
bonds (distance) C4'-P energy: -15.319
bonds (distance) P-C4' energy: -14.494
flat angles C4'-P-C4' energy: -14.536
flat angles P-C4'-P energy: -8.892
tors. eta vs tors. theta energy: -13.736
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -123.239962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.008889 (E_RNA)
where:
Base-Base interactions energy: -72.232
where: short stacking energy: -22.957
Base-Backbone interact. energy: -0.748
local terms energy: -56.028564
where:
bonds (distance) C4'-P energy: -15.101
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -12.737
flat angles P-C4'-P energy: -6.937
tors. eta vs tors. theta energy: -4.962
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -243.301962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.301962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.604282 (E_RNA)
where:
Base-Base interactions energy: -162.278
where: short stacking energy: -75.876
Base-Backbone interact. energy: -0.887
local terms energy: -80.838634
where:
bonds (distance) C4'-P energy: -14.207
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -16.200
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -20.433
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -219.791140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.791140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.079393 (E_RNA)
where:
Base-Base interactions energy: -142.620
where: short stacking energy: -57.009
Base-Backbone interact. energy: -0.599
local terms energy: -76.860597
where:
bonds (distance) C4'-P energy: -16.644
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -14.173
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -14.251
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: 4
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -197.180769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.180769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.184617 (E_RNA)
where:
Base-Base interactions energy: -136.781
where: short stacking energy: -51.106
Base-Backbone interact. energy: -0.393
local terms energy: -62.076149
where:
bonds (distance) C4'-P energy: -15.733
bonds (distance) P-C4' energy: -7.884
flat angles C4'-P-C4' energy: -15.683
flat angles P-C4'-P energy: -9.770
tors. eta vs tors. theta energy: -13.005
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -202.245119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.245119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.310865 (E_RNA)
where:
Base-Base interactions energy: -136.871
where: short stacking energy: -53.240
Base-Backbone interact. energy: -0.250
local terms energy: -66.190773
where:
bonds (distance) C4'-P energy: -11.387
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -13.140
flat angles P-C4'-P energy: -12.454
tors. eta vs tors. theta energy: -12.889
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: 8
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -200.476904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.476904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.008042 (E_RNA)
where:
Base-Base interactions energy: -126.849
where: short stacking energy: -53.963
Base-Backbone interact. energy: -0.145
local terms energy: -75.488132
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -15.661
flat angles C4'-P-C4' energy: -17.151
flat angles P-C4'-P energy: -16.005
tors. eta vs tors. theta energy: -13.376
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -182.228420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.228420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.820619 (E_RNA)
where:
Base-Base interactions energy: -123.915
where: short stacking energy: -47.356
Base-Backbone interact. energy: -0.320
local terms energy: -58.585972
where:
bonds (distance) C4'-P energy: -13.568
bonds (distance) P-C4' energy: -13.089
flat angles C4'-P-C4' energy: -10.610
flat angles P-C4'-P energy: -10.817
tors. eta vs tors. theta energy: -10.501
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -158.238346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.599926 (E_RNA)
where:
Base-Base interactions energy: -110.422
where: short stacking energy: -48.571
Base-Backbone interact. energy: -0.044
local terms energy: -53.133892
where:
bonds (distance) C4'-P energy: -4.188
bonds (distance) P-C4' energy: -12.277
flat angles C4'-P-C4' energy: -14.984
flat angles P-C4'-P energy: -8.760
tors. eta vs tors. theta energy: -12.925
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -113.416130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.416130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.775663 (E_RNA)
where:
Base-Base interactions energy: -75.705
where: short stacking energy: -27.758
Base-Backbone interact. energy: -1.107
local terms energy: -41.148132
where:
bonds (distance) C4'-P energy: -10.821
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -7.856
flat angles P-C4'-P energy: -3.577
tors. eta vs tors. theta energy: -2.588
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -237.701720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.701720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.885486 (E_RNA)
where:
Base-Base interactions energy: -155.721
where: short stacking energy: -71.717
Base-Backbone interact. energy: -0.312
local terms energy: -82.676658
where:
bonds (distance) C4'-P energy: -16.404
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -16.217
flat angles P-C4'-P energy: -13.633
tors. eta vs tors. theta energy: -18.930
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -209.440405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.440405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.596052 (E_RNA)
where:
Base-Base interactions energy: -142.442
where: short stacking energy: -48.292
Base-Backbone interact. energy: -0.305
local terms energy: -66.849557
where:
bonds (distance) C4'-P energy: -14.373
bonds (distance) P-C4' energy: -16.409
flat angles C4'-P-C4' energy: -11.666
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: -12.269
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: 435
Temperature: 1.028571
Total energy: -212.973732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.973732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.063597 (E_RNA)
where:
Base-Base interactions energy: -139.052
where: short stacking energy: -57.512
Base-Backbone interact. energy: -0.456
local terms energy: -73.555291
where:
bonds (distance) C4'-P energy: -14.343
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -15.915
flat angles P-C4'-P energy: -7.379
tors. eta vs tors. theta energy: -15.070
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: 5
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -207.066446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.066446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.547318 (E_RNA)
where:
Base-Base interactions energy: -141.441
where: short stacking energy: -63.104
Base-Backbone interact. energy: -0.473
local terms energy: -65.632661
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -14.362
flat angles C4'-P-C4' energy: -15.146
flat angles P-C4'-P energy: -10.839
tors. eta vs tors. theta energy: -11.577
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -180.838363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.838363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.174492 (E_RNA)
where:
Base-Base interactions energy: -114.395
where: short stacking energy: -41.866
Base-Backbone interact. energy: -0.235
local terms energy: -66.544519
where:
bonds (distance) C4'-P energy: -11.727
bonds (distance) P-C4' energy: -14.017
flat angles C4'-P-C4' energy: -15.113
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -13.112
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: 6
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -159.519028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.519028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.911800 (E_RNA)
where:
Base-Base interactions energy: -105.310
where: short stacking energy: -47.732
Base-Backbone interact. energy: -0.126
local terms energy: -58.005780
where:
bonds (distance) C4'-P energy: -15.204
bonds (distance) P-C4' energy: -17.903
flat angles C4'-P-C4' energy: -3.428
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: -11.497
Dist. restrs. and SS energy: 3.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -173.427348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.427348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.749933 (E_RNA)
where:
Base-Base interactions energy: -117.278
where: short stacking energy: -40.166
Base-Backbone interact. energy: -0.341
local terms energy: -57.131052
where:
bonds (distance) C4'-P energy: -16.214
bonds (distance) P-C4' energy: -9.058
flat angles C4'-P-C4' energy: -12.927
flat angles P-C4'-P energy: -12.603
tors. eta vs tors. theta energy: -6.329
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: 8, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -135.702756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.702756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.103738 (E_RNA)
where:
Base-Base interactions energy: -92.027
where: short stacking energy: -34.445
Base-Backbone interact. energy: 2.546
local terms energy: -48.622522
where:
bonds (distance) C4'-P energy: -16.118
bonds (distance) P-C4' energy: -8.839
flat angles C4'-P-C4' energy: -9.449
flat angles P-C4'-P energy: -3.091
tors. eta vs tors. theta energy: -11.125
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -238.818154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.818154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.228629 (E_RNA)
where:
Base-Base interactions energy: -158.089
where: short stacking energy: -74.254
Base-Backbone interact. energy: -0.337
local terms energy: -84.057704
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -16.620
flat angles C4'-P-C4' energy: -17.839
flat angles P-C4'-P energy: -9.922
tors. eta vs tors. theta energy: -21.236
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.256 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -232.453032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.453032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.198037 (E_RNA)
where:
Base-Base interactions energy: -153.613
where: short stacking energy: -69.328
Base-Backbone interact. energy: 0.435
local terms energy: -80.020646
where:
bonds (distance) C4'-P energy: -17.755
bonds (distance) P-C4' energy: -16.320
flat angles C4'-P-C4' energy: -18.934
flat angles P-C4'-P energy: -13.328
tors. eta vs tors. theta energy: -13.685
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -224.014766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.014766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.263854 (E_RNA)
where:
Base-Base interactions energy: -138.832
where: short stacking energy: -59.453
Base-Backbone interact. energy: -0.356
local terms energy: -85.075258
where:
bonds (distance) C4'-P energy: -15.450
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -17.652
flat angles P-C4'-P energy: -12.647
tors. eta vs tors. theta energy: -19.872
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -215.042227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.042227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.236558 (E_RNA)
where:
Base-Base interactions energy: -144.475
where: short stacking energy: -64.133
Base-Backbone interact. energy: 2.118
local terms energy: -72.879806
where:
bonds (distance) C4'-P energy: -11.614
bonds (distance) P-C4' energy: -20.880
flat angles C4'-P-C4' energy: -14.305
flat angles P-C4'-P energy: -8.993
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -169.579097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.579097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.772991 (E_RNA)
where:
Base-Base interactions energy: -102.582
where: short stacking energy: -39.953
Base-Backbone interact. energy: -0.163
local terms energy: -71.782399
where:
bonds (distance) C4'-P energy: -13.706
bonds (distance) P-C4' energy: -16.713
flat angles C4'-P-C4' energy: -14.951
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -11.698
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -176.240473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.240473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.529416 (E_RNA)
where:
Base-Base interactions energy: -113.473
where: short stacking energy: -41.216
Base-Backbone interact. energy: -0.202
local terms energy: -63.308173
where:
bonds (distance) C4'-P energy: -14.770
bonds (distance) P-C4' energy: -17.766
flat angles C4'-P-C4' energy: -12.461
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -7.403
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -180.113141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.113141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.968466 (E_RNA)
where:
Base-Base interactions energy: -118.901
where: short stacking energy: -44.113
Base-Backbone interact. energy: -0.092
local terms energy: -61.974766
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -14.384
flat angles C4'-P-C4' energy: -13.208
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -6.480
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -124.114522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.114522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.669199 (E_RNA)
where:
Base-Base interactions energy: -73.970
where: short stacking energy: -30.416
Base-Backbone interact. energy: -0.509
local terms energy: -58.395697
where:
bonds (distance) C4'-P energy: -16.405
bonds (distance) P-C4' energy: -18.337
flat angles C4'-P-C4' energy: -14.842
flat angles P-C4'-P energy: -3.288
tors. eta vs tors. theta energy: -5.524
Dist. restrs. and SS energy: 7.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -247.360258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.360258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.421955 (E_RNA)
where:
Base-Base interactions energy: -168.355
where: short stacking energy: -75.622
Base-Backbone interact. energy: 0.571
local terms energy: -82.730689
where:
bonds (distance) C4'-P energy: -12.369
bonds (distance) P-C4' energy: -17.493
flat angles C4'-P-C4' energy: -14.023
flat angles P-C4'-P energy: -12.310
tors. eta vs tors. theta energy: -26.536
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -232.861143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.861143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.132886 (E_RNA)
where:
Base-Base interactions energy: -154.278
where: short stacking energy: -68.411
Base-Backbone interact. energy: -0.460
local terms energy: -78.394929
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -17.828
flat angles C4'-P-C4' energy: -18.827
flat angles P-C4'-P energy: -10.655
tors. eta vs tors. theta energy: -15.818
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -224.201764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.201764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.374247 (E_RNA)
where:
Base-Base interactions energy: -144.117
where: short stacking energy: -59.902
Base-Backbone interact. energy: -0.509
local terms energy: -79.748983
where:
bonds (distance) C4'-P energy: -15.353
bonds (distance) P-C4' energy: -16.564
flat angles C4'-P-C4' energy: -19.775
flat angles P-C4'-P energy: -8.651
tors. eta vs tors. theta energy: -19.407
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: 5
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -216.640735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.640735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.712712 (E_RNA)
where:
Base-Base interactions energy: -140.876
where: short stacking energy: -56.189
Base-Backbone interact. energy: -0.714
local terms energy: -75.123343
where:
bonds (distance) C4'-P energy: -17.188
bonds (distance) P-C4' energy: -17.480
flat angles C4'-P-C4' energy: -17.723
flat angles P-C4'-P energy: -8.676
tors. eta vs tors. theta energy: -14.058
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: 5, replica: 6
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -176.575771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.575771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.981749 (E_RNA)
where:
Base-Base interactions energy: -120.218
where: short stacking energy: -46.524
Base-Backbone interact. energy: -0.063
local terms energy: -62.680855
where:
bonds (distance) C4'-P energy: -13.482
bonds (distance) P-C4' energy: -13.374
flat angles C4'-P-C4' energy: -19.942
flat angles P-C4'-P energy: -9.121
tors. eta vs tors. theta energy: -6.762
Dist. restrs. and SS energy: 5.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -179.039392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.039392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.324965 (E_RNA)
where:
Base-Base interactions energy: -114.721
where: short stacking energy: -41.261
Base-Backbone interact. energy: -0.606
local terms energy: -64.847612
where:
bonds (distance) C4'-P energy: -13.907
bonds (distance) P-C4' energy: -17.075
flat angles C4'-P-C4' energy: -15.814
flat angles P-C4'-P energy: -9.269
tors. eta vs tors. theta energy: -8.783
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -180.451831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.451831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.706417 (E_RNA)
where:
Base-Base interactions energy: -120.751
where: short stacking energy: -44.720
Base-Backbone interact. energy: -0.270
local terms energy: -59.685326
where:
bonds (distance) C4'-P energy: -11.779
bonds (distance) P-C4' energy: -16.805
flat angles C4'-P-C4' energy: -9.370
flat angles P-C4'-P energy: -8.972
tors. eta vs tors. theta energy: -12.759
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: 8, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -128.507389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.507389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.193394 (E_RNA)
where:
Base-Base interactions energy: -80.488
where: short stacking energy: -33.704
Base-Backbone interact. energy: 0.343
local terms energy: -52.048643
where:
bonds (distance) C4'-P energy: -12.029
bonds (distance) P-C4' energy: -13.217
flat angles C4'-P-C4' energy: -9.983
flat angles P-C4'-P energy: -11.541
tors. eta vs tors. theta energy: -5.279
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: 1, replica: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -243.271199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.271199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.678220 (E_RNA)
where:
Base-Base interactions energy: -168.626
where: short stacking energy: -78.132
Base-Backbone interact. energy: -0.004
local terms energy: -79.474727
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -12.899
flat angles C4'-P-C4' energy: -18.395
flat angles P-C4'-P energy: -10.019
tors. eta vs tors. theta energy: -22.322
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.427 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -234.494124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.494124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.523338 (E_RNA)
where:
Base-Base interactions energy: -152.944
where: short stacking energy: -64.053
Base-Backbone interact. energy: -0.892
local terms energy: -80.686955
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -16.736
flat angles C4'-P-C4' energy: -18.685
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -14.095
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -231.761758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.761758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.860577 (E_RNA)
where:
Base-Base interactions energy: -152.495
where: short stacking energy: -65.172
Base-Backbone interact. energy: 1.664
local terms energy: -81.029106
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -16.924
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -17.961
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: 5
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -207.199791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.199791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.303284 (E_RNA)
where:
Base-Base interactions energy: -139.410
where: short stacking energy: -53.867
Base-Backbone interact. energy: -0.590
local terms energy: -67.303122
where:
bonds (distance) C4'-P energy: -10.173
bonds (distance) P-C4' energy: -16.091
flat angles C4'-P-C4' energy: -12.884
flat angles P-C4'-P energy: -14.730
tors. eta vs tors. theta energy: -13.425
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -177.351318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.351318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.381268 (E_RNA)
where:
Base-Base interactions energy: -110.777
where: short stacking energy: -49.186
Base-Backbone interact. energy: -0.397
local terms energy: -67.777287
where:
bonds (distance) C4'-P energy: -16.971
bonds (distance) P-C4' energy: -15.323
flat angles C4'-P-C4' energy: -13.795
flat angles P-C4'-P energy: -10.418
tors. eta vs tors. theta energy: -11.270
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -165.349877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.349877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.001791 (E_RNA)
where:
Base-Base interactions energy: -113.287
where: short stacking energy: -44.176
Base-Backbone interact. energy: -0.153
local terms energy: -57.561591
where:
bonds (distance) C4'-P energy: -10.781
bonds (distance) P-C4' energy: -13.899
flat angles C4'-P-C4' energy: -7.444
flat angles P-C4'-P energy: -12.552
tors. eta vs tors. theta energy: -12.886
Dist. restrs. and SS energy: 5.652 (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: 8
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -179.115178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.115178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.520043 (E_RNA)
where:
Base-Base interactions energy: -108.777
where: short stacking energy: -44.034
Base-Backbone interact. energy: -0.186
local terms energy: -73.557453
where:
bonds (distance) C4'-P energy: -15.614
bonds (distance) P-C4' energy: -17.553
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -7.300
tors. eta vs tors. theta energy: -16.187
Dist. restrs. and SS energy: 3.405 (S_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: 438
Temperature: 1.350000
Total energy: -107.168154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.168154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.345252 (E_RNA)
where:
Base-Base interactions energy: -69.772
where: short stacking energy: -19.476
Base-Backbone interact. energy: -1.058
local terms energy: -47.557087
where:
bonds (distance) C4'-P energy: -17.725
bonds (distance) P-C4' energy: -16.687
flat angles C4'-P-C4' energy: -11.479
flat angles P-C4'-P energy: -0.600
tors. eta vs tors. theta energy: -1.065
Dist. restrs. and SS energy: 11.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -254.009168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.009168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.618328 (E_RNA)
where:
Base-Base interactions energy: -172.525
where: short stacking energy: -81.821
Base-Backbone interact. energy: -0.092
local terms energy: -86.292893
where:
bonds (distance) C4'-P energy: -15.605
bonds (distance) P-C4' energy: -16.689
flat angles C4'-P-C4' energy: -17.632
flat angles P-C4'-P energy: -10.383
tors. eta vs tors. theta energy: -25.983
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.292 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -225.850819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.850819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.400062 (E_RNA)
where:
Base-Base interactions energy: -147.521
where: short stacking energy: -67.068
Base-Backbone interact. energy: -0.411
local terms energy: -78.468028
where:
bonds (distance) C4'-P energy: -16.927
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -16.614
flat angles P-C4'-P energy: -11.242
tors. eta vs tors. theta energy: -16.445
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -227.426724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.426724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.903677 (E_RNA)
where:
Base-Base interactions energy: -154.351
where: short stacking energy: -64.473
Base-Backbone interact. energy: -0.726
local terms energy: -72.826421
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -12.778
flat angles C4'-P-C4' energy: -13.936
flat angles P-C4'-P energy: -13.688
tors. eta vs tors. theta energy: -16.314
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -224.452678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.452678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.469239 (E_RNA)
where:
Base-Base interactions energy: -146.959
where: short stacking energy: -59.984
Base-Backbone interact. energy: -0.651
local terms energy: -76.859095
where:
bonds (distance) C4'-P energy: -15.295
bonds (distance) P-C4' energy: -14.864
flat angles C4'-P-C4' energy: -18.509
flat angles P-C4'-P energy: -12.080
tors. eta vs tors. theta energy: -16.112
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -174.430995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.430995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.003422 (E_RNA)
where:
Base-Base interactions energy: -119.822
where: short stacking energy: -49.949
Base-Backbone interact. energy: -0.353
local terms energy: -57.090400
where:
bonds (distance) C4'-P energy: -14.064
bonds (distance) P-C4' energy: -11.850
flat angles C4'-P-C4' energy: -14.903
flat angles P-C4'-P energy: -5.433
tors. eta vs tors. theta energy: -10.840
Dist. restrs. and SS energy: 2.572 (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: 8
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -178.642599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.642599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.266201 (E_RNA)
where:
Base-Base interactions energy: -124.106
where: short stacking energy: -46.909
Base-Backbone interact. energy: -0.329
local terms energy: -55.852434
where:
bonds (distance) C4'-P energy: -18.059
bonds (distance) P-C4' energy: -12.449
flat angles C4'-P-C4' energy: -13.519
flat angles P-C4'-P energy: -4.926
tors. eta vs tors. theta energy: -6.900
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -166.134338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.134338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.455824 (E_RNA)
where:
Base-Base interactions energy: -106.465
where: short stacking energy: -43.522
Base-Backbone interact. energy: -0.042
local terms energy: -63.614419
where:
bonds (distance) C4'-P energy: -10.163
bonds (distance) P-C4' energy: -12.002
flat angles C4'-P-C4' energy: -11.200
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -15.722
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -121.399301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.399301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.173207 (E_RNA)
where:
Base-Base interactions energy: -75.293
where: short stacking energy: -29.231
Base-Backbone interact. energy: -1.006
local terms energy: -52.874070
where:
bonds (distance) C4'-P energy: -15.792
bonds (distance) P-C4' energy: -13.344
flat angles C4'-P-C4' energy: -15.514
flat angles P-C4'-P energy: -3.102
tors. eta vs tors. theta energy: -5.123
Dist. restrs. and SS energy: 7.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -237.115730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.115730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.391804 (E_RNA)
where:
Base-Base interactions energy: -154.709
where: short stacking energy: -69.969
Base-Backbone interact. energy: 0.130
local terms energy: -82.812867
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -20.551
flat angles C4'-P-C4' energy: -17.566
flat angles P-C4'-P energy: -8.491
tors. eta vs tors. theta energy: -19.055
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: 440
Temperature: 0.964286
Total energy: -252.713323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.713323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.924738 (E_RNA)
where:
Base-Base interactions energy: -171.041
where: short stacking energy: -79.340
Base-Backbone interact. energy: -0.118
local terms energy: -83.149518
where:
bonds (distance) C4'-P energy: -13.970
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -18.003
flat angles P-C4'-P energy: -9.089
tors. eta vs tors. theta energy: -24.936
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -215.532484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.532484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.846851 (E_RNA)
where:
Base-Base interactions energy: -137.650
where: short stacking energy: -59.344
Base-Backbone interact. energy: -0.396
local terms energy: -77.800708
where:
bonds (distance) C4'-P energy: -17.900
bonds (distance) P-C4' energy: -17.719
flat angles C4'-P-C4' energy: -15.518
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -13.245
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -224.421416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.421416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.606049 (E_RNA)
where:
Base-Base interactions energy: -147.958
where: short stacking energy: -63.264
Base-Backbone interact. energy: -0.635
local terms energy: -76.013176
where:
bonds (distance) C4'-P energy: -14.719
bonds (distance) P-C4' energy: -17.663
flat angles C4'-P-C4' energy: -15.101
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -14.445
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -187.341730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.341730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.037636 (E_RNA)
where:
Base-Base interactions energy: -129.112
where: short stacking energy: -51.485
Base-Backbone interact. energy: -0.498
local terms energy: -59.606428
where:
bonds (distance) C4'-P energy: -13.184
bonds (distance) P-C4' energy: -11.667
flat angles C4'-P-C4' energy: -13.921
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -9.055
Dist. restrs. and SS energy: 1.696 (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: 1
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -168.502384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.502384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.485234 (E_RNA)
where:
Base-Base interactions energy: -108.961
where: short stacking energy: -43.444
Base-Backbone interact. energy: -0.676
local terms energy: -62.847528
where:
bonds (distance) C4'-P energy: -15.784
bonds (distance) P-C4' energy: -18.976
flat angles C4'-P-C4' energy: -13.172
flat angles P-C4'-P energy: -8.951
tors. eta vs tors. theta energy: -5.964
Dist. restrs. and SS energy: 3.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -138.075155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.075155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.358462 (E_RNA)
where:
Base-Base interactions energy: -86.478
where: short stacking energy: -32.167
Base-Backbone interact. energy: -0.392
local terms energy: -59.777174
where:
bonds (distance) C4'-P energy: -13.966
bonds (distance) P-C4' energy: -18.894
flat angles C4'-P-C4' energy: -11.529
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -2.243
Dist. restrs. and SS energy: 8.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -143.741854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.741854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.445421 (E_RNA)
where:
Base-Base interactions energy: -88.445
where: short stacking energy: -27.533
Base-Backbone interact. energy: -0.333
local terms energy: -60.667350
where:
bonds (distance) C4'-P energy: -13.846
bonds (distance) P-C4' energy: -13.445
flat angles C4'-P-C4' energy: -16.592
flat angles P-C4'-P energy: -11.278
tors. eta vs tors. theta energy: -5.507
Dist. restrs. and SS energy: 5.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -236.764525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.764525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.867433 (E_RNA)
where:
Base-Base interactions energy: -153.663
where: short stacking energy: -69.342
Base-Backbone interact. energy: -0.493
local terms energy: -82.711987
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -18.366
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -20.803
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: 7
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -252.697882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.697882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.844182 (E_RNA)
where:
Base-Base interactions energy: -177.764
where: short stacking energy: -87.801
Base-Backbone interact. energy: 0.841
local terms energy: -78.233743
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -15.812
flat angles C4'-P-C4' energy: -13.930
flat angles P-C4'-P energy: -7.563
tors. eta vs tors. theta energy: -25.908
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -211.807862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.807862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.847179 (E_RNA)
where:
Base-Base interactions energy: -142.120
where: short stacking energy: -59.742
Base-Backbone interact. energy: -0.322
local terms energy: -69.404972
where:
bonds (distance) C4'-P energy: -12.786
bonds (distance) P-C4' energy: -17.916
flat angles C4'-P-C4' energy: -13.025
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -16.545
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: 4, replica: 4
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -216.068001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.068001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.447178 (E_RNA)
where:
Base-Base interactions energy: -139.274
where: short stacking energy: -57.948
Base-Backbone interact. energy: -0.770
local terms energy: -76.402659
where:
bonds (distance) C4'-P energy: -12.828
bonds (distance) P-C4' energy: -15.930
flat angles C4'-P-C4' energy: -16.892
flat angles P-C4'-P energy: -14.334
tors. eta vs tors. theta energy: -16.419
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -173.657613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.657613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.095659 (E_RNA)
where:
Base-Base interactions energy: -129.662
where: short stacking energy: -46.309
Base-Backbone interact. energy: 0.875
local terms energy: -49.309389
where:
bonds (distance) C4'-P energy: -10.223
bonds (distance) P-C4' energy: -7.321
flat angles C4'-P-C4' energy: -10.399
flat angles P-C4'-P energy: -9.671
tors. eta vs tors. theta energy: -11.696
Dist. restrs. and SS energy: 4.438 (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: 441
Temperature: 1.221429
Total energy: -180.955849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.955849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.955970 (E_RNA)
where:
Base-Base interactions energy: -117.641
where: short stacking energy: -44.879
Base-Backbone interact. energy: -0.673
local terms energy: -63.905476
where:
bonds (distance) C4'-P energy: -11.950
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -7.939
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -16.877
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -143.247607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.247607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.102150 (E_RNA)
where:
Base-Base interactions energy: -91.961
where: short stacking energy: -44.529
Base-Backbone interact. energy: 0.973
local terms energy: -54.114571
where:
bonds (distance) C4'-P energy: -10.709
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -10.228
flat angles P-C4'-P energy: -5.637
tors. eta vs tors. theta energy: -12.172
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -158.157020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.157020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.059454 (E_RNA)
where:
Base-Base interactions energy: -109.585
where: short stacking energy: -32.293
Base-Backbone interact. energy: 0.376
local terms energy: -51.850210
where:
bonds (distance) C4'-P energy: -8.849
bonds (distance) P-C4' energy: -15.103
flat angles C4'-P-C4' energy: -12.763
flat angles P-C4'-P energy: -10.740
tors. eta vs tors. theta energy: -4.395
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: 1, replica: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -256.706497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.706497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.760577 (E_RNA)
where:
Base-Base interactions energy: -175.062
where: short stacking energy: -85.287
Base-Backbone interact. energy: -0.016
local terms energy: -84.570277
where:
bonds (distance) C4'-P energy: -15.412
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -18.014
flat angles P-C4'-P energy: -10.018
tors. eta vs tors. theta energy: -25.601
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -227.926821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.926821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.332415 (E_RNA)
where:
Base-Base interactions energy: -149.340
where: short stacking energy: -66.707
Base-Backbone interact. energy: -0.464
local terms energy: -78.528008
where:
bonds (distance) C4'-P energy: -11.916
bonds (distance) P-C4' energy: -16.852
flat angles C4'-P-C4' energy: -16.407
flat angles P-C4'-P energy: -13.355
tors. eta vs tors. theta energy: -19.998
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: 4
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -216.648843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.648843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.233009 (E_RNA)
where:
Base-Base interactions energy: -143.596
where: short stacking energy: -53.253
Base-Backbone interact. energy: -0.847
local terms energy: -72.790137
where:
bonds (distance) C4'-P energy: -16.371
bonds (distance) P-C4' energy: -15.715
flat angles C4'-P-C4' energy: -11.198
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -16.347
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -208.654159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.654159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.855749 (E_RNA)
where:
Base-Base interactions energy: -130.445
where: short stacking energy: -52.117
Base-Backbone interact. energy: -0.158
local terms energy: -78.252784
where:
bonds (distance) C4'-P energy: -18.794
bonds (distance) P-C4' energy: -19.750
flat angles C4'-P-C4' energy: -16.887
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -10.953
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -170.745519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.745519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.636825 (E_RNA)
where:
Base-Base interactions energy: -118.477
where: short stacking energy: -47.546
Base-Backbone interact. energy: 0.408
local terms energy: -54.567554
where:
bonds (distance) C4'-P energy: -11.992
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -13.517
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: -5.280
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -169.249006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.249006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.545247 (E_RNA)
where:
Base-Base interactions energy: -106.030
where: short stacking energy: -45.856
Base-Backbone interact. energy: -0.041
local terms energy: -65.474184
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -10.872
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -11.023
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -153.553768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.553768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.937102 (E_RNA)
where:
Base-Base interactions energy: -101.486
where: short stacking energy: -37.303
Base-Backbone interact. energy: 0.221
local terms energy: -57.671641
where:
bonds (distance) C4'-P energy: -15.930
bonds (distance) P-C4' energy: -14.281
flat angles C4'-P-C4' energy: -15.062
flat angles P-C4'-P energy: -4.640
tors. eta vs tors. theta energy: -7.759
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: 8, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -129.317039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.317039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.182337 (E_RNA)
where:
Base-Base interactions energy: -86.516
where: short stacking energy: -29.445
Base-Backbone interact. energy: -0.367
local terms energy: -49.512409
where:
bonds (distance) C4'-P energy: -15.693
bonds (distance) P-C4' energy: -10.856
flat angles C4'-P-C4' energy: -13.430
flat angles P-C4'-P energy: -5.172
tors. eta vs tors. theta energy: -4.362
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -270.076181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.076181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.782791 (E_RNA)
where:
Base-Base interactions energy: -185.293
where: short stacking energy: -90.856
Base-Backbone interact. energy: -0.008
local terms energy: -86.326439
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -16.979
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -11.865
tors. eta vs tors. theta energy: -25.760
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -234.354256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.644466 (E_RNA)
where:
Base-Base interactions energy: -154.885
where: short stacking energy: -66.949
Base-Backbone interact. energy: -0.393
local terms energy: -80.505269
where:
bonds (distance) C4'-P energy: -15.220
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -17.639
flat angles P-C4'-P energy: -8.052
tors. eta vs tors. theta energy: -18.891
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -206.400862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.400862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.442919 (E_RNA)
where:
Base-Base interactions energy: -140.988
where: short stacking energy: -56.854
Base-Backbone interact. energy: -0.664
local terms energy: -65.790840
where:
bonds (distance) C4'-P energy: -13.997
bonds (distance) P-C4' energy: -18.474
flat angles C4'-P-C4' energy: -18.128
flat angles P-C4'-P energy: -5.827
tors. eta vs tors. theta energy: -9.365
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: 4, replica: 5
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -194.490046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.490046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.540489 (E_RNA)
where:
Base-Base interactions energy: -134.628
where: short stacking energy: -50.853
Base-Backbone interact. energy: -0.048
local terms energy: -59.971070
where:
bonds (distance) C4'-P energy: -14.106
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -12.819
flat angles P-C4'-P energy: -4.865
tors. eta vs tors. theta energy: -11.235
Dist. restrs. and SS energy: 0.050 (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: 1
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -206.508806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.508806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.666614 (E_RNA)
where:
Base-Base interactions energy: -137.075
where: short stacking energy: -48.395
Base-Backbone interact. energy: 2.323
local terms energy: -71.913938
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -12.324
flat angles C4'-P-C4' energy: -15.342
flat angles P-C4'-P energy: -14.164
tors. eta vs tors. theta energy: -13.299
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -161.514589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.514589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.427878 (E_RNA)
where:
Base-Base interactions energy: -100.552
where: short stacking energy: -37.179
Base-Backbone interact. energy: -0.149
local terms energy: -61.727212
where:
bonds (distance) C4'-P energy: -10.127
bonds (distance) P-C4' energy: -16.893
flat angles C4'-P-C4' energy: -13.858
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -9.710
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -153.703710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.703710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.234391 (E_RNA)
where:
Base-Base interactions energy: -106.096
where: short stacking energy: -37.120
Base-Backbone interact. energy: -0.085
local terms energy: -53.052997
where:
bonds (distance) C4'-P energy: -11.989
bonds (distance) P-C4' energy: -7.703
flat angles C4'-P-C4' energy: -14.556
flat angles P-C4'-P energy: -8.477
tors. eta vs tors. theta energy: -10.329
Dist. restrs. and SS energy: 5.531 (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: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -149.629637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.629637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.679159 (E_RNA)
where:
Base-Base interactions energy: -108.391
where: short stacking energy: -37.048
Base-Backbone interact. energy: -0.319
local terms energy: -42.969310
where:
bonds (distance) C4'-P energy: -11.068
bonds (distance) P-C4' energy: -8.773
flat angles C4'-P-C4' energy: -12.537
flat angles P-C4'-P energy: -6.143
tors. eta vs tors. theta energy: -4.447
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -224.688498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.688498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.775002 (E_RNA)
where:
Base-Base interactions energy: -141.560
where: short stacking energy: -61.559
Base-Backbone interact. energy: -0.343
local terms energy: -82.932500
where:
bonds (distance) C4'-P energy: -17.482
bonds (distance) P-C4' energy: -13.902
flat angles C4'-P-C4' energy: -18.720
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -18.654
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -269.878820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.878820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.179939 (E_RNA)
where:
Base-Base interactions energy: -178.044
where: short stacking energy: -85.886
Base-Backbone interact. energy: -0.007
local terms energy: -92.311334
where:
bonds (distance) C4'-P energy: -14.641
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -18.129
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -27.361
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -216.198592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.198592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.016303 (E_RNA)
where:
Base-Base interactions energy: -139.077
where: short stacking energy: -56.830
Base-Backbone interact. energy: -0.187
local terms energy: -77.752319
where:
bonds (distance) C4'-P energy: -18.310
bonds (distance) P-C4' energy: -18.361
flat angles C4'-P-C4' energy: -18.348
flat angles P-C4'-P energy: -8.588
tors. eta vs tors. theta energy: -14.146
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: 4
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -203.251352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.251352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.906736 (E_RNA)
where:
Base-Base interactions energy: -142.622
where: short stacking energy: -53.862
Base-Backbone interact. energy: 0.964
local terms energy: -62.248949
where:
bonds (distance) C4'-P energy: -10.649
bonds (distance) P-C4' energy: -13.874
flat angles C4'-P-C4' energy: -15.648
flat angles P-C4'-P energy: -10.971
tors. eta vs tors. theta energy: -11.107
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -196.164257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.164257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.493932 (E_RNA)
where:
Base-Base interactions energy: -121.580
where: short stacking energy: -46.565
Base-Backbone interact. energy: -0.321
local terms energy: -74.593544
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -17.693
flat angles P-C4'-P energy: -8.647
tors. eta vs tors. theta energy: -13.082
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -188.023734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.023734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.312911 (E_RNA)
where:
Base-Base interactions energy: -130.844
where: short stacking energy: -44.873
Base-Backbone interact. energy: -0.170
local terms energy: -57.298693
where:
bonds (distance) C4'-P energy: -9.512
bonds (distance) P-C4' energy: -8.054
flat angles C4'-P-C4' energy: -14.291
flat angles P-C4'-P energy: -12.477
tors. eta vs tors. theta energy: -12.964
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: 7, replica: 3
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -155.465392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.465392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.964955 (E_RNA)
where:
Base-Base interactions energy: -100.202
where: short stacking energy: -31.912
Base-Backbone interact. energy: -0.595
local terms energy: -57.514877
where:
bonds (distance) C4'-P energy: -13.537
bonds (distance) P-C4' energy: -15.055
flat angles C4'-P-C4' energy: -15.498
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -4.292
Dist. restrs. and SS energy: 1.500 (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: 6
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -129.423484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.423484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.870281 (E_RNA)
where:
Base-Base interactions energy: -81.900
where: short stacking energy: -34.411
Base-Backbone interact. energy: -0.117
local terms energy: -57.112899
where:
bonds (distance) C4'-P energy: -14.139
bonds (distance) P-C4' energy: -12.989
flat angles C4'-P-C4' energy: -14.686
flat angles P-C4'-P energy: -4.430
tors. eta vs tors. theta energy: -10.869
Dist. restrs. and SS energy: 8.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -220.540702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.540702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.557195 (E_RNA)
where:
Base-Base interactions energy: -142.811
where: short stacking energy: -60.827
Base-Backbone interact. energy: -0.442
local terms energy: -79.087987
where:
bonds (distance) C4'-P energy: -17.377
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -17.837
flat angles P-C4'-P energy: -11.260
tors. eta vs tors. theta energy: -14.164
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -213.337907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.337907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.446670 (E_RNA)
where:
Base-Base interactions energy: -140.528
where: short stacking energy: -51.973
Base-Backbone interact. energy: -0.127
local terms energy: -72.791970
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -15.624
flat angles C4'-P-C4' energy: -15.397
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -14.898
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: 445
Temperature: 1.028571
Total energy: -272.492166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.492166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.650484 (E_RNA)
where:
Base-Base interactions energy: -178.028
where: short stacking energy: -81.557
Base-Backbone interact. energy: -0.001
local terms energy: -94.955709
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -19.612
flat angles C4'-P-C4' energy: -18.725
flat angles P-C4'-P energy: -12.791
tors. eta vs tors. theta energy: -26.719
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -198.412693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.412693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.955013 (E_RNA)
where:
Base-Base interactions energy: -135.711
where: short stacking energy: -55.166
Base-Backbone interact. energy: -0.921
local terms energy: -62.785985
where:
bonds (distance) C4'-P energy: -12.137
bonds (distance) P-C4' energy: -14.353
flat angles C4'-P-C4' energy: -13.737
flat angles P-C4'-P energy: -10.642
tors. eta vs tors. theta energy: -11.916
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -188.890266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.890266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.817615 (E_RNA)
where:
Base-Base interactions energy: -133.734
where: short stacking energy: -46.737
Base-Backbone interact. energy: -0.508
local terms energy: -55.574822
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -14.803
flat angles C4'-P-C4' energy: -15.908
flat angles P-C4'-P energy: -7.157
tors. eta vs tors. theta energy: -4.944
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: 8
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -188.005893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.005893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.927884 (E_RNA)
where:
Base-Base interactions energy: -129.698
where: short stacking energy: -45.521
Base-Backbone interact. energy: -0.213
local terms energy: -60.016427
where:
bonds (distance) C4'-P energy: -8.667
bonds (distance) P-C4' energy: -17.344
flat angles C4'-P-C4' energy: -13.911
flat angles P-C4'-P energy: -7.820
tors. eta vs tors. theta energy: -12.273
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -166.388942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.388942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.407883 (E_RNA)
where:
Base-Base interactions energy: -112.161
where: short stacking energy: -46.517
Base-Backbone interact. energy: -0.473
local terms energy: -55.984754
where:
bonds (distance) C4'-P energy: -10.107
bonds (distance) P-C4' energy: -15.859
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -8.429
tors. eta vs tors. theta energy: -6.223
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -130.133707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.133707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.257813 (E_RNA)
where:
Base-Base interactions energy: -79.818
where: short stacking energy: -24.496
Base-Backbone interact. energy: -0.255
local terms energy: -58.184932
where:
bonds (distance) C4'-P energy: -19.194
bonds (distance) P-C4' energy: -14.132
flat angles C4'-P-C4' energy: -12.284
flat angles P-C4'-P energy: -9.297
tors. eta vs tors. theta energy: -3.278
Dist. restrs. and SS energy: 8.124 (S_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: 446
Temperature: 0.900000
Total energy: -220.116918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.116918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.276249 (E_RNA)
where:
Base-Base interactions energy: -142.010
where: short stacking energy: -56.836
Base-Backbone interact. energy: -0.041
local terms energy: -78.225618
where:
bonds (distance) C4'-P energy: -18.388
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -18.206
flat angles P-C4'-P energy: -11.234
tors. eta vs tors. theta energy: -11.730
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -226.668003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.668003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.741670 (E_RNA)
where:
Base-Base interactions energy: -142.958
where: short stacking energy: -56.740
Base-Backbone interact. energy: -0.763
local terms energy: -83.508135
where:
bonds (distance) C4'-P energy: -17.424
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -17.596
flat angles P-C4'-P energy: -14.404
tors. eta vs tors. theta energy: -14.542
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -258.247023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.247023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.383305 (E_RNA)
where:
Base-Base interactions energy: -166.555
where: short stacking energy: -80.101
Base-Backbone interact. energy: -0.206
local terms energy: -93.356861
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -15.524
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -25.770
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -185.255433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.255433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.542459 (E_RNA)
where:
Base-Base interactions energy: -122.788
where: short stacking energy: -48.903
Base-Backbone interact. energy: -0.617
local terms energy: -62.136483
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -11.438
flat angles C4'-P-C4' energy: -16.817
flat angles P-C4'-P energy: -5.904
tors. eta vs tors. theta energy: -13.499
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -200.994656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.994656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.016509 (E_RNA)
where:
Base-Base interactions energy: -135.196
where: short stacking energy: -58.131
Base-Backbone interact. energy: 0.437
local terms energy: -67.257355
where:
bonds (distance) C4'-P energy: -11.163
bonds (distance) P-C4' energy: -13.505
flat angles C4'-P-C4' energy: -15.107
flat angles P-C4'-P energy: -9.560
tors. eta vs tors. theta energy: -17.923
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -188.806207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.806207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.365424 (E_RNA)
where:
Base-Base interactions energy: -123.195
where: short stacking energy: -45.571
Base-Backbone interact. energy: -0.371
local terms energy: -65.799415
where:
bonds (distance) C4'-P energy: -12.215
bonds (distance) P-C4' energy: -16.819
flat angles C4'-P-C4' energy: -17.058
flat angles P-C4'-P energy: -8.055
tors. eta vs tors. theta energy: -11.653
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -161.426861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.426861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.734263 (E_RNA)
where:
Base-Base interactions energy: -105.506
where: short stacking energy: -42.504
Base-Backbone interact. energy: -0.304
local terms energy: -59.976731
where:
bonds (distance) C4'-P energy: -14.173
bonds (distance) P-C4' energy: -16.271
flat angles C4'-P-C4' energy: -10.447
flat angles P-C4'-P energy: -9.763
tors. eta vs tors. theta energy: -9.322
Dist. restrs. and SS energy: 4.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -113.720305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.720305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.205707 (E_RNA)
where:
Base-Base interactions energy: -81.064
where: short stacking energy: -33.120
Base-Backbone interact. energy: -0.555
local terms energy: -40.279867
where:
bonds (distance) C4'-P energy: -8.038
bonds (distance) P-C4' energy: -5.438
flat angles C4'-P-C4' energy: -14.863
flat angles P-C4'-P energy: -1.940
tors. eta vs tors. theta energy: -10.001
Dist. restrs. and SS energy: 6.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -231.148838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.148838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.219412 (E_RNA)
where:
Base-Base interactions energy: -148.557
where: short stacking energy: -63.265
Base-Backbone interact. energy: -0.293
local terms energy: -82.369358
where:
bonds (distance) C4'-P energy: -14.360
bonds (distance) P-C4' energy: -18.296
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -14.967
tors. eta vs tors. theta energy: -18.373
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: 7
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -264.885615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.885615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.950770 (E_RNA)
where:
Base-Base interactions energy: -183.187
where: short stacking energy: -87.277
Base-Backbone interact. energy: -0.007
local terms energy: -82.673572
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -13.425
flat angles C4'-P-C4' energy: -18.293
flat angles P-C4'-P energy: -10.669
tors. eta vs tors. theta energy: -25.782
Dist. restrs. and SS energy: 0.065 (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: 2
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -205.526715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.526715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.149164 (E_RNA)
where:
Base-Base interactions energy: -136.915
where: short stacking energy: -50.805
Base-Backbone interact. energy: -0.445
local terms energy: -68.789659
where:
bonds (distance) C4'-P energy: -12.008
bonds (distance) P-C4' energy: -19.908
flat angles C4'-P-C4' energy: -15.674
flat angles P-C4'-P energy: -10.744
tors. eta vs tors. theta energy: -10.455
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -216.338740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.338740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.558178 (E_RNA)
where:
Base-Base interactions energy: -140.660
where: short stacking energy: -58.133
Base-Backbone interact. energy: 0.369
local terms energy: -76.266655
where:
bonds (distance) C4'-P energy: -15.800
bonds (distance) P-C4' energy: -17.640
flat angles C4'-P-C4' energy: -13.231
flat angles P-C4'-P energy: -12.422
tors. eta vs tors. theta energy: -17.174
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -186.662303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.662303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.587958 (E_RNA)
where:
Base-Base interactions energy: -124.948
where: short stacking energy: -48.620
Base-Backbone interact. energy: -0.440
local terms energy: -62.570063
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -15.602
flat angles C4'-P-C4' energy: -12.356
flat angles P-C4'-P energy: -6.095
tors. eta vs tors. theta energy: -9.947
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -185.696515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.696515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.829563 (E_RNA)
where:
Base-Base interactions energy: -122.298
where: short stacking energy: -40.505
Base-Backbone interact. energy: -0.334
local terms energy: -63.197670
where:
bonds (distance) C4'-P energy: -6.369
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -12.315
flat angles P-C4'-P energy: -13.936
tors. eta vs tors. theta energy: -13.672
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: 7, replica: 3
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -152.429730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.429730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.495468 (E_RNA)
where:
Base-Base interactions energy: -105.935
where: short stacking energy: -34.495
Base-Backbone interact. energy: 0.036
local terms energy: -51.596635
where:
bonds (distance) C4'-P energy: -10.355
bonds (distance) P-C4' energy: -16.593
flat angles C4'-P-C4' energy: -12.872
flat angles P-C4'-P energy: -9.071
tors. eta vs tors. theta energy: -2.705
Dist. restrs. and SS energy: 5.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -124.139235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.139235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.292965 (E_RNA)
where:
Base-Base interactions energy: -78.145
where: short stacking energy: -28.469
Base-Backbone interact. energy: -1.075
local terms energy: -54.392381
where:
bonds (distance) C4'-P energy: -19.129
bonds (distance) P-C4' energy: -12.646
flat angles C4'-P-C4' energy: -13.764
flat angles P-C4'-P energy: -6.113
tors. eta vs tors. theta energy: -2.741
Dist. restrs. and SS energy: 9.154 (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: 7
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -266.769659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.769659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.891772 (E_RNA)
where:
Base-Base interactions energy: -182.714
where: short stacking energy: -83.486
Base-Backbone interact. energy: -0.009
local terms energy: -85.577253
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -14.063
flat angles C4'-P-C4' energy: -16.092
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -27.111
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -226.819913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.819913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.179744 (E_RNA)
where:
Base-Base interactions energy: -146.850
where: short stacking energy: -61.111
Base-Backbone interact. energy: -0.302
local terms energy: -80.027819
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -18.086
flat angles P-C4'-P energy: -8.729
tors. eta vs tors. theta energy: -16.071
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -214.328833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.328833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.673675 (E_RNA)
where:
Base-Base interactions energy: -143.177
where: short stacking energy: -52.528
Base-Backbone interact. energy: -0.220
local terms energy: -71.277053
where:
bonds (distance) C4'-P energy: -13.175
bonds (distance) P-C4' energy: -14.879
flat angles C4'-P-C4' energy: -14.978
flat angles P-C4'-P energy: -12.291
tors. eta vs tors. theta energy: -15.954
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: 2
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -197.131398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.131398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.266049 (E_RNA)
where:
Base-Base interactions energy: -130.145
where: short stacking energy: -45.731
Base-Backbone interact. energy: -0.439
local terms energy: -66.682330
where:
bonds (distance) C4'-P energy: -18.425
bonds (distance) P-C4' energy: -18.123
flat angles C4'-P-C4' energy: -10.912
flat angles P-C4'-P energy: -11.217
tors. eta vs tors. theta energy: -8.006
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -208.816581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.816581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.463842 (E_RNA)
where:
Base-Base interactions energy: -136.148
where: short stacking energy: -54.113
Base-Backbone interact. energy: -0.317
local terms energy: -72.998065
where:
bonds (distance) C4'-P energy: -12.923
bonds (distance) P-C4' energy: -14.599
flat angles C4'-P-C4' energy: -18.931
flat angles P-C4'-P energy: -10.884
tors. eta vs tors. theta energy: -15.661
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -184.551550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.163224 (E_RNA)
where:
Base-Base interactions energy: -120.254
where: short stacking energy: -36.972
Base-Backbone interact. energy: -1.366
local terms energy: -63.543388
where:
bonds (distance) C4'-P energy: -13.962
bonds (distance) P-C4' energy: -14.300
flat angles C4'-P-C4' energy: -18.020
flat angles P-C4'-P energy: -9.035
tors. eta vs tors. theta energy: -8.226
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: 7, replica: 3
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -172.591779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.591779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.436099 (E_RNA)
where:
Base-Base interactions energy: -118.572
where: short stacking energy: -48.497
Base-Backbone interact. energy: 1.733
local terms energy: -57.596978
where:
bonds (distance) C4'-P energy: -14.281
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -11.806
flat angles P-C4'-P energy: -7.568
tors. eta vs tors. theta energy: -6.715
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -114.462765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.462765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.700911 (E_RNA)
where:
Base-Base interactions energy: -71.150
where: short stacking energy: -22.902
Base-Backbone interact. energy: -0.424
local terms energy: -53.164898
where:
bonds (distance) C4'-P energy: -11.077
bonds (distance) P-C4' energy: -18.587
flat angles C4'-P-C4' energy: -12.295
flat angles P-C4'-P energy: -9.181
tors. eta vs tors. theta energy: -2.025
Dist. restrs. and SS energy: 10.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -269.412576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.412576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.523980 (E_RNA)
where:
Base-Base interactions energy: -179.435
where: short stacking energy: -87.827
Base-Backbone interact. energy: -0.029
local terms energy: -92.183905
where:
bonds (distance) C4'-P energy: -19.878
bonds (distance) P-C4' energy: -14.302
flat angles C4'-P-C4' energy: -17.334
flat angles P-C4'-P energy: -14.564
tors. eta vs tors. theta energy: -26.107
Dist. restrs. and SS energy: 0.111 (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: 5
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -225.514372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.514372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.763827 (E_RNA)
where:
Base-Base interactions energy: -142.791
where: short stacking energy: -57.801
Base-Backbone interact. energy: -0.297
local terms energy: -82.675849
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -19.238
flat angles C4'-P-C4' energy: -19.240
flat angles P-C4'-P energy: -15.084
tors. eta vs tors. theta energy: -13.740
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: 8
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -211.308862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.308862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.451542 (E_RNA)
where:
Base-Base interactions energy: -143.706
where: short stacking energy: -57.005
Base-Backbone interact. energy: -0.213
local terms energy: -67.532630
where:
bonds (distance) C4'-P energy: -11.802
bonds (distance) P-C4' energy: -13.770
flat angles C4'-P-C4' energy: -16.379
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -14.268
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -192.882079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.882079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.905908 (E_RNA)
where:
Base-Base interactions energy: -129.510
where: short stacking energy: -41.498
Base-Backbone interact. energy: -0.396
local terms energy: -64.294631
where:
bonds (distance) C4'-P energy: -14.529
bonds (distance) P-C4' energy: -13.422
flat angles C4'-P-C4' energy: -11.758
flat angles P-C4'-P energy: -13.708
tors. eta vs tors. theta energy: -10.877
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -203.179116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.179116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.389632 (E_RNA)
where:
Base-Base interactions energy: -143.223
where: short stacking energy: -59.629
Base-Backbone interact. energy: 0.285
local terms energy: -62.376308
where:
bonds (distance) C4'-P energy: -10.961
bonds (distance) P-C4' energy: -7.429
flat angles C4'-P-C4' energy: -16.032
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -16.011
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -166.993640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.993640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.365999 (E_RNA)
where:
Base-Base interactions energy: -109.772
where: short stacking energy: -39.172
Base-Backbone interact. energy: -0.388
local terms energy: -58.333963
where:
bonds (distance) C4'-P energy: -15.076
bonds (distance) P-C4' energy: -17.647
flat angles C4'-P-C4' energy: -13.631
flat angles P-C4'-P energy: -3.837
tors. eta vs tors. theta energy: -8.142
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -162.557457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.557457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.970277 (E_RNA)
where:
Base-Base interactions energy: -106.718
where: short stacking energy: -36.371
Base-Backbone interact. energy: 0.102
local terms energy: -56.421201
where:
bonds (distance) C4'-P energy: -13.038
bonds (distance) P-C4' energy: -11.572
flat angles C4'-P-C4' energy: -13.704
flat angles P-C4'-P energy: -5.882
tors. eta vs tors. theta energy: -12.225
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -107.036492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.036492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.476211 (E_RNA)
where:
Base-Base interactions energy: -70.573
where: short stacking energy: -23.464
Base-Backbone interact. energy: 4.077
local terms energy: -53.205271
where:
bonds (distance) C4'-P energy: -17.171
bonds (distance) P-C4' energy: -11.787
flat angles C4'-P-C4' energy: -17.133
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: 3.270
Dist. restrs. and SS energy: 12.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -274.645394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.645394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.726480 (E_RNA)
where:
Base-Base interactions energy: -182.697
where: short stacking energy: -89.840
Base-Backbone interact. energy: -0.002
local terms energy: -92.493457
where:
bonds (distance) C4'-P energy: -14.915
bonds (distance) P-C4' energy: -15.599
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -27.188
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -233.380098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.380098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.459210 (E_RNA)
where:
Base-Base interactions energy: -155.013
where: short stacking energy: -69.514
Base-Backbone interact. energy: 0.271
local terms energy: -78.717458
where:
bonds (distance) C4'-P energy: -12.324
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -19.168
flat angles P-C4'-P energy: -11.321
tors. eta vs tors. theta energy: -18.058
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -217.036150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.036150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.864496 (E_RNA)
where:
Base-Base interactions energy: -139.408
where: short stacking energy: -62.032
Base-Backbone interact. energy: -0.120
local terms energy: -79.213800
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -16.553
flat angles C4'-P-C4' energy: -17.974
flat angles P-C4'-P energy: -10.383
tors. eta vs tors. theta energy: -15.577
Dist. restrs. and SS energy: 0.828 (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: 8
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -204.244508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.244508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.656357 (E_RNA)
where:
Base-Base interactions energy: -133.996
where: short stacking energy: -47.461
Base-Backbone interact. energy: -0.142
local terms energy: -70.729690
where:
bonds (distance) C4'-P energy: -7.906
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -18.686
flat angles P-C4'-P energy: -14.169
tors. eta vs tors. theta energy: -14.200
Dist. restrs. and SS energy: 0.412 (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: 3
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -160.614965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.614965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.537874 (E_RNA)
where:
Base-Base interactions energy: -100.889
where: short stacking energy: -45.928
Base-Backbone interact. energy: -0.122
local terms energy: -63.040469
where:
bonds (distance) C4'-P energy: -12.770
bonds (distance) P-C4' energy: -13.179
flat angles C4'-P-C4' energy: -16.665
flat angles P-C4'-P energy: -11.405
tors. eta vs tors. theta energy: -9.021
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -201.673821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.673821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.932730 (E_RNA)
where:
Base-Base interactions energy: -130.872
where: short stacking energy: -51.154
Base-Backbone interact. energy: -0.385
local terms energy: -71.242790
where:
bonds (distance) C4'-P energy: -15.296
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -15.168
flat angles P-C4'-P energy: -8.965
tors. eta vs tors. theta energy: -12.737
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -164.724385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.724385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.450189 (E_RNA)
where:
Base-Base interactions energy: -107.816
where: short stacking energy: -37.542
Base-Backbone interact. energy: -0.107
local terms energy: -57.527085
where:
bonds (distance) C4'-P energy: -11.322
bonds (distance) P-C4' energy: -14.077
flat angles C4'-P-C4' energy: -11.371
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -10.083
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -118.850839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.850839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.931596 (E_RNA)
where:
Base-Base interactions energy: -76.939
where: short stacking energy: -25.404
Base-Backbone interact. energy: -0.327
local terms energy: -47.060131
where:
bonds (distance) C4'-P energy: -9.359
bonds (distance) P-C4' energy: -14.400
flat angles C4'-P-C4' energy: -9.395
flat angles P-C4'-P energy: -7.317
tors. eta vs tors. theta energy: -6.589
Dist. restrs. and SS energy: 5.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -267.415687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.415687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.544535 (E_RNA)
where:
Base-Base interactions energy: -181.108
where: short stacking energy: -85.105
Base-Backbone interact. energy: -0.003
local terms energy: -89.914462
where:
bonds (distance) C4'-P energy: -12.915
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -18.266
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -25.864
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -212.501052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.501052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.821260 (E_RNA)
where:
Base-Base interactions energy: -142.625
where: short stacking energy: -55.364
Base-Backbone interact. energy: -0.244
local terms energy: -69.963058
where:
bonds (distance) C4'-P energy: -19.249
bonds (distance) P-C4' energy: -13.252
flat angles C4'-P-C4' energy: -15.754
flat angles P-C4'-P energy: -11.388
tors. eta vs tors. theta energy: -10.320
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -228.379138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.379138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.451944 (E_RNA)
where:
Base-Base interactions energy: -155.033
where: short stacking energy: -64.608
Base-Backbone interact. energy: -0.557
local terms energy: -72.861498
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -15.500
flat angles C4'-P-C4' energy: -15.975
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -17.013
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -207.584465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.584465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.650364 (E_RNA)
where:
Base-Base interactions energy: -139.765
where: short stacking energy: -58.496
Base-Backbone interact. energy: -0.290
local terms energy: -67.875630
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -13.596
flat angles C4'-P-C4' energy: -18.039
flat angles P-C4'-P energy: -9.791
tors. eta vs tors. theta energy: -12.889
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -169.018547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.018547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.512475 (E_RNA)
where:
Base-Base interactions energy: -104.637
where: short stacking energy: -34.566
Base-Backbone interact. energy: -0.327
local terms energy: -65.548863
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -13.791
flat angles C4'-P-C4' energy: -12.319
flat angles P-C4'-P energy: -11.720
tors. eta vs tors. theta energy: -10.421
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: 6, replica: 4
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -199.964343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.964343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.112432 (E_RNA)
where:
Base-Base interactions energy: -130.889
where: short stacking energy: -52.782
Base-Backbone interact. energy: -0.477
local terms energy: -71.209454
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -11.080
tors. eta vs tors. theta energy: -13.144
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -125.353312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.353312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.986228 (E_RNA)
where:
Base-Base interactions energy: -81.773
where: short stacking energy: -38.689
Base-Backbone interact. energy: -0.627
local terms energy: -48.586966
where:
bonds (distance) C4'-P energy: -6.269
bonds (distance) P-C4' energy: -12.348
flat angles C4'-P-C4' energy: -14.990
flat angles P-C4'-P energy: -9.527
tors. eta vs tors. theta energy: -5.453
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -130.339964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.339964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.065402 (E_RNA)
where:
Base-Base interactions energy: -85.537
where: short stacking energy: -33.962
Base-Backbone interact. energy: -0.476
local terms energy: -51.053029
where:
bonds (distance) C4'-P energy: -9.397
bonds (distance) P-C4' energy: -12.429
flat angles C4'-P-C4' energy: -11.367
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: -10.557
Dist. restrs. and SS energy: 6.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -273.253672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.253672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.289310 (E_RNA)
where:
Base-Base interactions energy: -185.749
where: short stacking energy: -87.409
Base-Backbone interact. energy: -0.001
local terms energy: -91.518380
where:
bonds (distance) C4'-P energy: -15.924
bonds (distance) P-C4' energy: -17.253
flat angles C4'-P-C4' energy: -16.763
flat angles P-C4'-P energy: -13.990
tors. eta vs tors. theta energy: -27.588
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.979 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -230.257746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.257746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.839309 (E_RNA)
where:
Base-Base interactions energy: -152.595
where: short stacking energy: -59.552
Base-Backbone interact. energy: -0.403
local terms energy: -77.871437
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -19.633
flat angles C4'-P-C4' energy: -16.633
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: -14.700
Dist. restrs. and SS energy: 0.582 (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: 452
Temperature: 1.028571
Total energy: -228.436304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.436304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.572077 (E_RNA)
where:
Base-Base interactions energy: -155.168
where: short stacking energy: -69.958
Base-Backbone interact. energy: 0.236
local terms energy: -73.639674
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -11.550
flat angles C4'-P-C4' energy: -16.145
flat angles P-C4'-P energy: -10.952
tors. eta vs tors. theta energy: -19.318
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: 8
=====================================
Write number: 452
Temperature: 1.092857
Total energy: -203.185762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.185762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.269150 (E_RNA)
where:
Base-Base interactions energy: -137.882
where: short stacking energy: -53.599
Base-Backbone interact. energy: -0.279
local terms energy: -65.107858
where:
bonds (distance) C4'-P energy: -9.206
bonds (distance) P-C4' energy: -12.950
flat angles C4'-P-C4' energy: -19.169
flat angles P-C4'-P energy: -10.262
tors. eta vs tors. theta energy: -13.521
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: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -206.974123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.974123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.299124 (E_RNA)
where:
Base-Base interactions energy: -136.234
where: short stacking energy: -55.642
Base-Backbone interact. energy: 0.884
local terms energy: -72.065217
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -19.013
flat angles C4'-P-C4' energy: -17.496
flat angles P-C4'-P energy: -7.776
tors. eta vs tors. theta energy: -12.608
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -172.591747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.591747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.229728 (E_RNA)
where:
Base-Base interactions energy: -119.608
where: short stacking energy: -44.486
Base-Backbone interact. energy: -0.237
local terms energy: -54.384549
where:
bonds (distance) C4'-P energy: -10.998
bonds (distance) P-C4' energy: -17.014
flat angles C4'-P-C4' energy: -13.885
flat angles P-C4'-P energy: -8.118
tors. eta vs tors. theta energy: -4.369
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -159.432026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.432026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.242087 (E_RNA)
where:
Base-Base interactions energy: -113.096
where: short stacking energy: -43.685
Base-Backbone interact. energy: -0.703
local terms energy: -50.713969
where:
bonds (distance) C4'-P energy: -13.957
bonds (distance) P-C4' energy: -12.351
flat angles C4'-P-C4' energy: -14.329
flat angles P-C4'-P energy: -3.867
tors. eta vs tors. theta energy: -6.209
Dist. restrs. and SS energy: 3.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -119.769823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.769823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.219936 (E_RNA)
where:
Base-Base interactions energy: -79.281
where: short stacking energy: -26.962
Base-Backbone interact. energy: -0.204
local terms energy: -45.734760
where:
bonds (distance) C4'-P energy: -14.554
bonds (distance) P-C4' energy: -12.935
flat angles C4'-P-C4' energy: -10.331
flat angles P-C4'-P energy: -4.256
tors. eta vs tors. theta energy: -3.659
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -269.679601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.679601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.831168 (E_RNA)
where:
Base-Base interactions energy: -187.328
where: short stacking energy: -91.176
Base-Backbone interact. energy: -0.001
local terms energy: -87.500843
where:
bonds (distance) C4'-P energy: -12.356
bonds (distance) P-C4' energy: -14.141
flat angles C4'-P-C4' energy: -18.073
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -26.241
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.999 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -228.818603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.818603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.972256 (E_RNA)
where:
Base-Base interactions energy: -153.388
where: short stacking energy: -63.315
Base-Backbone interact. energy: 0.048
local terms energy: -75.632881
where:
bonds (distance) C4'-P energy: -11.790
bonds (distance) P-C4' energy: -16.282
flat angles C4'-P-C4' energy: -17.032
flat angles P-C4'-P energy: -13.129
tors. eta vs tors. theta energy: -17.400
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: 2
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -218.170622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.170622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.364815 (E_RNA)
where:
Base-Base interactions energy: -148.015
where: short stacking energy: -57.933
Base-Backbone interact. energy: 0.337
local terms energy: -70.838141
where:
bonds (distance) C4'-P energy: -13.720
bonds (distance) P-C4' energy: -15.486
flat angles C4'-P-C4' energy: -15.832
flat angles P-C4'-P energy: -12.589
tors. eta vs tors. theta energy: -13.211
Dist. restrs. and SS energy: 0.194 (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: 4
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -224.831524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.831524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.872329 (E_RNA)
where:
Base-Base interactions energy: -146.812
where: short stacking energy: -59.651
Base-Backbone interact. energy: -0.386
local terms energy: -77.768814
where:
bonds (distance) C4'-P energy: -13.587
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -18.139
flat angles P-C4'-P energy: -10.595
tors. eta vs tors. theta energy: -16.840
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -202.196069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.196069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.214181 (E_RNA)
where:
Base-Base interactions energy: -132.400
where: short stacking energy: -53.566
Base-Backbone interact. energy: -0.218
local terms energy: -69.884460
where:
bonds (distance) C4'-P energy: -15.339
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -18.181
flat angles P-C4'-P energy: -8.997
tors. eta vs tors. theta energy: -11.117
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -151.681084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.681084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.068117 (E_RNA)
where:
Base-Base interactions energy: -108.470
where: short stacking energy: -36.049
Base-Backbone interact. energy: -0.179
local terms energy: -45.886772
where:
bonds (distance) C4'-P energy: -8.708
bonds (distance) P-C4' energy: -15.919
flat angles C4'-P-C4' energy: -9.330
flat angles P-C4'-P energy: -7.403
tors. eta vs tors. theta energy: -4.526
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -171.671946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.671946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.292944 (E_RNA)
where:
Base-Base interactions energy: -111.318
where: short stacking energy: -34.613
Base-Backbone interact. energy: -0.280
local terms energy: -61.694957
where:
bonds (distance) C4'-P energy: -14.025
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -7.570
flat angles P-C4'-P energy: -11.708
tors. eta vs tors. theta energy: -8.052
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -123.992653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.992653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.833744 (E_RNA)
where:
Base-Base interactions energy: -74.658
where: short stacking energy: -26.994
Base-Backbone interact. energy: -0.268
local terms energy: -53.790494
where:
bonds (distance) C4'-P energy: -12.367
bonds (distance) P-C4' energy: -16.568
flat angles C4'-P-C4' energy: -9.386
flat angles P-C4'-P energy: -8.623
tors. eta vs tors. theta energy: -6.846
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -226.141020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.141020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.223241 (E_RNA)
where:
Base-Base interactions energy: -148.688
where: short stacking energy: -60.492
Base-Backbone interact. energy: -0.312
local terms energy: -77.223023
where:
bonds (distance) C4'-P energy: -20.669
bonds (distance) P-C4' energy: -14.734
flat angles C4'-P-C4' energy: -13.375
flat angles P-C4'-P energy: -9.617
tors. eta vs tors. theta energy: -18.828
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -259.933175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.933175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.167405 (E_RNA)
where:
Base-Base interactions energy: -179.309
where: short stacking energy: -85.436
Base-Backbone interact. energy: -0.017
local terms energy: -84.198921
where:
bonds (distance) C4'-P energy: -14.215
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -15.541
flat angles P-C4'-P energy: -10.115
tors. eta vs tors. theta energy: -26.080
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.358 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -234.832741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.832741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.859844 (E_RNA)
where:
Base-Base interactions energy: -158.653
where: short stacking energy: -66.000
Base-Backbone interact. energy: -0.450
local terms energy: -76.229195
where:
bonds (distance) C4'-P energy: -15.907
bonds (distance) P-C4' energy: -16.532
flat angles C4'-P-C4' energy: -13.455
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -15.871
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -208.160036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.160036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.232458 (E_RNA)
where:
Base-Base interactions energy: -138.171
where: short stacking energy: -55.244
Base-Backbone interact. energy: 0.525
local terms energy: -72.244200
where:
bonds (distance) C4'-P energy: -15.021
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -12.243
flat angles P-C4'-P energy: -8.293
tors. eta vs tors. theta energy: -15.437
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -193.298956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.298956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.939022 (E_RNA)
where:
Base-Base interactions energy: -124.789
where: short stacking energy: -51.271
Base-Backbone interact. energy: -0.312
local terms energy: -68.838344
where:
bonds (distance) C4'-P energy: -13.868
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -14.742
flat angles P-C4'-P energy: -9.510
tors. eta vs tors. theta energy: -13.603
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 454
Temperature: 1.221429
Total energy: -164.738782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.738782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.161319 (E_RNA)
where:
Base-Base interactions energy: -102.459
where: short stacking energy: -40.413
Base-Backbone interact. energy: -0.589
local terms energy: -64.112729
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -13.375
flat angles C4'-P-C4' energy: -17.280
flat angles P-C4'-P energy: -2.102
tors. eta vs tors. theta energy: -13.837
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -156.313242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.313242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.018246 (E_RNA)
where:
Base-Base interactions energy: -110.596
where: short stacking energy: -43.396
Base-Backbone interact. energy: -0.202
local terms energy: -46.693949
where:
bonds (distance) C4'-P energy: -12.051
bonds (distance) P-C4' energy: -7.057
flat angles C4'-P-C4' energy: -9.409
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -8.053
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -124.629041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.629041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.981172 (E_RNA)
where:
Base-Base interactions energy: -72.962
where: short stacking energy: -18.598
Base-Backbone interact. energy: -0.920
local terms energy: -53.098979
where:
bonds (distance) C4'-P energy: -12.523
bonds (distance) P-C4' energy: -13.879
flat angles C4'-P-C4' energy: -11.089
flat angles P-C4'-P energy: -8.953
tors. eta vs tors. theta energy: -6.656
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -225.466823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.466823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.781437 (E_RNA)
where:
Base-Base interactions energy: -151.940
where: short stacking energy: -68.416
Base-Backbone interact. energy: -0.447
local terms energy: -73.393562
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -15.292
flat angles P-C4'-P energy: -7.296
tors. eta vs tors. theta energy: -19.327
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: 2, replica: 7
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -262.672472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.672472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.729880 (E_RNA)
where:
Base-Base interactions energy: -177.601
where: short stacking energy: -81.208
Base-Backbone interact. energy: -0.009
local terms energy: -86.989995
where:
bonds (distance) C4'-P energy: -16.650
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -12.816
flat angles P-C4'-P energy: -13.270
tors. eta vs tors. theta energy: -26.060
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -211.752384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.752384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.768850 (E_RNA)
where:
Base-Base interactions energy: -142.521
where: short stacking energy: -61.835
Base-Backbone interact. energy: -0.294
local terms energy: -69.708013
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -18.313
flat angles C4'-P-C4' energy: -12.477
flat angles P-C4'-P energy: -10.140
tors. eta vs tors. theta energy: -14.087
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -197.146427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.146427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.651144 (E_RNA)
where:
Base-Base interactions energy: -133.923
where: short stacking energy: -53.256
Base-Backbone interact. energy: 0.489
local terms energy: -65.024959
where:
bonds (distance) C4'-P energy: -17.424
bonds (distance) P-C4' energy: -16.043
flat angles C4'-P-C4' energy: -14.850
flat angles P-C4'-P energy: -6.163
tors. eta vs tors. theta energy: -10.545
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -200.914141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.914141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.307496 (E_RNA)
where:
Base-Base interactions energy: -138.343
where: short stacking energy: -55.034
Base-Backbone interact. energy: -0.190
local terms energy: -64.282678
where:
bonds (distance) C4'-P energy: -17.582
bonds (distance) P-C4' energy: -11.593
flat angles C4'-P-C4' energy: -12.896
flat angles P-C4'-P energy: -10.336
tors. eta vs tors. theta energy: -11.876
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -180.131868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.131868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.526929 (E_RNA)
where:
Base-Base interactions energy: -124.409
where: short stacking energy: -54.659
Base-Backbone interact. energy: -0.037
local terms energy: -62.080870
where:
bonds (distance) C4'-P energy: -8.957
bonds (distance) P-C4' energy: -16.452
flat angles C4'-P-C4' energy: -17.107
flat angles P-C4'-P energy: -2.885
tors. eta vs tors. theta energy: -16.680
Dist. restrs. and SS energy: 6.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -157.791712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.791712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.235743 (E_RNA)
where:
Base-Base interactions energy: -105.684
where: short stacking energy: -36.216
Base-Backbone interact. energy: 1.048
local terms energy: -56.214117
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -18.033
flat angles C4'-P-C4' energy: -8.425
flat angles P-C4'-P energy: -8.109
tors. eta vs tors. theta energy: -6.945
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -151.998359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.998359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.880917 (E_RNA)
where:
Base-Base interactions energy: -101.740
where: short stacking energy: -38.508
Base-Backbone interact. energy: -0.399
local terms energy: -52.741623
where:
bonds (distance) C4'-P energy: -15.199
bonds (distance) P-C4' energy: -10.107
flat angles C4'-P-C4' energy: -10.616
flat angles P-C4'-P energy: -10.543
tors. eta vs tors. theta energy: -6.276
Dist. restrs. and SS energy: 2.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -264.332989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.332989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.612929 (E_RNA)
where:
Base-Base interactions energy: -178.900
where: short stacking energy: -87.396
Base-Backbone interact. energy: -0.002
local terms energy: -90.235462
where:
bonds (distance) C4'-P energy: -14.425
bonds (distance) P-C4' energy: -19.245
flat angles C4'-P-C4' energy: -15.819
flat angles P-C4'-P energy: -14.267
tors. eta vs tors. theta energy: -26.480
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.524 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -231.292226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.292226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.691017 (E_RNA)
where:
Base-Base interactions energy: -145.875
where: short stacking energy: -63.447
Base-Backbone interact. energy: -0.266
local terms energy: -85.550053
where:
bonds (distance) C4'-P energy: -17.535
bonds (distance) P-C4' energy: -19.692
flat angles C4'-P-C4' energy: -19.325
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -18.121
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -211.406736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.406736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.638994 (E_RNA)
where:
Base-Base interactions energy: -139.500
where: short stacking energy: -57.268
Base-Backbone interact. energy: 0.160
local terms energy: -72.298364
where:
bonds (distance) C4'-P energy: -14.504
bonds (distance) P-C4' energy: -18.724
flat angles C4'-P-C4' energy: -11.847
flat angles P-C4'-P energy: -13.191
tors. eta vs tors. theta energy: -14.033
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: 4
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -217.521013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.521013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.594974 (E_RNA)
where:
Base-Base interactions energy: -147.011
where: short stacking energy: -68.098
Base-Backbone interact. energy: -0.424
local terms energy: -71.215350
where:
bonds (distance) C4'-P energy: -15.526
bonds (distance) P-C4' energy: -10.479
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -11.292
tors. eta vs tors. theta energy: -18.020
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -184.901123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.901123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.944899 (E_RNA)
where:
Base-Base interactions energy: -118.957
where: short stacking energy: -46.130
Base-Backbone interact. energy: -0.194
local terms energy: -68.793648
where:
bonds (distance) C4'-P energy: -16.501
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -12.274
flat angles P-C4'-P energy: -9.430
tors. eta vs tors. theta energy: -14.207
Dist. restrs. and SS energy: 3.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -184.996786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.996786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.198625 (E_RNA)
where:
Base-Base interactions energy: -127.747
where: short stacking energy: -46.128
Base-Backbone interact. energy: 0.917
local terms energy: -59.004139
where:
bonds (distance) C4'-P energy: -17.167
bonds (distance) P-C4' energy: -14.472
flat angles C4'-P-C4' energy: -13.304
flat angles P-C4'-P energy: -6.457
tors. eta vs tors. theta energy: -7.605
Dist. restrs. and SS energy: 0.202 (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: 1
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -135.504890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.504890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.021331 (E_RNA)
where:
Base-Base interactions energy: -100.519
where: short stacking energy: -36.299
Base-Backbone interact. energy: -0.454
local terms energy: -36.048375
where:
bonds (distance) C4'-P energy: -9.180
bonds (distance) P-C4' energy: -7.164
flat angles C4'-P-C4' energy: -8.489
flat angles P-C4'-P energy: -3.241
tors. eta vs tors. theta energy: -7.975
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -161.176381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.176381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.618593 (E_RNA)
where:
Base-Base interactions energy: -112.769
where: short stacking energy: -43.590
Base-Backbone interact. energy: -0.449
local terms energy: -51.400707
where:
bonds (distance) C4'-P energy: -13.793
bonds (distance) P-C4' energy: -11.566
flat angles C4'-P-C4' energy: -17.158
flat angles P-C4'-P energy: 1.957
tors. eta vs tors. theta energy: -10.841
Dist. restrs. and SS energy: 3.442 (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: 7
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -264.503493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.593572 (E_RNA)
where:
Base-Base interactions energy: -175.889
where: short stacking energy: -82.171
Base-Backbone interact. energy: -0.056
local terms energy: -93.009102
where:
bonds (distance) C4'-P energy: -15.801
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -18.161
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -28.005
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.361 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -223.015916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.039444 (E_RNA)
where:
Base-Base interactions energy: -143.194
where: short stacking energy: -60.577
Base-Backbone interact. energy: -0.400
local terms energy: -79.445215
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -15.230
flat angles P-C4'-P energy: -13.467
tors. eta vs tors. theta energy: -15.174
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: 8
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -209.787570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.787570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.318140 (E_RNA)
where:
Base-Base interactions energy: -138.279
where: short stacking energy: -63.973
Base-Backbone interact. energy: -0.735
local terms energy: -71.303484
where:
bonds (distance) C4'-P energy: -13.635
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -14.094
flat angles P-C4'-P energy: -10.682
tors. eta vs tors. theta energy: -14.645
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -204.417890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.417890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.803787 (E_RNA)
where:
Base-Base interactions energy: -130.879
where: short stacking energy: -50.967
Base-Backbone interact. energy: -0.606
local terms energy: -73.936562
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -12.608
flat angles C4'-P-C4' energy: -16.540
flat angles P-C4'-P energy: -8.934
tors. eta vs tors. theta energy: -15.926
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -161.619296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.619296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.735405 (E_RNA)
where:
Base-Base interactions energy: -111.989
where: short stacking energy: -50.305
Base-Backbone interact. energy: -0.407
local terms energy: -55.338993
where:
bonds (distance) C4'-P energy: -9.773
bonds (distance) P-C4' energy: -14.009
flat angles C4'-P-C4' energy: -10.421
flat angles P-C4'-P energy: -9.999
tors. eta vs tors. theta energy: -11.137
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: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -160.955206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.955206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.232418 (E_RNA)
where:
Base-Base interactions energy: -119.164
where: short stacking energy: -48.251
Base-Backbone interact. energy: -0.378
local terms energy: -43.531182
where:
bonds (distance) C4'-P energy: -9.157
bonds (distance) P-C4' energy: -12.082
flat angles C4'-P-C4' energy: -4.192
flat angles P-C4'-P energy: -9.283
tors. eta vs tors. theta energy: -8.819
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -160.684163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.684163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.416337 (E_RNA)
where:
Base-Base interactions energy: -117.907
where: short stacking energy: -41.313
Base-Backbone interact. energy: -0.050
local terms energy: -49.459262
where:
bonds (distance) C4'-P energy: -15.958
bonds (distance) P-C4' energy: -14.547
flat angles C4'-P-C4' energy: -5.967
flat angles P-C4'-P energy: -6.231
tors. eta vs tors. theta energy: -6.756
Dist. restrs. and SS energy: 6.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -164.984663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.984663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.171512 (E_RNA)
where:
Base-Base interactions energy: -117.425
where: short stacking energy: -43.920
Base-Backbone interact. energy: -0.777
local terms energy: -48.969559
where:
bonds (distance) C4'-P energy: -9.975
bonds (distance) P-C4' energy: -11.639
flat angles C4'-P-C4' energy: -8.996
flat angles P-C4'-P energy: -11.216
tors. eta vs tors. theta energy: -7.143
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -258.870757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.870757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.531452 (E_RNA)
where:
Base-Base interactions energy: -170.660
where: short stacking energy: -85.716
Base-Backbone interact. energy: -0.035
local terms energy: -89.498132
where:
bonds (distance) C4'-P energy: -15.946
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -16.928
flat angles P-C4'-P energy: -11.216
tors. eta vs tors. theta energy: -26.109
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -229.900796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.900796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.044660 (E_RNA)
where:
Base-Base interactions energy: -149.567
where: short stacking energy: -64.761
Base-Backbone interact. energy: -0.114
local terms energy: -80.363263
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -18.359
flat angles P-C4'-P energy: -15.400
tors. eta vs tors. theta energy: -14.518
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -218.104939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.104939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.494671 (E_RNA)
where:
Base-Base interactions energy: -142.415
where: short stacking energy: -59.261
Base-Backbone interact. energy: -0.106
local terms energy: -75.974236
where:
bonds (distance) C4'-P energy: -15.114
bonds (distance) P-C4' energy: -15.443
flat angles C4'-P-C4' energy: -17.223
flat angles P-C4'-P energy: -11.232
tors. eta vs tors. theta energy: -16.962
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -214.443431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.443431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.587991 (E_RNA)
where:
Base-Base interactions energy: -144.837
where: short stacking energy: -58.154
Base-Backbone interact. energy: -0.366
local terms energy: -69.384255
where:
bonds (distance) C4'-P energy: -8.380
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -17.292
flat angles P-C4'-P energy: -11.477
tors. eta vs tors. theta energy: -13.126
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -172.593520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.593520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.797609 (E_RNA)
where:
Base-Base interactions energy: -111.535
where: short stacking energy: -42.133
Base-Backbone interact. energy: -0.498
local terms energy: -62.876908
where:
bonds (distance) C4'-P energy: -10.955
bonds (distance) P-C4' energy: -17.202
flat angles C4'-P-C4' energy: -14.832
flat angles P-C4'-P energy: -7.466
tors. eta vs tors. theta energy: -12.421
Dist. restrs. and SS energy: 2.204 (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: 6
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -150.116368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.116368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.673232 (E_RNA)
where:
Base-Base interactions energy: -99.242
where: short stacking energy: -34.912
Base-Backbone interact. energy: -0.253
local terms energy: -56.178362
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -6.932
flat angles P-C4'-P energy: -7.325
tors. eta vs tors. theta energy: -8.817
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -171.307063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.307063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.707381 (E_RNA)
where:
Base-Base interactions energy: -110.460
where: short stacking energy: -36.840
Base-Backbone interact. energy: -0.146
local terms energy: -61.101352
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -18.447
flat angles C4'-P-C4' energy: -13.943
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: -4.782
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: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -128.519473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.519473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.247870 (E_RNA)
where:
Base-Base interactions energy: -91.284
where: short stacking energy: -28.145
Base-Backbone interact. energy: -0.539
local terms energy: -47.387573
where:
bonds (distance) C4'-P energy: -13.304
bonds (distance) P-C4' energy: -17.923
flat angles C4'-P-C4' energy: -2.215
flat angles P-C4'-P energy: -2.836
tors. eta vs tors. theta energy: -11.110
Dist. restrs. and SS energy: 7.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.963 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -259.513109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.513109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.580956 (E_RNA)
where:
Base-Base interactions energy: -183.173
where: short stacking energy: -87.287
Base-Backbone interact. energy: -0.001
local terms energy: -78.134788
where:
bonds (distance) C4'-P energy: -10.503
bonds (distance) P-C4' energy: -18.389
flat angles C4'-P-C4' energy: -11.725
flat angles P-C4'-P energy: -10.890
tors. eta vs tors. theta energy: -26.628
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -214.428848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.513324 (E_RNA)
where:
Base-Base interactions energy: -136.794
where: short stacking energy: -61.760
Base-Backbone interact. energy: -0.279
local terms energy: -77.440908
where:
bonds (distance) C4'-P energy: -15.197
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -15.414
flat angles P-C4'-P energy: -11.049
tors. eta vs tors. theta energy: -18.777
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -204.993603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.993603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.166384 (E_RNA)
where:
Base-Base interactions energy: -136.866
where: short stacking energy: -57.066
Base-Backbone interact. energy: 0.810
local terms energy: -70.110050
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -18.329
flat angles C4'-P-C4' energy: -10.473
flat angles P-C4'-P energy: -11.628
tors. eta vs tors. theta energy: -12.200
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -186.239128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.239128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.226926 (E_RNA)
where:
Base-Base interactions energy: -128.641
where: short stacking energy: -56.009
Base-Backbone interact. energy: 0.639
local terms energy: -61.278393
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -9.635
flat angles C4'-P-C4' energy: -16.404
flat angles P-C4'-P energy: -2.388
tors. eta vs tors. theta energy: -15.213
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -214.365961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.365961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.636991 (E_RNA)
where:
Base-Base interactions energy: -139.974
where: short stacking energy: -54.615
Base-Backbone interact. energy: -0.347
local terms energy: -74.316110
where:
bonds (distance) C4'-P energy: -17.175
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -15.367
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -12.213
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: 6, replica: 3
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -187.006534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.006534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.034666 (E_RNA)
where:
Base-Base interactions energy: -125.106
where: short stacking energy: -52.556
Base-Backbone interact. energy: -0.517
local terms energy: -65.114624
where:
bonds (distance) C4'-P energy: -12.161
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -13.006
flat angles P-C4'-P energy: -6.894
tors. eta vs tors. theta energy: -13.071
Dist. restrs. and SS energy: 3.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -144.830787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.830787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.956838 (E_RNA)
where:
Base-Base interactions energy: -95.664
where: short stacking energy: -32.472
Base-Backbone interact. energy: -0.768
local terms energy: -54.525035
where:
bonds (distance) C4'-P energy: -8.815
bonds (distance) P-C4' energy: -19.711
flat angles C4'-P-C4' energy: -12.121
flat angles P-C4'-P energy: -8.751
tors. eta vs tors. theta energy: -5.127
Dist. restrs. and SS energy: 6.126 (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: 1
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -121.062789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.062789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.265474 (E_RNA)
where:
Base-Base interactions energy: -85.529
where: short stacking energy: -23.537
Base-Backbone interact. energy: -0.320
local terms energy: -45.004563
where:
bonds (distance) C4'-P energy: -13.704
bonds (distance) P-C4' energy: -14.824
flat angles C4'-P-C4' energy: -11.034
flat angles P-C4'-P energy: -0.336
tors. eta vs tors. theta energy: -5.108
Dist. restrs. and SS energy: 9.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -263.436265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.436265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.738366 (E_RNA)
where:
Base-Base interactions energy: -177.835
where: short stacking energy: -86.597
Base-Backbone interact. energy: -0.002
local terms energy: -87.220205
where:
bonds (distance) C4'-P energy: -14.292
bonds (distance) P-C4' energy: -18.589
flat angles C4'-P-C4' energy: -16.564
flat angles P-C4'-P energy: -11.996
tors. eta vs tors. theta energy: -25.778
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -213.921531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.921531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.060366 (E_RNA)
where:
Base-Base interactions energy: -145.706
where: short stacking energy: -59.221
Base-Backbone interact. energy: 0.087
local terms energy: -68.440915
where:
bonds (distance) C4'-P energy: -13.132
bonds (distance) P-C4' energy: -14.902
flat angles C4'-P-C4' energy: -13.430
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -15.088
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -208.992571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.992571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.299986 (E_RNA)
where:
Base-Base interactions energy: -139.048
where: short stacking energy: -57.270
Base-Backbone interact. energy: -0.243
local terms energy: -70.587590
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -16.803
flat angles P-C4'-P energy: -8.278
tors. eta vs tors. theta energy: -10.822
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -181.937242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.937242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.132743 (E_RNA)
where:
Base-Base interactions energy: -116.607
where: short stacking energy: -35.372
Base-Backbone interact. energy: -0.290
local terms energy: -66.235929
where:
bonds (distance) C4'-P energy: -15.468
bonds (distance) P-C4' energy: -20.774
flat angles C4'-P-C4' energy: -13.248
flat angles P-C4'-P energy: -9.070
tors. eta vs tors. theta energy: -7.676
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -204.773835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.773835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.304259 (E_RNA)
where:
Base-Base interactions energy: -133.400
where: short stacking energy: -57.749
Base-Backbone interact. energy: -0.096
local terms energy: -73.953552
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -15.803
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -14.221
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -191.943412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.943412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.601316 (E_RNA)
where:
Base-Base interactions energy: -125.574
where: short stacking energy: -48.363
Base-Backbone interact. energy: 2.210
local terms energy: -71.237613
where:
bonds (distance) C4'-P energy: -15.038
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -15.312
flat angles P-C4'-P energy: -11.593
tors. eta vs tors. theta energy: -10.685
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -138.771221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.771221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.053386 (E_RNA)
where:
Base-Base interactions energy: -85.890
where: short stacking energy: -34.784
Base-Backbone interact. energy: -0.682
local terms energy: -58.488186
where:
bonds (distance) C4'-P energy: -16.008
bonds (distance) P-C4' energy: -17.455
flat angles C4'-P-C4' energy: -11.862
flat angles P-C4'-P energy: -7.804
tors. eta vs tors. theta energy: -5.360
Dist. restrs. and SS energy: 6.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -140.839956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.839956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.750824 (E_RNA)
where:
Base-Base interactions energy: -92.832
where: short stacking energy: -33.533
Base-Backbone interact. energy: -0.646
local terms energy: -54.273136
where:
bonds (distance) C4'-P energy: -8.333
bonds (distance) P-C4' energy: -18.869
flat angles C4'-P-C4' energy: -9.303
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -5.775
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: 1, replica: 7
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -261.247887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.247887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.385874 (E_RNA)
where:
Base-Base interactions energy: -169.750
where: short stacking energy: -86.789
Base-Backbone interact. energy: -0.000
local terms energy: -92.549749
where:
bonds (distance) C4'-P energy: -13.493
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -18.559
flat angles P-C4'-P energy: -15.349
tors. eta vs tors. theta energy: -27.017
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -221.489387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.489387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.712558 (E_RNA)
where:
Base-Base interactions energy: -143.122
where: short stacking energy: -57.867
Base-Backbone interact. energy: -0.491
local terms energy: -78.099948
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -16.017
flat angles C4'-P-C4' energy: -18.544
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -13.182
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: 461
Temperature: 1.028571
Total energy: -199.458391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.458391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.849876 (E_RNA)
where:
Base-Base interactions energy: -129.111
where: short stacking energy: -50.394
Base-Backbone interact. energy: -0.402
local terms energy: -72.059302
where:
bonds (distance) C4'-P energy: -16.131
bonds (distance) P-C4' energy: -16.108
flat angles C4'-P-C4' energy: -16.719
flat angles P-C4'-P energy: -9.950
tors. eta vs tors. theta energy: -13.152
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -200.985917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.985917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.377593 (E_RNA)
where:
Base-Base interactions energy: -133.382
where: short stacking energy: -53.330
Base-Backbone interact. energy: -0.319
local terms energy: -67.677414
where:
bonds (distance) C4'-P energy: -17.406
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -14.939
flat angles P-C4'-P energy: -7.271
tors. eta vs tors. theta energy: -9.491
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -181.810219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.810219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.533317 (E_RNA)
where:
Base-Base interactions energy: -117.539
where: short stacking energy: -45.566
Base-Backbone interact. energy: -0.405
local terms energy: -65.589314
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -14.761
flat angles C4'-P-C4' energy: -16.774
flat angles P-C4'-P energy: -7.257
tors. eta vs tors. theta energy: -9.914
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: 6, replica: 4
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -187.505043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.505043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.278465 (E_RNA)
where:
Base-Base interactions energy: -122.266
where: short stacking energy: -49.321
Base-Backbone interact. energy: -0.361
local terms energy: -65.651925
where:
bonds (distance) C4'-P energy: -9.457
bonds (distance) P-C4' energy: -17.519
flat angles C4'-P-C4' energy: -13.992
flat angles P-C4'-P energy: -10.083
tors. eta vs tors. theta energy: -14.601
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -137.570867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.570867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.018987 (E_RNA)
where:
Base-Base interactions energy: -101.173
where: short stacking energy: -43.977
Base-Backbone interact. energy: -0.711
local terms energy: -38.134210
where:
bonds (distance) C4'-P energy: -13.469
bonds (distance) P-C4' energy: -10.579
flat angles C4'-P-C4' energy: -6.278
flat angles P-C4'-P energy: -1.649
tors. eta vs tors. theta energy: -6.158
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -153.301797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.301797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.655319 (E_RNA)
where:
Base-Base interactions energy: -104.152
where: short stacking energy: -38.175
Base-Backbone interact. energy: -0.423
local terms energy: -54.080232
where:
bonds (distance) C4'-P energy: -12.489
bonds (distance) P-C4' energy: -14.300
flat angles C4'-P-C4' energy: -13.647
flat angles P-C4'-P energy: -3.633
tors. eta vs tors. theta energy: -10.012
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -273.803374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.803374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.067023 (E_RNA)
where:
Base-Base interactions energy: -181.106
where: short stacking energy: -89.010
Base-Backbone interact. energy: -0.009
local terms energy: -93.121742
where:
bonds (distance) C4'-P energy: -18.355
bonds (distance) P-C4' energy: -15.631
flat angles C4'-P-C4' energy: -17.711
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -27.944
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -213.904835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.904835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.110569 (E_RNA)
where:
Base-Base interactions energy: -138.024
where: short stacking energy: -51.753
Base-Backbone interact. energy: -0.259
local terms energy: -75.827136
where:
bonds (distance) C4'-P energy: -17.055
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -17.627
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -12.387
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -221.776905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.776905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.245503 (E_RNA)
where:
Base-Base interactions energy: -143.863
where: short stacking energy: -63.805
Base-Backbone interact. energy: 0.041
local terms energy: -78.423578
where:
bonds (distance) C4'-P energy: -14.396
bonds (distance) P-C4' energy: -15.606
flat angles C4'-P-C4' energy: -18.041
flat angles P-C4'-P energy: -15.868
tors. eta vs tors. theta energy: -14.513
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: 2
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -206.530740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.530740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.650287 (E_RNA)
where:
Base-Base interactions energy: -142.700
where: short stacking energy: -59.240
Base-Backbone interact. energy: -0.344
local terms energy: -63.606233
where:
bonds (distance) C4'-P energy: -16.827
bonds (distance) P-C4' energy: -6.739
flat angles C4'-P-C4' energy: -18.209
flat angles P-C4'-P energy: -10.842
tors. eta vs tors. theta energy: -10.989
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -200.075370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.075370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.315860 (E_RNA)
where:
Base-Base interactions energy: -142.477
where: short stacking energy: -58.083
Base-Backbone interact. energy: -0.937
local terms energy: -56.901114
where:
bonds (distance) C4'-P energy: -5.117
bonds (distance) P-C4' energy: -12.271
flat angles C4'-P-C4' energy: -16.075
flat angles P-C4'-P energy: -7.560
tors. eta vs tors. theta energy: -15.878
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -175.941480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.941480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.387288 (E_RNA)
where:
Base-Base interactions energy: -119.975
where: short stacking energy: -50.177
Base-Backbone interact. energy: 1.247
local terms energy: -58.659401
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -11.150
flat angles P-C4'-P energy: -1.078
tors. eta vs tors. theta energy: -13.316
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: 7, replica: 6
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -157.582711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.582711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.402158 (E_RNA)
where:
Base-Base interactions energy: -101.973
where: short stacking energy: -44.076
Base-Backbone interact. energy: -0.066
local terms energy: -59.362863
where:
bonds (distance) C4'-P energy: -12.099
bonds (distance) P-C4' energy: -13.139
flat angles C4'-P-C4' energy: -11.645
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -9.384
Dist. restrs. and SS energy: 3.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -143.183384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.183384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.397590 (E_RNA)
where:
Base-Base interactions energy: -102.030
where: short stacking energy: -42.657
Base-Backbone interact. energy: -0.513
local terms energy: -42.854807
where:
bonds (distance) C4'-P energy: -8.878
bonds (distance) P-C4' energy: -10.734
flat angles C4'-P-C4' energy: -11.218
flat angles P-C4'-P energy: -0.833
tors. eta vs tors. theta energy: -11.191
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -269.287708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.433705 (E_RNA)
where:
Base-Base interactions energy: -180.114
where: short stacking energy: -87.157
Base-Backbone interact. energy: -0.003
local terms energy: -89.630216
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -17.258
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -27.249
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -216.122929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.122929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.293636 (E_RNA)
where:
Base-Base interactions energy: -141.774
where: short stacking energy: -58.961
Base-Backbone interact. energy: -0.061
local terms energy: -74.458733
where:
bonds (distance) C4'-P energy: -16.004
bonds (distance) P-C4' energy: -18.058
flat angles C4'-P-C4' energy: -16.284
flat angles P-C4'-P energy: -11.255
tors. eta vs tors. theta energy: -12.859
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -214.040190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.040190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.530666 (E_RNA)
where:
Base-Base interactions energy: -131.804
where: short stacking energy: -55.781
Base-Backbone interact. energy: -0.157
local terms energy: -82.569688
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -17.545
flat angles C4'-P-C4' energy: -19.028
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -12.918
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -215.473140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.473140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.638288 (E_RNA)
where:
Base-Base interactions energy: -141.159
where: short stacking energy: -59.857
Base-Backbone interact. energy: -0.547
local terms energy: -73.931401
where:
bonds (distance) C4'-P energy: -15.017
bonds (distance) P-C4' energy: -14.222
flat angles C4'-P-C4' energy: -16.452
flat angles P-C4'-P energy: -11.002
tors. eta vs tors. theta energy: -17.237
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -179.442595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.442595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.988603 (E_RNA)
where:
Base-Base interactions energy: -126.854
where: short stacking energy: -45.108
Base-Backbone interact. energy: -0.376
local terms energy: -53.518492
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -15.619
flat angles C4'-P-C4' energy: -5.337
flat angles P-C4'-P energy: -7.420
tors. eta vs tors. theta energy: -9.520
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -187.241098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.241098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.113192 (E_RNA)
where:
Base-Base interactions energy: -127.019
where: short stacking energy: -50.118
Base-Backbone interact. energy: 0.176
local terms energy: -61.701557
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -11.332
flat angles C4'-P-C4' energy: -13.650
flat angles P-C4'-P energy: -8.281
tors. eta vs tors. theta energy: -13.252
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -148.055789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.055789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.957051 (E_RNA)
where:
Base-Base interactions energy: -95.738
where: short stacking energy: -34.590
Base-Backbone interact. energy: 0.236
local terms energy: -58.455539
where:
bonds (distance) C4'-P energy: -11.825
bonds (distance) P-C4' energy: -19.394
flat angles C4'-P-C4' energy: -13.376
flat angles P-C4'-P energy: -6.637
tors. eta vs tors. theta energy: -7.223
Dist. restrs. and SS energy: 5.901 (S_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: 463
Temperature: 1.350000
Total energy: -170.914612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.914612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.735642 (E_RNA)
where:
Base-Base interactions energy: -115.470
where: short stacking energy: -43.568
Base-Backbone interact. energy: 1.381
local terms energy: -61.978626
where:
bonds (distance) C4'-P energy: -16.226
bonds (distance) P-C4' energy: -13.073
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -9.663
tors. eta vs tors. theta energy: -6.577
Dist. restrs. and SS energy: 3.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -277.019434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.019434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.100039 (E_RNA)
where:
Base-Base interactions energy: -181.003
where: short stacking energy: -88.460
Base-Backbone interact. energy: -0.000
local terms energy: -96.373551
where:
bonds (distance) C4'-P energy: -18.016
bonds (distance) P-C4' energy: -17.049
flat angles C4'-P-C4' energy: -19.278
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -26.869
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -225.321301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.321301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.623027 (E_RNA)
where:
Base-Base interactions energy: -147.046
where: short stacking energy: -62.215
Base-Backbone interact. energy: -0.145
local terms energy: -78.431449
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -15.780
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -14.642
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -219.360619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.360619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.968264 (E_RNA)
where:
Base-Base interactions energy: -140.181
where: short stacking energy: -58.804
Base-Backbone interact. energy: -0.156
local terms energy: -79.630972
where:
bonds (distance) C4'-P energy: -15.042
bonds (distance) P-C4' energy: -17.434
flat angles C4'-P-C4' energy: -18.169
flat angles P-C4'-P energy: -12.729
tors. eta vs tors. theta energy: -16.258
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -215.198331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.198331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.863429 (E_RNA)
where:
Base-Base interactions energy: -139.575
where: short stacking energy: -57.192
Base-Backbone interact. energy: -1.057
local terms energy: -75.231665
where:
bonds (distance) C4'-P energy: -14.642
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -14.868
flat angles P-C4'-P energy: -11.415
tors. eta vs tors. theta energy: -15.093
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -197.207917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.207917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.305127 (E_RNA)
where:
Base-Base interactions energy: -124.836
where: short stacking energy: -49.598
Base-Backbone interact. energy: -0.235
local terms energy: -73.841399
where:
bonds (distance) C4'-P energy: -14.087
bonds (distance) P-C4' energy: -16.954
flat angles C4'-P-C4' energy: -19.336
flat angles P-C4'-P energy: -9.533
tors. eta vs tors. theta energy: -13.932
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -194.489064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.489064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.925093 (E_RNA)
where:
Base-Base interactions energy: -130.990
where: short stacking energy: -52.846
Base-Backbone interact. energy: -0.107
local terms energy: -64.273656
where:
bonds (distance) C4'-P energy: -11.507
bonds (distance) P-C4' energy: -18.045
flat angles C4'-P-C4' energy: -14.399
flat angles P-C4'-P energy: -8.975
tors. eta vs tors. theta energy: -11.348
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -147.640200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.640200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.210399 (E_RNA)
where:
Base-Base interactions energy: -87.668
where: short stacking energy: -35.623
Base-Backbone interact. energy: -0.640
local terms energy: -60.902318
where:
bonds (distance) C4'-P energy: -13.449
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -13.658
flat angles P-C4'-P energy: -10.004
tors. eta vs tors. theta energy: -8.703
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -123.725881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.046605 (E_RNA)
where:
Base-Base interactions energy: -95.181
where: short stacking energy: -33.529
Base-Backbone interact. energy: -0.329
local terms energy: -39.537080
where:
bonds (distance) C4'-P energy: -6.966
bonds (distance) P-C4' energy: -12.714
flat angles C4'-P-C4' energy: -9.668
flat angles P-C4'-P energy: -6.016
tors. eta vs tors. theta energy: -4.173
Dist. restrs. and SS energy: 11.321 (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: 7
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -270.562246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.562246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.839471 (E_RNA)
where:
Base-Base interactions energy: -179.524
where: short stacking energy: -83.042
Base-Backbone interact. energy: -0.000
local terms energy: -92.897586
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -18.558
flat angles P-C4'-P energy: -11.247
tors. eta vs tors. theta energy: -26.615
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -217.340745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.340745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.535191 (E_RNA)
where:
Base-Base interactions energy: -147.682
where: short stacking energy: -62.996
Base-Backbone interact. energy: -0.155
local terms energy: -69.698528
where:
bonds (distance) C4'-P energy: -9.382
bonds (distance) P-C4' energy: -16.255
flat angles C4'-P-C4' energy: -18.376
flat angles P-C4'-P energy: -10.739
tors. eta vs tors. theta energy: -14.947
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: 3
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -211.604044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.604044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.899532 (E_RNA)
where:
Base-Base interactions energy: -130.961
where: short stacking energy: -55.201
Base-Backbone interact. energy: -0.243
local terms energy: -80.842698
where:
bonds (distance) C4'-P energy: -18.205
bonds (distance) P-C4' energy: -18.587
flat angles C4'-P-C4' energy: -18.592
flat angles P-C4'-P energy: -10.982
tors. eta vs tors. theta energy: -14.477
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -226.126129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.126129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.153775 (E_RNA)
where:
Base-Base interactions energy: -146.835
where: short stacking energy: -60.940
Base-Backbone interact. energy: -0.416
local terms energy: -78.902752
where:
bonds (distance) C4'-P energy: -14.595
bonds (distance) P-C4' energy: -17.569
flat angles C4'-P-C4' energy: -17.648
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -16.100
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -211.585216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.585216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.742617 (E_RNA)
where:
Base-Base interactions energy: -138.133
where: short stacking energy: -56.759
Base-Backbone interact. energy: 0.723
local terms energy: -74.478227
where:
bonds (distance) C4'-P energy: -14.075
bonds (distance) P-C4' energy: -15.596
flat angles C4'-P-C4' energy: -14.230
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -15.891
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -154.228190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.228190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.648675 (E_RNA)
where:
Base-Base interactions energy: -95.220
where: short stacking energy: -32.845
Base-Backbone interact. energy: -0.430
local terms energy: -59.998555
where:
bonds (distance) C4'-P energy: -13.631
bonds (distance) P-C4' energy: -19.984
flat angles C4'-P-C4' energy: -10.330
flat angles P-C4'-P energy: -8.363
tors. eta vs tors. theta energy: -7.690
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -173.857580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.362153 (E_RNA)
where:
Base-Base interactions energy: -113.920
where: short stacking energy: -37.740
Base-Backbone interact. energy: 0.268
local terms energy: -61.930551
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -8.930
flat angles P-C4'-P energy: -9.203
tors. eta vs tors. theta energy: -8.148
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -110.762289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.762289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.976782 (E_RNA)
where:
Base-Base interactions energy: -68.424
where: short stacking energy: -25.649
Base-Backbone interact. energy: -0.312
local terms energy: -52.240818
where:
bonds (distance) C4'-P energy: -13.817
bonds (distance) P-C4' energy: -17.367
flat angles C4'-P-C4' energy: -16.780
flat angles P-C4'-P energy: -6.622
tors. eta vs tors. theta energy: 2.346
Dist. restrs. and SS energy: 10.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -261.581511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.581511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.184210 (E_RNA)
where:
Base-Base interactions energy: -174.695
where: short stacking energy: -86.369
Base-Backbone interact. energy: -0.005
local terms energy: -88.113316
where:
bonds (distance) C4'-P energy: -12.072
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -18.467
flat angles P-C4'-P energy: -13.687
tors. eta vs tors. theta energy: -25.069
Dist. restrs. and SS energy: 0.603 (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: 8
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -214.511518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.511518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.688652 (E_RNA)
where:
Base-Base interactions energy: -135.035
where: short stacking energy: -49.556
Base-Backbone interact. energy: 0.173
local terms energy: -79.826491
where:
bonds (distance) C4'-P energy: -14.901
bonds (distance) P-C4' energy: -18.337
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -15.008
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: 4
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -213.209698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.209698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.531460 (E_RNA)
where:
Base-Base interactions energy: -137.052
where: short stacking energy: -52.904
Base-Backbone interact. energy: -0.426
local terms energy: -76.053431
where:
bonds (distance) C4'-P energy: -15.474
bonds (distance) P-C4' energy: -16.561
flat angles C4'-P-C4' energy: -15.938
flat angles P-C4'-P energy: -12.820
tors. eta vs tors. theta energy: -15.261
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: 3
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -203.836509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.836509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.915808 (E_RNA)
where:
Base-Base interactions energy: -135.096
where: short stacking energy: -50.769
Base-Backbone interact. energy: -0.571
local terms energy: -68.249152
where:
bonds (distance) C4'-P energy: -13.841
bonds (distance) P-C4' energy: -15.340
flat angles C4'-P-C4' energy: -18.987
flat angles P-C4'-P energy: -8.351
tors. eta vs tors. theta energy: -11.730
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -216.479468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.479468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.520176 (E_RNA)
where:
Base-Base interactions energy: -145.142
where: short stacking energy: -57.075
Base-Backbone interact. energy: -0.621
local terms energy: -71.151818
where:
bonds (distance) C4'-P energy: -14.530
bonds (distance) P-C4' energy: -15.779
flat angles C4'-P-C4' energy: -14.971
flat angles P-C4'-P energy: -9.978
tors. eta vs tors. theta energy: -15.894
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -152.303247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.303247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.263563 (E_RNA)
where:
Base-Base interactions energy: -99.409
where: short stacking energy: -29.762
Base-Backbone interact. energy: -0.228
local terms energy: -58.100752
where:
bonds (distance) C4'-P energy: -12.026
bonds (distance) P-C4' energy: -18.213
flat angles C4'-P-C4' energy: -10.220
flat angles P-C4'-P energy: -12.034
tors. eta vs tors. theta energy: -5.608
Dist. restrs. and SS energy: 4.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -176.206404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.206404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.993138 (E_RNA)
where:
Base-Base interactions energy: -118.756
where: short stacking energy: -39.957
Base-Backbone interact. energy: -0.376
local terms energy: -59.079647
where:
bonds (distance) C4'-P energy: -7.724
bonds (distance) P-C4' energy: -19.877
flat angles C4'-P-C4' energy: -6.430
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -15.318
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -114.548157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.548157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.552921 (E_RNA)
where:
Base-Base interactions energy: -84.389
where: short stacking energy: -28.148
Base-Backbone interact. energy: -0.150
local terms energy: -39.014654
where:
bonds (distance) C4'-P energy: -8.705
bonds (distance) P-C4' energy: -12.360
flat angles C4'-P-C4' energy: -8.503
flat angles P-C4'-P energy: -5.663
tors. eta vs tors. theta energy: -3.784
Dist. restrs. and SS energy: 9.005 (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: 7
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -267.767668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.767668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.126429 (E_RNA)
where:
Base-Base interactions energy: -178.684
where: short stacking energy: -90.151
Base-Backbone interact. energy: -0.003
local terms energy: -89.439309
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -19.358
flat angles C4'-P-C4' energy: -16.214
flat angles P-C4'-P energy: -10.690
tors. eta vs tors. theta energy: -25.921
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -224.554744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.554744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.582006 (E_RNA)
where:
Base-Base interactions energy: -141.120
where: short stacking energy: -57.452
Base-Backbone interact. energy: -0.478
local terms energy: -82.984889
where:
bonds (distance) C4'-P energy: -16.812
bonds (distance) P-C4' energy: -19.186
flat angles C4'-P-C4' energy: -16.391
flat angles P-C4'-P energy: -15.184
tors. eta vs tors. theta energy: -15.412
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -209.390631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.390631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.064690 (E_RNA)
where:
Base-Base interactions energy: -137.614
where: short stacking energy: -53.906
Base-Backbone interact. energy: -0.137
local terms energy: -72.313724
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -15.936
flat angles P-C4'-P energy: -8.619
tors. eta vs tors. theta energy: -12.297
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -217.043213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.043213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.362053 (E_RNA)
where:
Base-Base interactions energy: -154.843
where: short stacking energy: -65.199
Base-Backbone interact. energy: -0.362
local terms energy: -64.588120
where:
bonds (distance) C4'-P energy: -11.110
bonds (distance) P-C4' energy: -12.339
flat angles C4'-P-C4' energy: -15.027
flat angles P-C4'-P energy: -11.284
tors. eta vs tors. theta energy: -14.828
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -196.134818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.134818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.582823 (E_RNA)
where:
Base-Base interactions energy: -126.770
where: short stacking energy: -48.535
Base-Backbone interact. energy: -1.179
local terms energy: -68.634452
where:
bonds (distance) C4'-P energy: -12.713
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -17.034
flat angles P-C4'-P energy: -13.696
tors. eta vs tors. theta energy: -9.980
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: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -183.957379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.957379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.748600 (E_RNA)
where:
Base-Base interactions energy: -124.579
where: short stacking energy: -42.649
Base-Backbone interact. energy: -0.613
local terms energy: -61.505693
where:
bonds (distance) C4'-P energy: -13.235
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -11.264
flat angles P-C4'-P energy: -8.056
tors. eta vs tors. theta energy: -11.848
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -142.162272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.162272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.662578 (E_RNA)
where:
Base-Base interactions energy: -84.832
where: short stacking energy: -25.524
Base-Backbone interact. energy: -0.136
local terms energy: -60.853416
where:
bonds (distance) C4'-P energy: -13.150
bonds (distance) P-C4' energy: -17.514
flat angles C4'-P-C4' energy: -11.481
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -5.497
Dist. restrs. and SS energy: 3.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -143.498550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.498550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.948258 (E_RNA)
where:
Base-Base interactions energy: -85.846
where: short stacking energy: -26.167
Base-Backbone interact. energy: 0.650
local terms energy: -61.752192
where:
bonds (distance) C4'-P energy: -13.341
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -15.760
flat angles P-C4'-P energy: -9.369
tors. eta vs tors. theta energy: -7.169
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -266.394510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.394510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.682380 (E_RNA)
where:
Base-Base interactions energy: -170.921
where: short stacking energy: -83.467
Base-Backbone interact. energy: -0.000
local terms energy: -96.191413
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -18.223
flat angles C4'-P-C4' energy: -19.788
flat angles P-C4'-P energy: -15.095
tors. eta vs tors. theta energy: -24.499
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -231.579284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.579284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.662406 (E_RNA)
where:
Base-Base interactions energy: -147.435
where: short stacking energy: -65.187
Base-Backbone interact. energy: -0.404
local terms energy: -83.823674
where:
bonds (distance) C4'-P energy: -17.883
bonds (distance) P-C4' energy: -19.783
flat angles C4'-P-C4' energy: -14.845
flat angles P-C4'-P energy: -14.679
tors. eta vs tors. theta energy: -16.635
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: 5
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -227.642347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.642347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.963109 (E_RNA)
where:
Base-Base interactions energy: -152.026
where: short stacking energy: -63.041
Base-Backbone interact. energy: 0.285
local terms energy: -76.301664
where:
bonds (distance) C4'-P energy: -12.356
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -16.215
flat angles P-C4'-P energy: -11.195
tors. eta vs tors. theta energy: -16.249
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -207.408234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.408234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.638489 (E_RNA)
where:
Base-Base interactions energy: -137.408
where: short stacking energy: -58.784
Base-Backbone interact. energy: 0.127
local terms energy: -70.357777
where:
bonds (distance) C4'-P energy: -15.853
bonds (distance) P-C4' energy: -6.306
flat angles C4'-P-C4' energy: -18.006
flat angles P-C4'-P energy: -14.678
tors. eta vs tors. theta energy: -15.515
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: 5, replica: 2
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -188.257971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.257971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.969255 (E_RNA)
where:
Base-Base interactions energy: -124.065
where: short stacking energy: -42.171
Base-Backbone interact. energy: -0.869
local terms energy: -65.767311
where:
bonds (distance) C4'-P energy: -16.725
bonds (distance) P-C4' energy: -19.153
flat angles C4'-P-C4' energy: -13.266
flat angles P-C4'-P energy: -8.529
tors. eta vs tors. theta energy: -8.094
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -197.235027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.235027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.141402 (E_RNA)
where:
Base-Base interactions energy: -126.501
where: short stacking energy: -46.877
Base-Backbone interact. energy: -0.744
local terms energy: -70.897146
where:
bonds (distance) C4'-P energy: -14.161
bonds (distance) P-C4' energy: -20.631
flat angles C4'-P-C4' energy: -12.342
flat angles P-C4'-P energy: -9.802
tors. eta vs tors. theta energy: -13.962
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 468
Temperature: 1.285714
Total energy: -153.241942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.241942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.012640 (E_RNA)
where:
Base-Base interactions energy: -99.036
where: short stacking energy: -31.312
Base-Backbone interact. energy: -0.193
local terms energy: -57.783878
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -14.479
flat angles C4'-P-C4' energy: -15.716
flat angles P-C4'-P energy: -6.394
tors. eta vs tors. theta energy: -5.336
Dist. restrs. and SS energy: 3.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -128.013514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.013514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -131.950558 (E_RNA)
where:
Base-Base interactions energy: -75.584
where: short stacking energy: -38.391
Base-Backbone interact. energy: -0.157
local terms energy: -56.210138
where:
bonds (distance) C4'-P energy: -14.954
bonds (distance) P-C4' energy: -10.413
flat angles C4'-P-C4' energy: -13.013
flat angles P-C4'-P energy: -7.157
tors. eta vs tors. theta energy: -10.673
Dist. restrs. and SS energy: 3.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -278.126775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.126775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.641738 (E_RNA)
where:
Base-Base interactions energy: -181.447
where: short stacking energy: -88.954
Base-Backbone interact. energy: -0.000
local terms energy: -98.304076
where:
bonds (distance) C4'-P energy: -19.592
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -16.881
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -26.917
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -223.843757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.843757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.290452 (E_RNA)
where:
Base-Base interactions energy: -153.895
where: short stacking energy: -69.016
Base-Backbone interact. energy: -0.257
local terms energy: -70.138704
where:
bonds (distance) C4'-P energy: -13.440
bonds (distance) P-C4' energy: -11.209
flat angles C4'-P-C4' energy: -17.167
flat angles P-C4'-P energy: -10.359
tors. eta vs tors. theta energy: -17.963
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -222.743838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.743838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.905906 (E_RNA)
where:
Base-Base interactions energy: -142.716
where: short stacking energy: -55.987
Base-Backbone interact. energy: -0.571
local terms energy: -79.618527
where:
bonds (distance) C4'-P energy: -13.765
bonds (distance) P-C4' energy: -19.003
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -14.869
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: 2
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -215.261200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.261200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.506633 (E_RNA)
where:
Base-Base interactions energy: -136.269
where: short stacking energy: -53.332
Base-Backbone interact. energy: -0.637
local terms energy: -79.417846
where:
bonds (distance) C4'-P energy: -18.651
bonds (distance) P-C4' energy: -14.729
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -13.201
tors. eta vs tors. theta energy: -16.228
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -206.579503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.579503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.292188 (E_RNA)
where:
Base-Base interactions energy: -134.986
where: short stacking energy: -56.887
Base-Backbone interact. energy: 0.798
local terms energy: -73.732372
where:
bonds (distance) C4'-P energy: -14.674
bonds (distance) P-C4' energy: -13.899
flat angles C4'-P-C4' energy: -11.783
flat angles P-C4'-P energy: -14.089
tors. eta vs tors. theta energy: -19.288
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -203.684933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.684933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.978060 (E_RNA)
where:
Base-Base interactions energy: -131.749
where: short stacking energy: -50.878
Base-Backbone interact. energy: -0.335
local terms energy: -71.893769
where:
bonds (distance) C4'-P energy: -15.494
bonds (distance) P-C4' energy: -15.191
flat angles C4'-P-C4' energy: -13.235
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -15.785
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: 6
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -169.913756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.913756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.447855 (E_RNA)
where:
Base-Base interactions energy: -103.735
where: short stacking energy: -51.052
Base-Backbone interact. energy: -0.343
local terms energy: -71.514768
where:
bonds (distance) C4'-P energy: -13.837
bonds (distance) P-C4' energy: -14.666
flat angles C4'-P-C4' energy: -14.701
flat angles P-C4'-P energy: -14.673
tors. eta vs tors. theta energy: -13.638
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -123.754368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.754368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.089339 (E_RNA)
where:
Base-Base interactions energy: -83.274
where: short stacking energy: -32.492
Base-Backbone interact. energy: -1.199
local terms energy: -45.616735
where:
bonds (distance) C4'-P energy: -7.343
bonds (distance) P-C4' energy: -11.756
flat angles C4'-P-C4' energy: -10.848
flat angles P-C4'-P energy: -9.996
tors. eta vs tors. theta energy: -5.674
Dist. restrs. and SS energy: 6.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -274.679886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.679886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.360083 (E_RNA)
where:
Base-Base interactions energy: -187.703
where: short stacking energy: -93.420
Base-Backbone interact. energy: -0.001
local terms energy: -87.656280
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -13.164
flat angles C4'-P-C4' energy: -17.711
flat angles P-C4'-P energy: -13.460
tors. eta vs tors. theta energy: -27.377
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: 2, replica: 5
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -235.221717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.221717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.789183 (E_RNA)
where:
Base-Base interactions energy: -150.706
where: short stacking energy: -65.828
Base-Backbone interact. energy: 1.030
local terms energy: -86.114049
where:
bonds (distance) C4'-P energy: -16.662
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -21.723
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -213.521590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.521590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.606560 (E_RNA)
where:
Base-Base interactions energy: -138.541
where: short stacking energy: -57.292
Base-Backbone interact. energy: -0.407
local terms energy: -75.499232
where:
bonds (distance) C4'-P energy: -16.264
bonds (distance) P-C4' energy: -15.333
flat angles C4'-P-C4' energy: -19.492
flat angles P-C4'-P energy: -7.857
tors. eta vs tors. theta energy: -16.553
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -227.311568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.311568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.487578 (E_RNA)
where:
Base-Base interactions energy: -144.006
where: short stacking energy: -63.763
Base-Backbone interact. energy: 1.443
local terms energy: -84.924482
where:
bonds (distance) C4'-P energy: -17.690
bonds (distance) P-C4' energy: -17.627
flat angles C4'-P-C4' energy: -17.217
flat angles P-C4'-P energy: -12.986
tors. eta vs tors. theta energy: -19.404
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: 3
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -214.435455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.435455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.714450 (E_RNA)
where:
Base-Base interactions energy: -138.638
where: short stacking energy: -56.113
Base-Backbone interact. energy: -0.334
local terms energy: -75.741722
where:
bonds (distance) C4'-P energy: -13.915
bonds (distance) P-C4' energy: -15.073
flat angles C4'-P-C4' energy: -19.172
flat angles P-C4'-P energy: -13.389
tors. eta vs tors. theta energy: -14.192
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -196.871500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.871500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.312706 (E_RNA)
where:
Base-Base interactions energy: -134.667
where: short stacking energy: -57.791
Base-Backbone interact. energy: 0.626
local terms energy: -63.272299
where:
bonds (distance) C4'-P energy: -11.369
bonds (distance) P-C4' energy: -11.714
flat angles C4'-P-C4' energy: -15.290
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -17.900
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -162.523855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.523855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.073982 (E_RNA)
where:
Base-Base interactions energy: -107.197
where: short stacking energy: -43.510
Base-Backbone interact. energy: -0.370
local terms energy: -59.320530
where:
bonds (distance) C4'-P energy: -9.958
bonds (distance) P-C4' energy: -11.634
flat angles C4'-P-C4' energy: -14.811
flat angles P-C4'-P energy: -7.303
tors. eta vs tors. theta energy: -15.615
Dist. restrs. and SS energy: 3.550 (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: 1
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -120.053364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.053364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.448765 (E_RNA)
where:
Base-Base interactions energy: -84.534
where: short stacking energy: -24.313
Base-Backbone interact. energy: 0.631
local terms energy: -40.545275
where:
bonds (distance) C4'-P energy: -14.049
bonds (distance) P-C4' energy: -6.039
flat angles C4'-P-C4' energy: -9.989
flat angles P-C4'-P energy: -9.286
tors. eta vs tors. theta energy: -1.182
Dist. restrs. and SS energy: 4.395 (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: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -271.373110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.373110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.500729 (E_RNA)
where:
Base-Base interactions energy: -182.783
where: short stacking energy: -87.206
Base-Backbone interact. energy: -0.000
local terms energy: -88.717198
where:
bonds (distance) C4'-P energy: -18.087
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -15.759
flat angles P-C4'-P energy: -14.114
tors. eta vs tors. theta energy: -25.631
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: 2
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -220.218822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.218822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.093531 (E_RNA)
where:
Base-Base interactions energy: -139.319
where: short stacking energy: -59.561
Base-Backbone interact. energy: -0.312
local terms energy: -81.463237
where:
bonds (distance) C4'-P energy: -18.905
bonds (distance) P-C4' energy: -17.459
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -11.859
tors. eta vs tors. theta energy: -16.688
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: 3, replica: 5
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -236.060151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.060151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.192839 (E_RNA)
where:
Base-Base interactions energy: -145.677
where: short stacking energy: -65.542
Base-Backbone interact. energy: 0.077
local terms energy: -90.592982
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -20.601
flat angles C4'-P-C4' energy: -16.701
flat angles P-C4'-P energy: -11.676
tors. eta vs tors. theta energy: -21.444
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -208.931491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.931491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.259666 (E_RNA)
where:
Base-Base interactions energy: -145.093
where: short stacking energy: -65.171
Base-Backbone interact. energy: -0.414
local terms energy: -63.752273
where:
bonds (distance) C4'-P energy: -8.153
bonds (distance) P-C4' energy: -14.047
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -10.472
tors. eta vs tors. theta energy: -13.278
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -188.526643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.526643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.922702 (E_RNA)
where:
Base-Base interactions energy: -129.618
where: short stacking energy: -52.877
Base-Backbone interact. energy: -0.380
local terms energy: -59.924579
where:
bonds (distance) C4'-P energy: -12.579
bonds (distance) P-C4' energy: -18.607
flat angles C4'-P-C4' energy: -8.237
flat angles P-C4'-P energy: -8.662
tors. eta vs tors. theta energy: -11.839
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -138.261062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.261062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.623362 (E_RNA)
where:
Base-Base interactions energy: -92.644
where: short stacking energy: -26.970
Base-Backbone interact. energy: 1.122
local terms energy: -52.383530
where:
bonds (distance) C4'-P energy: -9.859
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -13.622
flat angles P-C4'-P energy: -7.575
tors. eta vs tors. theta energy: -4.925
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -202.276210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.276210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.400939 (E_RNA)
where:
Base-Base interactions energy: -127.241
where: short stacking energy: -51.816
Base-Backbone interact. energy: -0.225
local terms energy: -74.935036
where:
bonds (distance) C4'-P energy: -13.598
bonds (distance) P-C4' energy: -20.130
flat angles C4'-P-C4' energy: -16.286
flat angles P-C4'-P energy: -9.480
tors. eta vs tors. theta energy: -15.442
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: 8, replica: 1
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -108.311403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.311403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.185909 (E_RNA)
where:
Base-Base interactions energy: -78.353
where: short stacking energy: -29.551
Base-Backbone interact. energy: -0.526
local terms energy: -39.023071
where:
bonds (distance) C4'-P energy: -12.742
bonds (distance) P-C4' energy: -7.972
flat angles C4'-P-C4' energy: -8.851
flat angles P-C4'-P energy: -5.957
tors. eta vs tors. theta energy: -3.501
Dist. restrs. and SS energy: 8.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -276.674974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.674974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.844407 (E_RNA)
where:
Base-Base interactions energy: -184.554
where: short stacking energy: -89.579
Base-Backbone interact. energy: -0.001
local terms energy: -92.289096
where:
bonds (distance) C4'-P energy: -15.502
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -17.728
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -27.083
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: 2
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -210.712179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.712179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.382044 (E_RNA)
where:
Base-Base interactions energy: -134.692
where: short stacking energy: -51.675
Base-Backbone interact. energy: -0.318
local terms energy: -76.742236
where:
bonds (distance) C4'-P energy: -14.587
bonds (distance) P-C4' energy: -19.522
flat angles C4'-P-C4' energy: -16.532
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -14.190
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -234.706336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.706336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.901666 (E_RNA)
where:
Base-Base interactions energy: -164.666
where: short stacking energy: -68.374
Base-Backbone interact. energy: -0.422
local terms energy: -69.813522
where:
bonds (distance) C4'-P energy: -11.415
bonds (distance) P-C4' energy: -11.820
flat angles C4'-P-C4' energy: -13.766
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -21.577
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: 472
Temperature: 1.092857
Total energy: -202.079721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.079721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.363681 (E_RNA)
where:
Base-Base interactions energy: -131.224
where: short stacking energy: -51.710
Base-Backbone interact. energy: -0.342
local terms energy: -70.796927
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -16.105
flat angles P-C4'-P energy: -6.698
tors. eta vs tors. theta energy: -12.008
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: 5, replica: 6
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -145.054253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.054253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.871687 (E_RNA)
where:
Base-Base interactions energy: -103.381
where: short stacking energy: -35.093
Base-Backbone interact. energy: -0.537
local terms energy: -44.953143
where:
bonds (distance) C4'-P energy: -12.266
bonds (distance) P-C4' energy: -13.202
flat angles C4'-P-C4' energy: -6.990
flat angles P-C4'-P energy: -8.501
tors. eta vs tors. theta energy: -3.994
Dist. restrs. and SS energy: 3.817 (S_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: 472
Temperature: 1.221429
Total energy: -185.246807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.246807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.116368 (E_RNA)
where:
Base-Base interactions energy: -127.232
where: short stacking energy: -50.114
Base-Backbone interact. energy: -0.526
local terms energy: -58.358905
where:
bonds (distance) C4'-P energy: -14.051
bonds (distance) P-C4' energy: -15.539
flat angles C4'-P-C4' energy: -5.777
flat angles P-C4'-P energy: -8.949
tors. eta vs tors. theta energy: -14.042
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -145.296579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.296579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.985046 (E_RNA)
where:
Base-Base interactions energy: -91.416
where: short stacking energy: -35.185
Base-Backbone interact. energy: -0.447
local terms energy: -60.634990
where:
bonds (distance) C4'-P energy: -14.347
bonds (distance) P-C4' energy: -15.071
flat angles C4'-P-C4' energy: -17.261
flat angles P-C4'-P energy: -7.366
tors. eta vs tors. theta energy: -6.590
Dist. restrs. and SS energy: 6.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -107.343496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.343496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.650621 (E_RNA)
where:
Base-Base interactions energy: -63.078
where: short stacking energy: -28.064
Base-Backbone interact. energy: -0.977
local terms energy: -50.645620
where:
bonds (distance) C4'-P energy: -10.257
bonds (distance) P-C4' energy: -10.666
flat angles C4'-P-C4' energy: -12.113
flat angles P-C4'-P energy: -9.553
tors. eta vs tors. theta energy: -8.057
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -274.220633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.220633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.499379 (E_RNA)
where:
Base-Base interactions energy: -188.656
where: short stacking energy: -90.285
Base-Backbone interact. energy: -0.000
local terms energy: -85.842936
where:
bonds (distance) C4'-P energy: -14.780
bonds (distance) P-C4' energy: -19.489
flat angles C4'-P-C4' energy: -18.571
flat angles P-C4'-P energy: -5.833
tors. eta vs tors. theta energy: -27.170
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -250.679833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.679833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.774952 (E_RNA)
where:
Base-Base interactions energy: -167.390
where: short stacking energy: -74.124
Base-Backbone interact. energy: -0.323
local terms energy: -83.302982
where:
bonds (distance) C4'-P energy: -15.607
bonds (distance) P-C4' energy: -17.525
flat angles C4'-P-C4' energy: -14.947
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -21.950
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -217.324503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.324503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.623730 (E_RNA)
where:
Base-Base interactions energy: -136.016
where: short stacking energy: -52.568
Base-Backbone interact. energy: -0.480
local terms energy: -82.067075
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -17.991
flat angles P-C4'-P energy: -12.209
tors. eta vs tors. theta energy: -17.007
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -210.639094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.639094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.868190 (E_RNA)
where:
Base-Base interactions energy: -138.405
where: short stacking energy: -55.219
Base-Backbone interact. energy: 1.342
local terms energy: -73.805682
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -16.186
flat angles P-C4'-P energy: -12.634
tors. eta vs tors. theta energy: -14.083
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: 5, replica: 6
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -155.746947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.746947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.744285 (E_RNA)
where:
Base-Base interactions energy: -108.422
where: short stacking energy: -39.740
Base-Backbone interact. energy: 0.363
local terms energy: -52.684355
where:
bonds (distance) C4'-P energy: -11.858
bonds (distance) P-C4' energy: -11.435
flat angles C4'-P-C4' energy: -17.917
flat angles P-C4'-P energy: -4.277
tors. eta vs tors. theta energy: -7.197
Dist. restrs. and SS energy: 4.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -190.104535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.104535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.499057 (E_RNA)
where:
Base-Base interactions energy: -125.689
where: short stacking energy: -51.454
Base-Backbone interact. energy: -0.652
local terms energy: -65.157739
where:
bonds (distance) C4'-P energy: -12.230
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -12.541
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: -13.890
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -157.222803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.222803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.184420 (E_RNA)
where:
Base-Base interactions energy: -101.149
where: short stacking energy: -36.760
Base-Backbone interact. energy: 0.576
local terms energy: -63.850305
where:
bonds (distance) C4'-P energy: -15.817
bonds (distance) P-C4' energy: -14.625
flat angles C4'-P-C4' energy: -11.000
flat angles P-C4'-P energy: -10.181
tors. eta vs tors. theta energy: -12.228
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -127.818548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.836040 (E_RNA)
where:
Base-Base interactions energy: -81.830
where: short stacking energy: -30.642
Base-Backbone interact. energy: -0.341
local terms energy: -51.664518
where:
bonds (distance) C4'-P energy: -11.506
bonds (distance) P-C4' energy: -18.552
flat angles C4'-P-C4' energy: -12.306
flat angles P-C4'-P energy: -5.099
tors. eta vs tors. theta energy: -4.202
Dist. restrs. and SS energy: 6.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -275.977614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.977614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.112843 (E_RNA)
where:
Base-Base interactions energy: -177.895
where: short stacking energy: -84.735
Base-Backbone interact. energy: -0.000
local terms energy: -98.218011
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -20.002
flat angles C4'-P-C4' energy: -19.705
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -26.750
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -236.802110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.802110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.285356 (E_RNA)
where:
Base-Base interactions energy: -155.219
where: short stacking energy: -69.639
Base-Backbone interact. energy: -0.361
local terms energy: -82.355811
where:
bonds (distance) C4'-P energy: -13.306
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -17.880
flat angles P-C4'-P energy: -11.449
tors. eta vs tors. theta energy: -20.693
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.028571
Total energy: -220.620255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.620255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.763870 (E_RNA)
where:
Base-Base interactions energy: -151.397
where: short stacking energy: -62.589
Base-Backbone interact. energy: -0.505
local terms energy: -68.862249
where:
bonds (distance) C4'-P energy: -14.849
bonds (distance) P-C4' energy: -16.209
flat angles C4'-P-C4' energy: -10.789
flat angles P-C4'-P energy: -9.879
tors. eta vs tors. theta energy: -17.136
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -208.573839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.573839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.777335 (E_RNA)
where:
Base-Base interactions energy: -139.263
where: short stacking energy: -60.802
Base-Backbone interact. energy: -0.317
local terms energy: -69.196792
where:
bonds (distance) C4'-P energy: -14.467
bonds (distance) P-C4' energy: -14.725
flat angles C4'-P-C4' energy: -17.875
flat angles P-C4'-P energy: -9.299
tors. eta vs tors. theta energy: -12.831
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: 5, replica: 4
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -200.626680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.626680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.890797 (E_RNA)
where:
Base-Base interactions energy: -129.595
where: short stacking energy: -52.208
Base-Backbone interact. energy: -0.402
local terms energy: -70.893829
where:
bonds (distance) C4'-P energy: -15.573
bonds (distance) P-C4' energy: -14.694
flat angles C4'-P-C4' energy: -15.914
flat angles P-C4'-P energy: -11.106
tors. eta vs tors. theta energy: -13.607
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -162.559864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.559864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.869053 (E_RNA)
where:
Base-Base interactions energy: -106.117
where: short stacking energy: -34.371
Base-Backbone interact. energy: -0.241
local terms energy: -64.511426
where:
bonds (distance) C4'-P energy: -16.190
bonds (distance) P-C4' energy: -18.079
flat angles C4'-P-C4' energy: -12.555
flat angles P-C4'-P energy: -11.225
tors. eta vs tors. theta energy: -6.463
Dist. restrs. and SS energy: 8.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -167.213404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.213404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.423852 (E_RNA)
where:
Base-Base interactions energy: -105.088
where: short stacking energy: -30.529
Base-Backbone interact. energy: -0.160
local terms energy: -67.093788
where:
bonds (distance) C4'-P energy: -16.347
bonds (distance) P-C4' energy: -14.665
flat angles C4'-P-C4' energy: -14.959
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -9.789
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.917 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -114.746483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.746483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.896390 (E_RNA)
where:
Base-Base interactions energy: -81.986
where: short stacking energy: -38.486
Base-Backbone interact. energy: -0.569
local terms energy: -46.738876
where:
bonds (distance) C4'-P energy: -15.960
bonds (distance) P-C4' energy: -13.551
flat angles C4'-P-C4' energy: -9.766
flat angles P-C4'-P energy: -4.949
tors. eta vs tors. theta energy: -2.513
Dist. restrs. and SS energy: 14.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -273.717999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.717999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.935838 (E_RNA)
where:
Base-Base interactions energy: -182.434
where: short stacking energy: -86.229
Base-Backbone interact. energy: -0.146
local terms energy: -91.728290
where:
bonds (distance) C4'-P energy: -14.253
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -18.641
flat angles P-C4'-P energy: -12.829
tors. eta vs tors. theta energy: -26.907
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -242.803412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.803412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.062835 (E_RNA)
where:
Base-Base interactions energy: -160.504
where: short stacking energy: -69.360
Base-Backbone interact. energy: -1.141
local terms energy: -82.431020
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -14.934
flat angles P-C4'-P energy: -7.633
tors. eta vs tors. theta energy: -22.675
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -210.742154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.742154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.757163 (E_RNA)
where:
Base-Base interactions energy: -142.980
where: short stacking energy: -59.482
Base-Backbone interact. energy: -0.453
local terms energy: -67.324647
where:
bonds (distance) C4'-P energy: -11.947
bonds (distance) P-C4' energy: -13.788
flat angles C4'-P-C4' energy: -15.610
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -13.142
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: 4, replica: 4
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -215.864278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.864278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.483547 (E_RNA)
where:
Base-Base interactions energy: -142.598
where: short stacking energy: -56.816
Base-Backbone interact. energy: -0.460
local terms energy: -73.426533
where:
bonds (distance) C4'-P energy: -13.249
bonds (distance) P-C4' energy: -16.064
flat angles C4'-P-C4' energy: -19.241
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -14.144
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -199.887785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.887785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.966977 (E_RNA)
where:
Base-Base interactions energy: -132.629
where: short stacking energy: -53.297
Base-Backbone interact. energy: -0.290
local terms energy: -68.326201
where:
bonds (distance) C4'-P energy: -13.856
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -16.218
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -11.868
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -184.653906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.653906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.248998 (E_RNA)
where:
Base-Base interactions energy: -129.375
where: short stacking energy: -50.985
Base-Backbone interact. energy: -0.245
local terms energy: -56.771640
where:
bonds (distance) C4'-P energy: -10.025
bonds (distance) P-C4' energy: -11.787
flat angles C4'-P-C4' energy: -12.971
flat angles P-C4'-P energy: -12.313
tors. eta vs tors. theta energy: -9.675
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -134.912342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.912342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.077297 (E_RNA)
where:
Base-Base interactions energy: -83.354
where: short stacking energy: -28.400
Base-Backbone interact. energy: -0.307
local terms energy: -57.416564
where:
bonds (distance) C4'-P energy: -11.338
bonds (distance) P-C4' energy: -17.092
flat angles C4'-P-C4' energy: -15.563
flat angles P-C4'-P energy: -8.840
tors. eta vs tors. theta energy: -4.583
Dist. restrs. and SS energy: 6.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -116.612040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.612040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.750806 (E_RNA)
where:
Base-Base interactions energy: -67.349
where: short stacking energy: -19.998
Base-Backbone interact. energy: -0.785
local terms energy: -54.617282
where:
bonds (distance) C4'-P energy: -11.140
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -15.701
flat angles P-C4'-P energy: -7.394
tors. eta vs tors. theta energy: -2.482
Dist. restrs. and SS energy: 6.139 (S_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: 476
Temperature: 0.900000
Total energy: -275.583852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.583852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.607564 (E_RNA)
where:
Base-Base interactions energy: -188.097
where: short stacking energy: -88.522
Base-Backbone interact. energy: -0.000
local terms energy: -87.509885
where:
bonds (distance) C4'-P energy: -15.531
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -17.653
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -26.897
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -225.644601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.644601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.510451 (E_RNA)
where:
Base-Base interactions energy: -146.705
where: short stacking energy: -65.960
Base-Backbone interact. energy: -0.302
local terms energy: -80.599368
where:
bonds (distance) C4'-P energy: -15.934
bonds (distance) P-C4' energy: -18.195
flat angles C4'-P-C4' energy: -14.925
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -20.145
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -213.672063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.672063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.938233 (E_RNA)
where:
Base-Base interactions energy: -138.891
where: short stacking energy: -55.899
Base-Backbone interact. energy: -0.244
local terms energy: -74.802782
where:
bonds (distance) C4'-P energy: -16.529
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -12.323
flat angles P-C4'-P energy: -12.630
tors. eta vs tors. theta energy: -15.941
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -198.184759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.184759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.550316 (E_RNA)
where:
Base-Base interactions energy: -135.301
where: short stacking energy: -56.722
Base-Backbone interact. energy: -0.503
local terms energy: -62.746742
where:
bonds (distance) C4'-P energy: -10.944
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -17.082
flat angles P-C4'-P energy: -8.868
tors. eta vs tors. theta energy: -9.531
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -189.376342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.376342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.521929 (E_RNA)
where:
Base-Base interactions energy: -128.394
where: short stacking energy: -53.047
Base-Backbone interact. energy: -0.177
local terms energy: -66.281873
where:
bonds (distance) C4'-P energy: -12.505
bonds (distance) P-C4' energy: -16.061
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -8.548
tors. eta vs tors. theta energy: -12.482
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.331 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -196.536223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.536223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.435777 (E_RNA)
where:
Base-Base interactions energy: -137.770
where: short stacking energy: -50.836
Base-Backbone interact. energy: -1.886
local terms energy: -58.779425
where:
bonds (distance) C4'-P energy: -11.627
bonds (distance) P-C4' energy: -14.198
flat angles C4'-P-C4' energy: -14.998
flat angles P-C4'-P energy: -2.357
tors. eta vs tors. theta energy: -15.599
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -139.389101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.389101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.017590 (E_RNA)
where:
Base-Base interactions energy: -87.499
where: short stacking energy: -27.826
Base-Backbone interact. energy: -0.781
local terms energy: -55.738187
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -19.518
flat angles C4'-P-C4' energy: -4.281
flat angles P-C4'-P energy: -11.364
tors. eta vs tors. theta energy: -5.803
Dist. restrs. and SS energy: 4.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -124.842351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.842351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.737664 (E_RNA)
where:
Base-Base interactions energy: -84.707
where: short stacking energy: -38.955
Base-Backbone interact. energy: 1.117
local terms energy: -50.148197
where:
bonds (distance) C4'-P energy: -9.585
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -8.039
flat angles P-C4'-P energy: -8.525
tors. eta vs tors. theta energy: -4.222
Dist. restrs. and SS energy: 8.895 (S_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: 477
Temperature: 0.900000
Total energy: -274.609752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.609752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.039727 (E_RNA)
where:
Base-Base interactions energy: -184.420
where: short stacking energy: -88.441
Base-Backbone interact. energy: -0.001
local terms energy: -91.372006
where:
bonds (distance) C4'-P energy: -16.232
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -18.158
flat angles P-C4'-P energy: -12.590
tors. eta vs tors. theta energy: -26.463
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -234.075580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.075580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.333892 (E_RNA)
where:
Base-Base interactions energy: -161.805
where: short stacking energy: -70.047
Base-Backbone interact. energy: 2.110
local terms energy: -75.345608
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -12.662
flat angles C4'-P-C4' energy: -16.840
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -17.599
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -215.544094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.544094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.102805 (E_RNA)
where:
Base-Base interactions energy: -136.495
where: short stacking energy: -54.470
Base-Backbone interact. energy: -0.452
local terms energy: -79.155589
where:
bonds (distance) C4'-P energy: -16.277
bonds (distance) P-C4' energy: -16.565
flat angles C4'-P-C4' energy: -17.887
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -15.691
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -198.971229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.971229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.473420 (E_RNA)
where:
Base-Base interactions energy: -131.902
where: short stacking energy: -53.329
Base-Backbone interact. energy: -0.921
local terms energy: -66.650096
where:
bonds (distance) C4'-P energy: -15.118
bonds (distance) P-C4' energy: -18.397
flat angles C4'-P-C4' energy: -13.974
flat angles P-C4'-P energy: -9.905
tors. eta vs tors. theta energy: -9.255
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -190.427963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.427963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.845126 (E_RNA)
where:
Base-Base interactions energy: -130.438
where: short stacking energy: -52.908
Base-Backbone interact. energy: -0.100
local terms energy: -63.802769
where:
bonds (distance) C4'-P energy: -10.068
bonds (distance) P-C4' energy: -18.542
flat angles C4'-P-C4' energy: -15.251
flat angles P-C4'-P energy: -4.415
tors. eta vs tors. theta energy: -15.528
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -193.247017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.247017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.940813 (E_RNA)
where:
Base-Base interactions energy: -130.702
where: short stacking energy: -54.031
Base-Backbone interact. energy: -0.314
local terms energy: -62.924363
where:
bonds (distance) C4'-P energy: -8.493
bonds (distance) P-C4' energy: -16.548
flat angles C4'-P-C4' energy: -12.517
flat angles P-C4'-P energy: -10.201
tors. eta vs tors. theta energy: -15.166
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -136.906633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.906633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.695367 (E_RNA)
where:
Base-Base interactions energy: -91.955
where: short stacking energy: -32.009
Base-Backbone interact. energy: -0.117
local terms energy: -55.623164
where:
bonds (distance) C4'-P energy: -10.119
bonds (distance) P-C4' energy: -16.600
flat angles C4'-P-C4' energy: -16.242
flat angles P-C4'-P energy: -6.048
tors. eta vs tors. theta energy: -6.615
Dist. restrs. and SS energy: 10.789 (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: 1
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -123.911234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.911234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.384235 (E_RNA)
where:
Base-Base interactions energy: -80.099
where: short stacking energy: -29.562
Base-Backbone interact. energy: 0.489
local terms energy: -49.774029
where:
bonds (distance) C4'-P energy: -13.679
bonds (distance) P-C4' energy: -10.643
flat angles C4'-P-C4' energy: -5.151
flat angles P-C4'-P energy: -10.285
tors. eta vs tors. theta energy: -10.015
Dist. restrs. and SS energy: 5.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -263.642173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.642173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.835822 (E_RNA)
where:
Base-Base interactions energy: -170.645
where: short stacking energy: -79.995
Base-Backbone interact. energy: -0.001
local terms energy: -93.189158
where:
bonds (distance) C4'-P energy: -18.744
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -12.489
tors. eta vs tors. theta energy: -24.654
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -236.000857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.000857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.177369 (E_RNA)
where:
Base-Base interactions energy: -156.081
where: short stacking energy: -64.386
Base-Backbone interact. energy: -0.416
local terms energy: -79.679968
where:
bonds (distance) C4'-P energy: -10.336
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -15.202
flat angles P-C4'-P energy: -16.591
tors. eta vs tors. theta energy: -20.888
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: 4
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -206.654521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.654521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.719589 (E_RNA)
where:
Base-Base interactions energy: -135.727
where: short stacking energy: -53.684
Base-Backbone interact. energy: -0.194
local terms energy: -70.900716
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -17.450
flat angles C4'-P-C4' energy: -18.552
flat angles P-C4'-P energy: -7.374
tors. eta vs tors. theta energy: -11.660
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -199.797418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.797418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.010200 (E_RNA)
where:
Base-Base interactions energy: -130.149
where: short stacking energy: -48.765
Base-Backbone interact. energy: -0.147
local terms energy: -69.713882
where:
bonds (distance) C4'-P energy: -13.603
bonds (distance) P-C4' energy: -16.578
flat angles C4'-P-C4' energy: -13.838
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -13.701
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: 5, replica: 2
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -197.663512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.663512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.638344 (E_RNA)
where:
Base-Base interactions energy: -136.755
where: short stacking energy: -50.636
Base-Backbone interact. energy: 0.545
local terms energy: -62.427769
where:
bonds (distance) C4'-P energy: -10.926
bonds (distance) P-C4' energy: -15.082
flat angles C4'-P-C4' energy: -7.567
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -14.436
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -176.208314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.208314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.516393 (E_RNA)
where:
Base-Base interactions energy: -112.269
where: short stacking energy: -52.050
Base-Backbone interact. energy: -0.100
local terms energy: -68.230692
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -16.794
flat angles C4'-P-C4' energy: -14.020
flat angles P-C4'-P energy: -10.357
tors. eta vs tors. theta energy: -12.331
Dist. restrs. and SS energy: 4.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -160.832267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.832267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.944389 (E_RNA)
where:
Base-Base interactions energy: -107.205
where: short stacking energy: -41.588
Base-Backbone interact. energy: 0.040
local terms energy: -59.779731
where:
bonds (distance) C4'-P energy: -10.485
bonds (distance) P-C4' energy: -17.004
flat angles C4'-P-C4' energy: -14.719
flat angles P-C4'-P energy: -8.799
tors. eta vs tors. theta energy: -8.771
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -116.472661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.472661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.449421 (E_RNA)
where:
Base-Base interactions energy: -67.774
where: short stacking energy: -35.305
Base-Backbone interact. energy: -1.031
local terms energy: -56.643803
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -9.806
flat angles P-C4'-P energy: -6.973
tors. eta vs tors. theta energy: -8.318
Dist. restrs. and SS energy: 8.977 (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: 7
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -269.925624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.925624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.088011 (E_RNA)
where:
Base-Base interactions energy: -185.259
where: short stacking energy: -88.373
Base-Backbone interact. energy: -0.001
local terms energy: -85.081917
where:
bonds (distance) C4'-P energy: -13.116
bonds (distance) P-C4' energy: -15.902
flat angles C4'-P-C4' energy: -14.514
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -25.474
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -242.441043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.441043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.670216 (E_RNA)
where:
Base-Base interactions energy: -155.479
where: short stacking energy: -69.485
Base-Backbone interact. energy: -0.256
local terms energy: -87.199979
where:
bonds (distance) C4'-P energy: -17.457
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -18.196
flat angles P-C4'-P energy: -10.254
tors. eta vs tors. theta energy: -21.540
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -206.059653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.059653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.263801 (E_RNA)
where:
Base-Base interactions energy: -129.212
where: short stacking energy: -48.874
Base-Backbone interact. energy: -0.328
local terms energy: -76.724469
where:
bonds (distance) C4'-P energy: -14.190
bonds (distance) P-C4' energy: -19.521
flat angles C4'-P-C4' energy: -15.470
flat angles P-C4'-P energy: -12.568
tors. eta vs tors. theta energy: -14.974
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: 4, replica: 3
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -205.931717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.931717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.001448 (E_RNA)
where:
Base-Base interactions energy: -137.884
where: short stacking energy: -56.961
Base-Backbone interact. energy: -0.667
local terms energy: -67.450132
where:
bonds (distance) C4'-P energy: -12.525
bonds (distance) P-C4' energy: -17.670
flat angles C4'-P-C4' energy: -10.318
flat angles P-C4'-P energy: -9.627
tors. eta vs tors. theta energy: -17.310
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: 2
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -181.144740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.144740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.936408 (E_RNA)
where:
Base-Base interactions energy: -113.967
where: short stacking energy: -42.460
Base-Backbone interact. energy: -0.190
local terms energy: -68.102821
where:
bonds (distance) C4'-P energy: -14.826
bonds (distance) P-C4' energy: -18.856
flat angles C4'-P-C4' energy: -16.012
flat angles P-C4'-P energy: -8.816
tors. eta vs tors. theta energy: -9.593
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -183.114180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.114180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.238889 (E_RNA)
where:
Base-Base interactions energy: -120.138
where: short stacking energy: -43.623
Base-Backbone interact. energy: -0.321
local terms energy: -64.779153
where:
bonds (distance) C4'-P energy: -11.300
bonds (distance) P-C4' energy: -13.590
flat angles C4'-P-C4' energy: -18.389
flat angles P-C4'-P energy: -8.206
tors. eta vs tors. theta energy: -13.294
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -158.410906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.410906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.907350 (E_RNA)
where:
Base-Base interactions energy: -101.938
where: short stacking energy: -39.672
Base-Backbone interact. energy: -0.046
local terms energy: -61.922521
where:
bonds (distance) C4'-P energy: -8.460
bonds (distance) P-C4' energy: -15.560
flat angles C4'-P-C4' energy: -15.498
flat angles P-C4'-P energy: -10.884
tors. eta vs tors. theta energy: -11.520
Dist. restrs. and SS energy: 5.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -112.884167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.884167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.617346 (E_RNA)
where:
Base-Base interactions energy: -80.581
where: short stacking energy: -27.381
Base-Backbone interact. energy: -0.388
local terms energy: -39.648499
where:
bonds (distance) C4'-P energy: -11.375
bonds (distance) P-C4' energy: -13.189
flat angles C4'-P-C4' energy: -4.810
flat angles P-C4'-P energy: -8.166
tors. eta vs tors. theta energy: -2.109
Dist. restrs. and SS energy: 7.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -274.955403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.955403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.022223 (E_RNA)
where:
Base-Base interactions energy: -186.677
where: short stacking energy: -85.892
Base-Backbone interact. energy: -0.002
local terms energy: -88.343992
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -13.533
flat angles C4'-P-C4' energy: -17.932
flat angles P-C4'-P energy: -15.899
tors. eta vs tors. theta energy: -26.046
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: 5
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -246.234718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.234718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.309175 (E_RNA)
where:
Base-Base interactions energy: -166.806
where: short stacking energy: -73.455
Base-Backbone interact. energy: -0.426
local terms energy: -79.569099
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -14.236
flat angles C4'-P-C4' energy: -16.292
flat angles P-C4'-P energy: -13.059
tors. eta vs tors. theta energy: -21.209
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -213.870851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.870851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.230548 (E_RNA)
where:
Base-Base interactions energy: -140.197
where: short stacking energy: -62.249
Base-Backbone interact. energy: -0.621
local terms energy: -73.411912
where:
bonds (distance) C4'-P energy: -14.061
bonds (distance) P-C4' energy: -17.365
flat angles C4'-P-C4' energy: -14.541
flat angles P-C4'-P energy: -11.848
tors. eta vs tors. theta energy: -15.596
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: 4
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -201.402481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.402481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.751534 (E_RNA)
where:
Base-Base interactions energy: -134.010
where: short stacking energy: -54.844
Base-Backbone interact. energy: -0.479
local terms energy: -67.262554
where:
bonds (distance) C4'-P energy: -10.244
bonds (distance) P-C4' energy: -16.802
flat angles C4'-P-C4' energy: -16.866
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -10.075
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -189.179773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.179773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.246754 (E_RNA)
where:
Base-Base interactions energy: -118.230
where: short stacking energy: -49.043
Base-Backbone interact. energy: -0.289
local terms energy: -73.728048
where:
bonds (distance) C4'-P energy: -12.484
bonds (distance) P-C4' energy: -15.279
flat angles C4'-P-C4' energy: -18.825
flat angles P-C4'-P energy: -10.437
tors. eta vs tors. theta energy: -16.702
Dist. restrs. and SS energy: 3.067 (S_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: 480
Temperature: 1.221429
Total energy: -200.656930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.656930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.726427 (E_RNA)
where:
Base-Base interactions energy: -131.030
where: short stacking energy: -63.812
Base-Backbone interact. energy: -0.471
local terms energy: -74.065769
where:
bonds (distance) C4'-P energy: -13.213
bonds (distance) P-C4' energy: -13.244
flat angles C4'-P-C4' energy: -16.946
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: -19.804
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -115.829648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.829648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.485066 (E_RNA)
where:
Base-Base interactions energy: -78.835
where: short stacking energy: -23.098
Base-Backbone interact. energy: -0.546
local terms energy: -44.104255
where:
bonds (distance) C4'-P energy: -5.907
bonds (distance) P-C4' energy: -21.768
flat angles C4'-P-C4' energy: -10.303
flat angles P-C4'-P energy: -4.316
tors. eta vs tors. theta energy: -1.809
Dist. restrs. and SS energy: 7.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -123.959282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.959282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -129.973099 (E_RNA)
where:
Base-Base interactions energy: -85.986
where: short stacking energy: -31.673
Base-Backbone interact. energy: -0.062
local terms energy: -43.925418
where:
bonds (distance) C4'-P energy: -11.241
bonds (distance) P-C4' energy: -13.910
flat angles C4'-P-C4' energy: -12.350
flat angles P-C4'-P energy: -0.208
tors. eta vs tors. theta energy: -6.216
Dist. restrs. and SS energy: 6.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -271.331937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.331937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.543567 (E_RNA)
where:
Base-Base interactions energy: -186.730
where: short stacking energy: -91.119
Base-Backbone interact. energy: -0.001
local terms energy: -84.812702
where:
bonds (distance) C4'-P energy: -17.328
bonds (distance) P-C4' energy: -17.268
flat angles C4'-P-C4' energy: -14.007
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -25.166
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -216.259483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.259483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.349907 (E_RNA)
where:
Base-Base interactions energy: -144.335
where: short stacking energy: -60.784
Base-Backbone interact. energy: -1.087
local terms energy: -70.927105
where:
bonds (distance) C4'-P energy: -16.652
bonds (distance) P-C4' energy: -18.759
flat angles C4'-P-C4' energy: -12.824
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -11.062
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -229.894978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.894978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.654130 (E_RNA)
where:
Base-Base interactions energy: -144.933
where: short stacking energy: -61.146
Base-Backbone interact. energy: -1.025
local terms energy: -84.695313
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -12.697
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -21.531
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -198.528931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.528931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.964814 (E_RNA)
where:
Base-Base interactions energy: -127.295
where: short stacking energy: -42.800
Base-Backbone interact. energy: -0.387
local terms energy: -72.282808
where:
bonds (distance) C4'-P energy: -10.462
bonds (distance) P-C4' energy: -16.856
flat angles C4'-P-C4' energy: -19.344
flat angles P-C4'-P energy: -11.968
tors. eta vs tors. theta energy: -13.653
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -206.830515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.830515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.357302 (E_RNA)
where:
Base-Base interactions energy: -140.449
where: short stacking energy: -50.669
Base-Backbone interact. energy: -0.624
local terms energy: -66.283669
where:
bonds (distance) C4'-P energy: -12.872
bonds (distance) P-C4' energy: -16.437
flat angles C4'-P-C4' energy: -14.825
flat angles P-C4'-P energy: -9.559
tors. eta vs tors. theta energy: -12.591
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -207.251315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.251315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.481007 (E_RNA)
where:
Base-Base interactions energy: -138.595
where: short stacking energy: -55.426
Base-Backbone interact. energy: 0.172
local terms energy: -69.152067
where:
bonds (distance) C4'-P energy: -12.657
bonds (distance) P-C4' energy: -15.339
flat angles C4'-P-C4' energy: -15.844
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -14.035
Dist. restrs. and SS energy: 0.230 (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: 1
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -114.743987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.743987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.832513 (E_RNA)
where:
Base-Base interactions energy: -75.396
where: short stacking energy: -30.096
Base-Backbone interact. energy: -0.836
local terms energy: -47.600847
where:
bonds (distance) C4'-P energy: -11.883
bonds (distance) P-C4' energy: -12.488
flat angles C4'-P-C4' energy: -15.163
flat angles P-C4'-P energy: -5.090
tors. eta vs tors. theta energy: -2.977
Dist. restrs. and SS energy: 9.089 (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: 6
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -143.773952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.773952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.720149 (E_RNA)
where:
Base-Base interactions energy: -85.914
where: short stacking energy: -23.427
Base-Backbone interact. energy: -0.262
local terms energy: -64.544290
where:
bonds (distance) C4'-P energy: -20.151
bonds (distance) P-C4' energy: -10.234
flat angles C4'-P-C4' energy: -16.677
flat angles P-C4'-P energy: -12.449
tors. eta vs tors. theta energy: -5.034
Dist. restrs. and SS energy: 6.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -275.506868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.506868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.799326 (E_RNA)
where:
Base-Base interactions energy: -185.282
where: short stacking energy: -88.504
Base-Backbone interact. energy: -0.001
local terms energy: -91.346215
where:
bonds (distance) C4'-P energy: -15.184
bonds (distance) P-C4' energy: -18.411
flat angles C4'-P-C4' energy: -15.080
flat angles P-C4'-P energy: -13.895
tors. eta vs tors. theta energy: -28.777
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -200.086666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.086666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.929275 (E_RNA)
where:
Base-Base interactions energy: -133.192
where: short stacking energy: -46.962
Base-Backbone interact. energy: -0.659
local terms energy: -67.077684
where:
bonds (distance) C4'-P energy: -12.901
bonds (distance) P-C4' energy: -16.294
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -11.542
tors. eta vs tors. theta energy: -8.823
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -231.964671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.964671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.585599 (E_RNA)
where:
Base-Base interactions energy: -149.788
where: short stacking energy: -66.040
Base-Backbone interact. energy: -0.851
local terms energy: -81.946811
where:
bonds (distance) C4'-P energy: -17.435
bonds (distance) P-C4' energy: -20.438
flat angles C4'-P-C4' energy: -17.317
flat angles P-C4'-P energy: -9.887
tors. eta vs tors. theta energy: -16.870
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -196.904532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.904532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.921431 (E_RNA)
where:
Base-Base interactions energy: -125.396
where: short stacking energy: -53.339
Base-Backbone interact. energy: -0.702
local terms energy: -72.823661
where:
bonds (distance) C4'-P energy: -10.928
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -15.912
flat angles P-C4'-P energy: -10.002
tors. eta vs tors. theta energy: -18.633
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -196.357044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.357044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.072230 (E_RNA)
where:
Base-Base interactions energy: -127.552
where: short stacking energy: -56.324
Base-Backbone interact. energy: -0.371
local terms energy: -69.148981
where:
bonds (distance) C4'-P energy: -11.383
bonds (distance) P-C4' energy: -15.149
flat angles C4'-P-C4' energy: -17.085
flat angles P-C4'-P energy: -8.819
tors. eta vs tors. theta energy: -16.713
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -196.337181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.337181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.056721 (E_RNA)
where:
Base-Base interactions energy: -130.669
where: short stacking energy: -43.643
Base-Backbone interact. energy: -0.198
local terms energy: -66.329844
where:
bonds (distance) C4'-P energy: -16.877
bonds (distance) P-C4' energy: -16.809
flat angles C4'-P-C4' energy: -14.968
flat angles P-C4'-P energy: -5.351
tors. eta vs tors. theta energy: -12.324
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -152.462853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.462853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.993591 (E_RNA)
where:
Base-Base interactions energy: -96.751
where: short stacking energy: -36.510
Base-Backbone interact. energy: -0.460
local terms energy: -59.782784
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -12.580
flat angles C4'-P-C4' energy: -9.806
flat angles P-C4'-P energy: -6.845
tors. eta vs tors. theta energy: -12.153
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -107.959276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.959276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.656246 (E_RNA)
where:
Base-Base interactions energy: -70.280
where: short stacking energy: -19.016
Base-Backbone interact. energy: -0.366
local terms energy: -50.009849
where:
bonds (distance) C4'-P energy: -9.093
bonds (distance) P-C4' energy: -14.152
flat angles C4'-P-C4' energy: -15.782
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -1.211
Dist. restrs. and SS energy: 12.697 (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: 7
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -277.382244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.382244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.597534 (E_RNA)
where:
Base-Base interactions energy: -188.136
where: short stacking energy: -90.157
Base-Backbone interact. energy: -0.001
local terms energy: -89.609678
where:
bonds (distance) C4'-P energy: -11.838
bonds (distance) P-C4' energy: -16.961
flat angles C4'-P-C4' energy: -19.116
flat angles P-C4'-P energy: -13.433
tors. eta vs tors. theta energy: -28.262
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -219.881239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.628895 (E_RNA)
where:
Base-Base interactions energy: -153.645
where: short stacking energy: -65.733
Base-Backbone interact. energy: -0.287
local terms energy: -67.898205
where:
bonds (distance) C4'-P energy: -13.792
bonds (distance) P-C4' energy: -8.195
flat angles C4'-P-C4' energy: -17.504
flat angles P-C4'-P energy: -9.473
tors. eta vs tors. theta energy: -18.935
Dist. restrs. and SS energy: 1.748 (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: 3
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -205.115351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.115351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.618782 (E_RNA)
where:
Base-Base interactions energy: -133.773
where: short stacking energy: -52.752
Base-Backbone interact. energy: -0.403
local terms energy: -71.442196
where:
bonds (distance) C4'-P energy: -15.066
bonds (distance) P-C4' energy: -17.836
flat angles C4'-P-C4' energy: -17.003
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: -8.827
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -218.376317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.376317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.547079 (E_RNA)
where:
Base-Base interactions energy: -137.000
where: short stacking energy: -51.609
Base-Backbone interact. energy: -0.332
local terms energy: -81.214531
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -16.744
flat angles C4'-P-C4' energy: -17.643
flat angles P-C4'-P energy: -14.237
tors. eta vs tors. theta energy: -15.359
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -168.864935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.983761 (E_RNA)
where:
Base-Base interactions energy: -118.664
where: short stacking energy: -39.780
Base-Backbone interact. energy: 0.634
local terms energy: -52.342941
where:
bonds (distance) C4'-P energy: -16.094
bonds (distance) P-C4' energy: -10.464
flat angles C4'-P-C4' energy: -9.484
flat angles P-C4'-P energy: -7.284
tors. eta vs tors. theta energy: -9.017
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -169.618891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.618891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.042636 (E_RNA)
where:
Base-Base interactions energy: -107.826
where: short stacking energy: -43.291
Base-Backbone interact. energy: -0.150
local terms energy: -69.066642
where:
bonds (distance) C4'-P energy: -16.810
bonds (distance) P-C4' energy: -16.785
flat angles C4'-P-C4' energy: -16.414
flat angles P-C4'-P energy: -7.902
tors. eta vs tors. theta energy: -11.154
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: 7, replica: 2
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -189.716181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.057284 (E_RNA)
where:
Base-Base interactions energy: -123.293
where: short stacking energy: -45.831
Base-Backbone interact. energy: -0.271
local terms energy: -67.779650
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -19.060
flat angles C4'-P-C4' energy: -12.234
flat angles P-C4'-P energy: -9.630
tors. eta vs tors. theta energy: -12.741
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -126.913717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.913717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.767497 (E_RNA)
where:
Base-Base interactions energy: -75.424
where: short stacking energy: -31.032
Base-Backbone interact. energy: -0.051
local terms energy: -60.292833
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -20.070
flat angles C4'-P-C4' energy: -15.568
flat angles P-C4'-P energy: -4.564
tors. eta vs tors. theta energy: -3.377
Dist. restrs. and SS energy: 8.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -271.771989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.771989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.957231 (E_RNA)
where:
Base-Base interactions energy: -186.480
where: short stacking energy: -91.024
Base-Backbone interact. energy: -0.003
local terms energy: -85.474863
where:
bonds (distance) C4'-P energy: -10.332
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -18.391
flat angles P-C4'-P energy: -9.709
tors. eta vs tors. theta energy: -27.283
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: 5
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -229.373880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.373880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.742472 (E_RNA)
where:
Base-Base interactions energy: -150.683
where: short stacking energy: -65.858
Base-Backbone interact. energy: -0.243
local terms energy: -79.752325
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -13.668
flat angles C4'-P-C4' energy: -17.542
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -18.535
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -221.548452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.478736 (E_RNA)
where:
Base-Base interactions energy: -148.018
where: short stacking energy: -62.131
Base-Backbone interact. energy: 0.992
local terms energy: -75.452352
where:
bonds (distance) C4'-P energy: -15.389
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -9.642
flat angles P-C4'-P energy: -12.449
tors. eta vs tors. theta energy: -20.263
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: 4, replica: 3
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -195.565892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.565892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.739021 (E_RNA)
where:
Base-Base interactions energy: -132.749
where: short stacking energy: -45.860
Base-Backbone interact. energy: -1.157
local terms energy: -61.832802
where:
bonds (distance) C4'-P energy: -15.489
bonds (distance) P-C4' energy: -13.900
flat angles C4'-P-C4' energy: -11.627
flat angles P-C4'-P energy: -8.546
tors. eta vs tors. theta energy: -12.272
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -173.581770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.581770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.143353 (E_RNA)
where:
Base-Base interactions energy: -105.033
where: short stacking energy: -40.288
Base-Backbone interact. energy: -0.111
local terms energy: -73.999681
where:
bonds (distance) C4'-P energy: -19.696
bonds (distance) P-C4' energy: -13.337
flat angles C4'-P-C4' energy: -16.193
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -11.564
Dist. restrs. and SS energy: 5.562 (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: 8
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -167.453932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.453932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.146770 (E_RNA)
where:
Base-Base interactions energy: -116.616
where: short stacking energy: -42.591
Base-Backbone interact. energy: -0.187
local terms energy: -52.343782
where:
bonds (distance) C4'-P energy: -11.474
bonds (distance) P-C4' energy: -10.389
flat angles C4'-P-C4' energy: -9.347
flat angles P-C4'-P energy: -8.497
tors. eta vs tors. theta energy: -12.637
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -190.943684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.943684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.454346 (E_RNA)
where:
Base-Base interactions energy: -125.516
where: short stacking energy: -39.380
Base-Backbone interact. energy: 0.635
local terms energy: -66.746119
where:
bonds (distance) C4'-P energy: -12.069
bonds (distance) P-C4' energy: -17.183
flat angles C4'-P-C4' energy: -17.340
flat angles P-C4'-P energy: -10.140
tors. eta vs tors. theta energy: -10.013
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -123.379549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.379549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.833960 (E_RNA)
where:
Base-Base interactions energy: -85.222
where: short stacking energy: -28.934
Base-Backbone interact. energy: -0.224
local terms energy: -41.387763
where:
bonds (distance) C4'-P energy: -11.263
bonds (distance) P-C4' energy: -6.342
flat angles C4'-P-C4' energy: -11.624
flat angles P-C4'-P energy: -7.593
tors. eta vs tors. theta energy: -4.565
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -273.282527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.282527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.520320 (E_RNA)
where:
Base-Base interactions energy: -182.961
where: short stacking energy: -87.052
Base-Backbone interact. energy: -0.005
local terms energy: -90.554884
where:
bonds (distance) C4'-P energy: -13.585
bonds (distance) P-C4' energy: -15.729
flat angles C4'-P-C4' energy: -19.200
flat angles P-C4'-P energy: -13.779
tors. eta vs tors. theta energy: -28.261
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -229.618605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.618605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.717412 (E_RNA)
where:
Base-Base interactions energy: -150.372
where: short stacking energy: -63.442
Base-Backbone interact. energy: -0.528
local terms energy: -78.817187
where:
bonds (distance) C4'-P energy: -14.169
bonds (distance) P-C4' energy: -17.065
flat angles C4'-P-C4' energy: -16.771
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -18.859
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -219.966336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.966336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.013836 (E_RNA)
where:
Base-Base interactions energy: -144.136
where: short stacking energy: -54.137
Base-Backbone interact. energy: -0.332
local terms energy: -75.696318
where:
bonds (distance) C4'-P energy: -12.613
bonds (distance) P-C4' energy: -17.350
flat angles C4'-P-C4' energy: -15.896
flat angles P-C4'-P energy: -14.466
tors. eta vs tors. theta energy: -15.372
Dist. restrs. and SS energy: 0.047 (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: 485
Temperature: 1.092857
Total energy: -206.570785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.570785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.707819 (E_RNA)
where:
Base-Base interactions energy: -140.628
where: short stacking energy: -56.163
Base-Backbone interact. energy: -0.677
local terms energy: -65.402140
where:
bonds (distance) C4'-P energy: -13.048
bonds (distance) P-C4' energy: -12.041
flat angles C4'-P-C4' energy: -15.523
flat angles P-C4'-P energy: -11.586
tors. eta vs tors. theta energy: -13.203
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -167.523693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.523693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.020455 (E_RNA)
where:
Base-Base interactions energy: -105.975
where: short stacking energy: -38.480
Base-Backbone interact. energy: -0.084
local terms energy: -68.786806
where:
bonds (distance) C4'-P energy: -15.677
bonds (distance) P-C4' energy: -17.551
flat angles C4'-P-C4' energy: -12.554
flat angles P-C4'-P energy: -8.952
tors. eta vs tors. theta energy: -14.053
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -164.116001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.116001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.280002 (E_RNA)
where:
Base-Base interactions energy: -107.616
where: short stacking energy: -36.957
Base-Backbone interact. energy: -0.365
local terms energy: -59.606296
where:
bonds (distance) C4'-P energy: -13.412
bonds (distance) P-C4' energy: -15.170
flat angles C4'-P-C4' energy: -13.298
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -8.876
Dist. restrs. and SS energy: 3.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -188.868773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.868773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.503596 (E_RNA)
where:
Base-Base interactions energy: -129.011
where: short stacking energy: -54.447
Base-Backbone interact. energy: -0.373
local terms energy: -60.119649
where:
bonds (distance) C4'-P energy: -17.439
bonds (distance) P-C4' energy: -13.304
flat angles C4'-P-C4' energy: -11.316
flat angles P-C4'-P energy: -6.676
tors. eta vs tors. theta energy: -11.385
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: 8, replica: 1
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -190.332952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.332952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.593387 (E_RNA)
where:
Base-Base interactions energy: -130.888
where: short stacking energy: -49.128
Base-Backbone interact. energy: -0.016
local terms energy: -59.952547
where:
bonds (distance) C4'-P energy: -12.107
bonds (distance) P-C4' energy: -15.926
flat angles C4'-P-C4' energy: -12.583
flat angles P-C4'-P energy: -4.883
tors. eta vs tors. theta energy: -14.452
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -273.261999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.261999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.345257 (E_RNA)
where:
Base-Base interactions energy: -178.690
where: short stacking energy: -87.714
Base-Backbone interact. energy: -0.001
local terms energy: -94.653849
where:
bonds (distance) C4'-P energy: -18.737
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -17.699
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -27.375
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -216.836438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.836438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.480469 (E_RNA)
where:
Base-Base interactions energy: -144.600
where: short stacking energy: -64.264
Base-Backbone interact. energy: 1.760
local terms energy: -74.640425
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -17.328
flat angles C4'-P-C4' energy: -14.958
flat angles P-C4'-P energy: -9.859
tors. eta vs tors. theta energy: -16.864
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: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -213.480097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.480097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.198771 (E_RNA)
where:
Base-Base interactions energy: -132.602
where: short stacking energy: -51.310
Base-Backbone interact. energy: -0.398
local terms energy: -81.199322
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -14.675
flat angles C4'-P-C4' energy: -17.324
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -16.029
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: 4, replica: 3
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -214.847482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.847482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.963007 (E_RNA)
where:
Base-Base interactions energy: -137.527
where: short stacking energy: -56.294
Base-Backbone interact. energy: -0.424
local terms energy: -77.011962
where:
bonds (distance) C4'-P energy: -14.340
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -15.240
flat angles P-C4'-P energy: -13.499
tors. eta vs tors. theta energy: -14.420
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -183.978919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.978919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.834273 (E_RNA)
where:
Base-Base interactions energy: -122.118
where: short stacking energy: -50.541
Base-Backbone interact. energy: -0.348
local terms energy: -65.455443
where:
bonds (distance) C4'-P energy: -14.061
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -11.935
flat angles P-C4'-P energy: -8.042
tors. eta vs tors. theta energy: -14.200
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -174.245874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.245874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.379006 (E_RNA)
where:
Base-Base interactions energy: -120.657
where: short stacking energy: -43.369
Base-Backbone interact. energy: 0.596
local terms energy: -55.318065
where:
bonds (distance) C4'-P energy: -13.870
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -12.919
flat angles P-C4'-P energy: -5.177
tors. eta vs tors. theta energy: -7.214
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -183.320570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.320570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.071849 (E_RNA)
where:
Base-Base interactions energy: -118.761
where: short stacking energy: -38.054
Base-Backbone interact. energy: -0.176
local terms energy: -65.135337
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -17.775
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -2.525
tors. eta vs tors. theta energy: -12.415
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -155.518283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.110952 (E_RNA)
where:
Base-Base interactions energy: -102.862
where: short stacking energy: -38.483
Base-Backbone interact. energy: -0.130
local terms energy: -57.068754
where:
bonds (distance) C4'-P energy: -13.375
bonds (distance) P-C4' energy: -19.314
flat angles C4'-P-C4' energy: -7.229
flat angles P-C4'-P energy: -7.086
tors. eta vs tors. theta energy: -10.065
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -274.996693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.996693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.156489 (E_RNA)
where:
Base-Base interactions energy: -186.977
where: short stacking energy: -87.940
Base-Backbone interact. energy: -0.001
local terms energy: -88.179005
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -17.899
flat angles C4'-P-C4' energy: -19.843
flat angles P-C4'-P energy: -8.305
tors. eta vs tors. theta energy: -26.409
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -231.910318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.910318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.542959 (E_RNA)
where:
Base-Base interactions energy: -148.110
where: short stacking energy: -62.992
Base-Backbone interact. energy: -0.093
local terms energy: -84.957296
where:
bonds (distance) C4'-P energy: -17.274
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -18.934
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -16.649
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -223.712626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.712626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.715872 (E_RNA)
where:
Base-Base interactions energy: -142.878
where: short stacking energy: -58.635
Base-Backbone interact. energy: -0.785
local terms energy: -80.052713
where:
bonds (distance) C4'-P energy: -18.036
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -13.153
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -17.478
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -219.292116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.292116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.792866 (E_RNA)
where:
Base-Base interactions energy: -140.560
where: short stacking energy: -67.230
Base-Backbone interact. energy: 0.153
local terms energy: -79.385983
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -15.740
flat angles C4'-P-C4' energy: -13.804
flat angles P-C4'-P energy: -10.296
tors. eta vs tors. theta energy: -19.383
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -186.595407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.595407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.492504 (E_RNA)
where:
Base-Base interactions energy: -126.831
where: short stacking energy: -50.185
Base-Backbone interact. energy: 0.858
local terms energy: -64.520120
where:
bonds (distance) C4'-P energy: -13.528
bonds (distance) P-C4' energy: -16.055
flat angles C4'-P-C4' energy: -14.042
flat angles P-C4'-P energy: -4.643
tors. eta vs tors. theta energy: -16.252
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -194.133303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.133303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.321293 (E_RNA)
where:
Base-Base interactions energy: -135.662
where: short stacking energy: -55.484
Base-Backbone interact. energy: -0.298
local terms energy: -58.361057
where:
bonds (distance) C4'-P energy: -3.152
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -14.895
flat angles P-C4'-P energy: -9.602
tors. eta vs tors. theta energy: -14.248
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: 8
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -160.558272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.558272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.946559 (E_RNA)
where:
Base-Base interactions energy: -103.810
where: short stacking energy: -34.599
Base-Backbone interact. energy: -0.548
local terms energy: -57.588840
where:
bonds (distance) C4'-P energy: -12.633
bonds (distance) P-C4' energy: -17.382
flat angles C4'-P-C4' energy: -14.083
flat angles P-C4'-P energy: -6.749
tors. eta vs tors. theta energy: -6.741
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -161.697781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.697781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.851369 (E_RNA)
where:
Base-Base interactions energy: -112.078
where: short stacking energy: -47.214
Base-Backbone interact. energy: -0.369
local terms energy: -53.094022
where:
bonds (distance) C4'-P energy: -10.492
bonds (distance) P-C4' energy: -16.231
flat angles C4'-P-C4' energy: -7.225
flat angles P-C4'-P energy: -6.309
tors. eta vs tors. theta energy: -12.837
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -276.115635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.115635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.180917 (E_RNA)
where:
Base-Base interactions energy: -185.782
where: short stacking energy: -86.572
Base-Backbone interact. energy: -0.001
local terms energy: -90.398211
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -15.007
flat angles C4'-P-C4' energy: -18.170
flat angles P-C4'-P energy: -14.947
tors. eta vs tors. theta energy: -26.697
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -225.638413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.638413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.062271 (E_RNA)
where:
Base-Base interactions energy: -152.493
where: short stacking energy: -70.874
Base-Backbone interact. energy: -0.345
local terms energy: -73.223949
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -12.218
flat angles C4'-P-C4' energy: -17.116
flat angles P-C4'-P energy: -9.598
tors. eta vs tors. theta energy: -17.323
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -215.312891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.312891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.686182 (E_RNA)
where:
Base-Base interactions energy: -139.618
where: short stacking energy: -59.018
Base-Backbone interact. energy: -0.571
local terms energy: -75.497230
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -13.029
flat angles P-C4'-P energy: -12.163
tors. eta vs tors. theta energy: -16.939
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: 3
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -207.847299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.847299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.886193 (E_RNA)
where:
Base-Base interactions energy: -132.481
where: short stacking energy: -48.341
Base-Backbone interact. energy: -1.440
local terms energy: -73.965476
where:
bonds (distance) C4'-P energy: -15.051
bonds (distance) P-C4' energy: -16.123
flat angles C4'-P-C4' energy: -16.578
flat angles P-C4'-P energy: -11.688
tors. eta vs tors. theta energy: -14.525
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -198.611540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.611540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.758797 (E_RNA)
where:
Base-Base interactions energy: -129.516
where: short stacking energy: -50.627
Base-Backbone interact. energy: -0.542
local terms energy: -68.701243
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -17.139
flat angles C4'-P-C4' energy: -10.930
flat angles P-C4'-P energy: -12.621
tors. eta vs tors. theta energy: -11.805
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -159.225465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.225465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.079201 (E_RNA)
where:
Base-Base interactions energy: -105.327
where: short stacking energy: -47.718
Base-Backbone interact. energy: -0.021
local terms energy: -57.730682
where:
bonds (distance) C4'-P energy: -14.070
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -12.769
flat angles P-C4'-P energy: -2.507
tors. eta vs tors. theta energy: -11.742
Dist. restrs. and SS energy: 3.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -171.338180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.338180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.074903 (E_RNA)
where:
Base-Base interactions energy: -118.313
where: short stacking energy: -46.790
Base-Backbone interact. energy: 0.013
local terms energy: -53.960457
where:
bonds (distance) C4'-P energy: -15.126
bonds (distance) P-C4' energy: -9.789
flat angles C4'-P-C4' energy: -11.485
flat angles P-C4'-P energy: -5.416
tors. eta vs tors. theta energy: -12.146
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -156.091296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.091296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.240642 (E_RNA)
where:
Base-Base interactions energy: -104.879
where: short stacking energy: -39.380
Base-Backbone interact. energy: -0.374
local terms energy: -54.987508
where:
bonds (distance) C4'-P energy: -12.313
bonds (distance) P-C4' energy: -8.109
flat angles C4'-P-C4' energy: -17.034
flat angles P-C4'-P energy: -8.458
tors. eta vs tors. theta energy: -9.074
Dist. restrs. and SS energy: 4.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -275.559438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.559438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.865981 (E_RNA)
where:
Base-Base interactions energy: -178.980
where: short stacking energy: -84.596
Base-Backbone interact. energy: -0.000
local terms energy: -96.885389
where:
bonds (distance) C4'-P energy: -14.841
bonds (distance) P-C4' energy: -18.005
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -27.996
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -226.106551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.167152 (E_RNA)
where:
Base-Base interactions energy: -150.618
where: short stacking energy: -65.556
Base-Backbone interact. energy: -0.588
local terms energy: -74.960706
where:
bonds (distance) C4'-P energy: -14.075
bonds (distance) P-C4' energy: -13.658
flat angles C4'-P-C4' energy: -13.801
flat angles P-C4'-P energy: -13.662
tors. eta vs tors. theta energy: -19.765
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: 3, replica: 5
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -206.655623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.655623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.720273 (E_RNA)
where:
Base-Base interactions energy: -138.086
where: short stacking energy: -57.851
Base-Backbone interact. energy: -0.651
local terms energy: -67.983356
where:
bonds (distance) C4'-P energy: -13.523
bonds (distance) P-C4' energy: -12.981
flat angles C4'-P-C4' energy: -16.668
flat angles P-C4'-P energy: -11.724
tors. eta vs tors. theta energy: -13.088
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: 4, replica: 1
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -200.941608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.941608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.289499 (E_RNA)
where:
Base-Base interactions energy: -139.997
where: short stacking energy: -59.412
Base-Backbone interact. energy: -0.293
local terms energy: -60.999009
where:
bonds (distance) C4'-P energy: -17.664
bonds (distance) P-C4' energy: -10.077
flat angles C4'-P-C4' energy: -13.048
flat angles P-C4'-P energy: -6.569
tors. eta vs tors. theta energy: -13.641
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -196.032526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.032526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.437186 (E_RNA)
where:
Base-Base interactions energy: -123.531
where: short stacking energy: -40.979
Base-Backbone interact. energy: 1.043
local terms energy: -73.949285
where:
bonds (distance) C4'-P energy: -15.858
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -14.695
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -12.065
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -193.055355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.055355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.768708 (E_RNA)
where:
Base-Base interactions energy: -122.500
where: short stacking energy: -50.444
Base-Backbone interact. energy: 2.132
local terms energy: -75.081673
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -13.906
flat angles C4'-P-C4' energy: -16.989
flat angles P-C4'-P energy: -12.627
tors. eta vs tors. theta energy: -12.393
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -173.262866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.262866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.789253 (E_RNA)
where:
Base-Base interactions energy: -112.907
where: short stacking energy: -38.028
Base-Backbone interact. energy: -0.364
local terms energy: -61.517758
where:
bonds (distance) C4'-P energy: -13.395
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -11.988
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: -9.366
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: 8, replica: 8
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -143.968343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.968343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.773583 (E_RNA)
where:
Base-Base interactions energy: -94.977
where: short stacking energy: -37.427
Base-Backbone interact. energy: -1.418
local terms energy: -52.378427
where:
bonds (distance) C4'-P energy: -9.944
bonds (distance) P-C4' energy: -15.691
flat angles C4'-P-C4' energy: -12.799
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -3.813
Dist. restrs. and SS energy: 4.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -273.358294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.358294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.541240 (E_RNA)
where:
Base-Base interactions energy: -175.300
where: short stacking energy: -81.667
Base-Backbone interact. energy: -0.001
local terms energy: -98.239923
where:
bonds (distance) C4'-P energy: -17.655
bonds (distance) P-C4' energy: -19.309
flat angles C4'-P-C4' energy: -18.909
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -26.674
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: 4
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -225.752535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.752535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.906104 (E_RNA)
where:
Base-Base interactions energy: -147.684
where: short stacking energy: -63.357
Base-Backbone interact. energy: -0.306
local terms energy: -77.915202
where:
bonds (distance) C4'-P energy: -13.655
bonds (distance) P-C4' energy: -16.127
flat angles C4'-P-C4' energy: -18.927
flat angles P-C4'-P energy: -14.834
tors. eta vs tors. theta energy: -14.372
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: 490
Temperature: 1.028571
Total energy: -209.406972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.406972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.771019 (E_RNA)
where:
Base-Base interactions energy: -139.372
where: short stacking energy: -52.572
Base-Backbone interact. energy: -0.299
local terms energy: -70.100169
where:
bonds (distance) C4'-P energy: -14.456
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -17.465
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -10.806
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: 1
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -206.889774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.889774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.007356 (E_RNA)
where:
Base-Base interactions energy: -135.436
where: short stacking energy: -55.305
Base-Backbone interact. energy: -0.265
local terms energy: -71.306804
where:
bonds (distance) C4'-P energy: -16.421
bonds (distance) P-C4' energy: -14.573
flat angles C4'-P-C4' energy: -17.812
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -13.315
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -210.218830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.218830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.510181 (E_RNA)
where:
Base-Base interactions energy: -140.368
where: short stacking energy: -56.709
Base-Backbone interact. energy: -0.321
local terms energy: -74.402539
where:
bonds (distance) C4'-P energy: -13.861
bonds (distance) P-C4' energy: -14.520
flat angles C4'-P-C4' energy: -19.123
flat angles P-C4'-P energy: -10.432
tors. eta vs tors. theta energy: -16.466
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.581 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -210.284166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.284166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.426983 (E_RNA)
where:
Base-Base interactions energy: -143.807
where: short stacking energy: -54.132
Base-Backbone interact. energy: -0.509
local terms energy: -66.111812
where:
bonds (distance) C4'-P energy: -11.726
bonds (distance) P-C4' energy: -12.935
flat angles C4'-P-C4' energy: -13.978
flat angles P-C4'-P energy: -11.680
tors. eta vs tors. theta energy: -15.793
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: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -161.814203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.814203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.895326 (E_RNA)
where:
Base-Base interactions energy: -103.799
where: short stacking energy: -39.657
Base-Backbone interact. energy: -1.316
local terms energy: -62.069300
where:
bonds (distance) C4'-P energy: -13.952
bonds (distance) P-C4' energy: -9.597
flat angles C4'-P-C4' energy: -17.750
flat angles P-C4'-P energy: -7.673
tors. eta vs tors. theta energy: -13.098
Dist. restrs. and SS energy: 5.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -133.660180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.660180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.848040 (E_RNA)
where:
Base-Base interactions energy: -85.133
where: short stacking energy: -22.907
Base-Backbone interact. energy: -0.402
local terms energy: -55.312629
where:
bonds (distance) C4'-P energy: -9.022
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -15.618
flat angles P-C4'-P energy: -8.672
tors. eta vs tors. theta energy: -3.381
Dist. restrs. and SS energy: 7.188 (S_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: 491
Temperature: 0.900000
Total energy: -273.088843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.088843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.152605 (E_RNA)
where:
Base-Base interactions energy: -184.483
where: short stacking energy: -90.164
Base-Backbone interact. energy: -0.000
local terms energy: -88.668994
where:
bonds (distance) C4'-P energy: -12.709
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -15.165
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -25.689
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -217.659069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.659069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.903722 (E_RNA)
where:
Base-Base interactions energy: -142.286
where: short stacking energy: -60.691
Base-Backbone interact. energy: -0.307
local terms energy: -76.744683
where:
bonds (distance) C4'-P energy: -15.187
bonds (distance) P-C4' energy: -17.842
flat angles C4'-P-C4' energy: -13.774
flat angles P-C4'-P energy: -13.740
tors. eta vs tors. theta energy: -16.202
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -209.339204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.339204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.439190 (E_RNA)
where:
Base-Base interactions energy: -137.791
where: short stacking energy: -60.156
Base-Backbone interact. energy: -0.259
local terms energy: -71.389140
where:
bonds (distance) C4'-P energy: -17.345
bonds (distance) P-C4' energy: -18.348
flat angles C4'-P-C4' energy: -12.626
flat angles P-C4'-P energy: -6.344
tors. eta vs tors. theta energy: -16.726
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: 1
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -216.337107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.337107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.575886 (E_RNA)
where:
Base-Base interactions energy: -142.998
where: short stacking energy: -57.868
Base-Backbone interact. energy: -0.808
local terms energy: -72.769711
where:
bonds (distance) C4'-P energy: -19.212
bonds (distance) P-C4' energy: -14.968
flat angles C4'-P-C4' energy: -16.126
flat angles P-C4'-P energy: -7.448
tors. eta vs tors. theta energy: -15.015
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: 5, replica: 2
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -206.787913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.787913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.703079 (E_RNA)
where:
Base-Base interactions energy: -130.754
where: short stacking energy: -56.773
Base-Backbone interact. energy: 1.525
local terms energy: -81.043334
where:
bonds (distance) C4'-P energy: -16.936
bonds (distance) P-C4' energy: -17.320
flat angles C4'-P-C4' energy: -17.126
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -17.255
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -161.944677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.944677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.372278 (E_RNA)
where:
Base-Base interactions energy: -105.422
where: short stacking energy: -39.329
Base-Backbone interact. energy: 0.305
local terms energy: -61.255655
where:
bonds (distance) C4'-P energy: -16.007
bonds (distance) P-C4' energy: -19.376
flat angles C4'-P-C4' energy: -10.758
flat angles P-C4'-P energy: -7.526
tors. eta vs tors. theta energy: -7.589
Dist. restrs. and SS energy: 4.428 (S_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: 491
Temperature: 1.285714
Total energy: -184.985330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.985330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.831351 (E_RNA)
where:
Base-Base interactions energy: -124.581
where: short stacking energy: -42.405
Base-Backbone interact. energy: -0.566
local terms energy: -60.684656
where:
bonds (distance) C4'-P energy: -14.898
bonds (distance) P-C4' energy: -15.750
flat angles C4'-P-C4' energy: -12.424
flat angles P-C4'-P energy: -7.178
tors. eta vs tors. theta energy: -10.435
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: 8, replica: 8
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -131.674271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.674271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.037782 (E_RNA)
where:
Base-Base interactions energy: -82.574
where: short stacking energy: -24.826
Base-Backbone interact. energy: -0.513
local terms energy: -50.951193
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -10.570
flat angles C4'-P-C4' energy: -9.746
flat angles P-C4'-P energy: -6.829
tors. eta vs tors. theta energy: -7.641
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -272.075963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.075963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.485237 (E_RNA)
where:
Base-Base interactions energy: -180.514
where: short stacking energy: -89.848
Base-Backbone interact. energy: -0.000
local terms energy: -91.971119
where:
bonds (distance) C4'-P energy: -13.537
bonds (distance) P-C4' energy: -19.751
flat angles C4'-P-C4' energy: -16.952
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -27.598
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: 5
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -246.774177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.774177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.199174 (E_RNA)
where:
Base-Base interactions energy: -165.903
where: short stacking energy: -68.720
Base-Backbone interact. energy: -0.131
local terms energy: -81.165096
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -17.588
flat angles C4'-P-C4' energy: -17.216
flat angles P-C4'-P energy: -11.658
tors. eta vs tors. theta energy: -19.478
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: 3, replica: 1
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -226.429729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.429729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.579988 (E_RNA)
where:
Base-Base interactions energy: -149.225
where: short stacking energy: -61.634
Base-Backbone interact. energy: -0.304
local terms energy: -77.050051
where:
bonds (distance) C4'-P energy: -15.809
bonds (distance) P-C4' energy: -19.678
flat angles C4'-P-C4' energy: -13.444
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -17.568
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: 4, replica: 4
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -212.043008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.043008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.470567 (E_RNA)
where:
Base-Base interactions energy: -138.464
where: short stacking energy: -59.512
Base-Backbone interact. energy: -0.431
local terms energy: -73.576119
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -15.087
flat angles P-C4'-P energy: -11.525
tors. eta vs tors. theta energy: -16.259
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: 5, replica: 6
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -186.266738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.266738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.267614 (E_RNA)
where:
Base-Base interactions energy: -125.337
where: short stacking energy: -47.454
Base-Backbone interact. energy: -0.081
local terms energy: -63.655864
where:
bonds (distance) C4'-P energy: -14.348
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -10.561
flat angles P-C4'-P energy: -11.069
tors. eta vs tors. theta energy: -11.937
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -188.591793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.591793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.426693 (E_RNA)
where:
Base-Base interactions energy: -122.436
where: short stacking energy: -48.929
Base-Backbone interact. energy: 0.326
local terms energy: -67.315934
where:
bonds (distance) C4'-P energy: -12.116
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -13.611
flat angles P-C4'-P energy: -5.603
tors. eta vs tors. theta energy: -18.187
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -144.490867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.490867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.890623 (E_RNA)
where:
Base-Base interactions energy: -92.944
where: short stacking energy: -35.524
Base-Backbone interact. energy: -0.277
local terms energy: -54.096990
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -11.479
flat angles C4'-P-C4' energy: -9.338
flat angles P-C4'-P energy: -7.001
tors. eta vs tors. theta energy: -8.364
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -165.938641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.938641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.509490 (E_RNA)
where:
Base-Base interactions energy: -123.151
where: short stacking energy: -43.331
Base-Backbone interact. energy: 1.967
local terms energy: -45.325360
where:
bonds (distance) C4'-P energy: -9.284
bonds (distance) P-C4' energy: -12.325
flat angles C4'-P-C4' energy: -9.880
flat angles P-C4'-P energy: -3.339
tors. eta vs tors. theta energy: -10.498
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: 1, replica: 7
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -270.190551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.190551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.305145 (E_RNA)
where:
Base-Base interactions energy: -183.452
where: short stacking energy: -87.145
Base-Backbone interact. energy: -0.002
local terms energy: -86.850872
where:
bonds (distance) C4'-P energy: -17.905
bonds (distance) P-C4' energy: -13.669
flat angles C4'-P-C4' energy: -14.340
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -26.364
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -240.628637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.628637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.647637 (E_RNA)
where:
Base-Base interactions energy: -155.000
where: short stacking energy: -65.988
Base-Backbone interact. energy: -0.479
local terms energy: -85.168324
where:
bonds (distance) C4'-P energy: -13.689
bonds (distance) P-C4' energy: -17.330
flat angles C4'-P-C4' energy: -19.865
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -20.814
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -221.499979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.499979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.540349 (E_RNA)
where:
Base-Base interactions energy: -146.188
where: short stacking energy: -66.205
Base-Backbone interact. energy: -0.113
local terms energy: -75.239529
where:
bonds (distance) C4'-P energy: -13.244
bonds (distance) P-C4' energy: -13.452
flat angles C4'-P-C4' energy: -14.039
flat angles P-C4'-P energy: -13.521
tors. eta vs tors. theta energy: -20.984
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: 4, replica: 4
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -215.532819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.532819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.172491 (E_RNA)
where:
Base-Base interactions energy: -136.392
where: short stacking energy: -58.870
Base-Backbone interact. energy: 0.767
local terms energy: -80.547754
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -15.602
flat angles C4'-P-C4' energy: -18.314
flat angles P-C4'-P energy: -11.210
tors. eta vs tors. theta energy: -19.013
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -168.334555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.334555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.411100 (E_RNA)
where:
Base-Base interactions energy: -111.720
where: short stacking energy: -47.672
Base-Backbone interact. energy: 0.397
local terms energy: -65.088715
where:
bonds (distance) C4'-P energy: -14.381
bonds (distance) P-C4' energy: -18.476
flat angles C4'-P-C4' energy: -10.555
flat angles P-C4'-P energy: -9.442
tors. eta vs tors. theta energy: -12.235
Dist. restrs. and SS energy: 8.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -184.981121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.981121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.559153 (E_RNA)
where:
Base-Base interactions energy: -124.893
where: short stacking energy: -50.417
Base-Backbone interact. energy: -0.804
local terms energy: -62.861385
where:
bonds (distance) C4'-P energy: -17.319
bonds (distance) P-C4' energy: -12.073
flat angles C4'-P-C4' energy: -9.492
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -10.749
Dist. restrs. and SS energy: 3.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -137.052074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.052074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.026353 (E_RNA)
where:
Base-Base interactions energy: -98.502
where: short stacking energy: -34.733
Base-Backbone interact. energy: 0.328
local terms energy: -44.852128
where:
bonds (distance) C4'-P energy: -14.505
bonds (distance) P-C4' energy: -8.233
flat angles C4'-P-C4' energy: -12.986
flat angles P-C4'-P energy: -6.070
tors. eta vs tors. theta energy: -3.058
Dist. restrs. and SS energy: 5.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -190.613933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.613933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.246502 (E_RNA)
where:
Base-Base interactions energy: -128.752
where: short stacking energy: -51.723
Base-Backbone interact. energy: -0.474
local terms energy: -63.020959
where:
bonds (distance) C4'-P energy: -13.425
bonds (distance) P-C4' energy: -13.725
flat angles C4'-P-C4' energy: -18.690
flat angles P-C4'-P energy: -7.667
tors. eta vs tors. theta energy: -9.514
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -281.615226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.615226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.225509 (E_RNA)
where:
Base-Base interactions energy: -190.147
where: short stacking energy: -90.045
Base-Backbone interact. energy: -0.003
local terms energy: -92.076438
where:
bonds (distance) C4'-P energy: -18.065
bonds (distance) P-C4' energy: -15.521
flat angles C4'-P-C4' energy: -17.325
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -27.956
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -229.151712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.151712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.732178 (E_RNA)
where:
Base-Base interactions energy: -152.277
where: short stacking energy: -67.733
Base-Backbone interact. energy: -0.422
local terms energy: -77.032620
where:
bonds (distance) C4'-P energy: -18.198
bonds (distance) P-C4' energy: -18.246
flat angles C4'-P-C4' energy: -12.207
flat angles P-C4'-P energy: -8.730
tors. eta vs tors. theta energy: -19.651
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -211.109577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.109577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.626310 (E_RNA)
where:
Base-Base interactions energy: -139.238
where: short stacking energy: -60.491
Base-Backbone interact. energy: -0.426
local terms energy: -71.963131
where:
bonds (distance) C4'-P energy: -13.569
bonds (distance) P-C4' energy: -15.451
flat angles C4'-P-C4' energy: -14.639
flat angles P-C4'-P energy: -8.689
tors. eta vs tors. theta energy: -19.616
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -228.058718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.058718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.646732 (E_RNA)
where:
Base-Base interactions energy: -155.356
where: short stacking energy: -71.714
Base-Backbone interact. energy: -0.384
local terms energy: -72.906661
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -12.599
flat angles C4'-P-C4' energy: -15.722
flat angles P-C4'-P energy: -9.838
tors. eta vs tors. theta energy: -17.959
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -195.626085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.626085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.072354 (E_RNA)
where:
Base-Base interactions energy: -123.920
where: short stacking energy: -49.976
Base-Backbone interact. energy: 1.195
local terms energy: -74.545203
where:
bonds (distance) C4'-P energy: -15.221
bonds (distance) P-C4' energy: -18.459
flat angles C4'-P-C4' energy: -15.613
flat angles P-C4'-P energy: -13.676
tors. eta vs tors. theta energy: -11.578
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -146.069558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.069558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.953288 (E_RNA)
where:
Base-Base interactions energy: -86.943
where: short stacking energy: -34.887
Base-Backbone interact. energy: -0.189
local terms energy: -65.535136
where:
bonds (distance) C4'-P energy: -19.618
bonds (distance) P-C4' energy: -17.216
flat angles C4'-P-C4' energy: -13.720
flat angles P-C4'-P energy: -8.533
tors. eta vs tors. theta energy: -6.448
Dist. restrs. and SS energy: 5.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -178.433567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.433567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.549085 (E_RNA)
where:
Base-Base interactions energy: -116.555
where: short stacking energy: -51.411
Base-Backbone interact. energy: -0.863
local terms energy: -62.131204
where:
bonds (distance) C4'-P energy: -14.766
bonds (distance) P-C4' energy: -14.750
flat angles C4'-P-C4' energy: -12.790
flat angles P-C4'-P energy: -8.070
tors. eta vs tors. theta energy: -11.756
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -132.642789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.642789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.031116 (E_RNA)
where:
Base-Base interactions energy: -84.110
where: short stacking energy: -21.335
Base-Backbone interact. energy: -0.862
local terms energy: -50.059172
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -14.390
flat angles C4'-P-C4' energy: -11.616
flat angles P-C4'-P energy: -11.366
tors. eta vs tors. theta energy: 2.360
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: 1, replica: 7
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -272.092146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.092146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.164101 (E_RNA)
where:
Base-Base interactions energy: -185.820
where: short stacking energy: -93.100
Base-Backbone interact. energy: -0.004
local terms energy: -86.339921
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -15.654
flat angles C4'-P-C4' energy: -16.295
flat angles P-C4'-P energy: -11.600
tors. eta vs tors. theta energy: -25.794
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: 4
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -216.985128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.985128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.106082 (E_RNA)
where:
Base-Base interactions energy: -145.571
where: short stacking energy: -63.959
Base-Backbone interact. energy: -0.755
local terms energy: -70.779936
where:
bonds (distance) C4'-P energy: -14.905
bonds (distance) P-C4' energy: -15.648
flat angles C4'-P-C4' energy: -17.834
flat angles P-C4'-P energy: -9.766
tors. eta vs tors. theta energy: -12.626
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: 3, replica: 1
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -218.171777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.171777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.653077 (E_RNA)
where:
Base-Base interactions energy: -143.383
where: short stacking energy: -61.156
Base-Backbone interact. energy: -0.227
local terms energy: -75.603065
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -15.288
flat angles C4'-P-C4' energy: -15.646
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -15.874
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -218.065701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.065701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.132614 (E_RNA)
where:
Base-Base interactions energy: -146.036
where: short stacking energy: -56.713
Base-Backbone interact. energy: -0.287
local terms energy: -73.038973
where:
bonds (distance) C4'-P energy: -13.333
bonds (distance) P-C4' energy: -17.911
flat angles C4'-P-C4' energy: -14.314
flat angles P-C4'-P energy: -12.250
tors. eta vs tors. theta energy: -15.231
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -191.275764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.275764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.221348 (E_RNA)
where:
Base-Base interactions energy: -124.572
where: short stacking energy: -49.503
Base-Backbone interact. energy: 0.478
local terms energy: -71.127722
where:
bonds (distance) C4'-P energy: -15.855
bonds (distance) P-C4' energy: -14.727
flat angles C4'-P-C4' energy: -16.230
flat angles P-C4'-P energy: -8.118
tors. eta vs tors. theta energy: -16.198
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -175.398532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.642465 (E_RNA)
where:
Base-Base interactions energy: -114.031
where: short stacking energy: -42.232
Base-Backbone interact. energy: -0.495
local terms energy: -63.116442
where:
bonds (distance) C4'-P energy: -17.022
bonds (distance) P-C4' energy: -10.384
flat angles C4'-P-C4' energy: -17.906
flat angles P-C4'-P energy: -7.712
tors. eta vs tors. theta energy: -10.093
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -165.182260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.182260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.235000 (E_RNA)
where:
Base-Base interactions energy: -105.163
where: short stacking energy: -42.415
Base-Backbone interact. energy: -0.759
local terms energy: -64.312766
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -6.702
flat angles C4'-P-C4' energy: -16.501
flat angles P-C4'-P energy: -13.748
tors. eta vs tors. theta energy: -7.861
Dist. restrs. and SS energy: 5.053 (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: 8
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -162.075388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.075388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.654127 (E_RNA)
where:
Base-Base interactions energy: -106.715
where: short stacking energy: -42.229
Base-Backbone interact. energy: 0.146
local terms energy: -56.085166
where:
bonds (distance) C4'-P energy: -11.926
bonds (distance) P-C4' energy: -11.523
flat angles C4'-P-C4' energy: -13.448
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -10.750
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -273.479534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.479534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.514828 (E_RNA)
where:
Base-Base interactions energy: -179.426
where: short stacking energy: -87.687
Base-Backbone interact. energy: -0.000
local terms energy: -94.088192
where:
bonds (distance) C4'-P energy: -18.130
bonds (distance) P-C4' energy: -14.840
flat angles C4'-P-C4' energy: -18.933
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -27.974
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -222.275856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.275856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.508265 (E_RNA)
where:
Base-Base interactions energy: -142.972
where: short stacking energy: -57.899
Base-Backbone interact. energy: -1.031
local terms energy: -78.505537
where:
bonds (distance) C4'-P energy: -16.848
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -14.773
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -13.268
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -243.685646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.685646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.849622 (E_RNA)
where:
Base-Base interactions energy: -158.072
where: short stacking energy: -66.187
Base-Backbone interact. energy: -0.392
local terms energy: -85.833955
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -14.890
flat angles C4'-P-C4' energy: -15.748
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -22.122
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -204.386833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.386833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.452484 (E_RNA)
where:
Base-Base interactions energy: -138.754
where: short stacking energy: -56.096
Base-Backbone interact. energy: -0.085
local terms energy: -69.165041
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -11.176
flat angles C4'-P-C4' energy: -19.934
flat angles P-C4'-P energy: -8.396
tors. eta vs tors. theta energy: -15.547
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.552 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -187.266088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.266088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.287841 (E_RNA)
where:
Base-Base interactions energy: -128.950
where: short stacking energy: -50.652
Base-Backbone interact. energy: 2.859
local terms energy: -61.196909
where:
bonds (distance) C4'-P energy: -11.643
bonds (distance) P-C4' energy: -13.588
flat angles C4'-P-C4' energy: -11.487
flat angles P-C4'-P energy: -8.140
tors. eta vs tors. theta energy: -16.339
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: 6, replica: 3
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -193.802431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.802431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.179606 (E_RNA)
where:
Base-Base interactions energy: -138.381
where: short stacking energy: -56.404
Base-Backbone interact. energy: -0.528
local terms energy: -56.271030
where:
bonds (distance) C4'-P energy: -4.068
bonds (distance) P-C4' energy: -14.820
flat angles C4'-P-C4' energy: -16.080
flat angles P-C4'-P energy: -5.902
tors. eta vs tors. theta energy: -15.401
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -153.028869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.028869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.005298 (E_RNA)
where:
Base-Base interactions energy: -103.410
where: short stacking energy: -37.002
Base-Backbone interact. energy: -0.225
local terms energy: -50.369990
where:
bonds (distance) C4'-P energy: -10.604
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -13.595
flat angles P-C4'-P energy: -0.152
tors. eta vs tors. theta energy: -7.369
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -148.421631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.364184 (E_RNA)
where:
Base-Base interactions energy: -96.161
where: short stacking energy: -32.623
Base-Backbone interact. energy: 0.848
local terms energy: -58.198219
where:
bonds (distance) C4'-P energy: -10.986
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -7.603
flat angles P-C4'-P energy: -11.971
tors. eta vs tors. theta energy: -8.633
Dist. restrs. and SS energy: 4.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -272.789556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.789556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.921135 (E_RNA)
where:
Base-Base interactions energy: -176.594
where: short stacking energy: -83.005
Base-Backbone interact. energy: -0.000
local terms energy: -96.327264
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -19.637
flat angles C4'-P-C4' energy: -19.729
flat angles P-C4'-P energy: -12.740
tors. eta vs tors. theta energy: -26.219
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: 1
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -238.145781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.145781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.367842 (E_RNA)
where:
Base-Base interactions energy: -153.536
where: short stacking energy: -63.449
Base-Backbone interact. energy: -0.384
local terms energy: -84.448397
where:
bonds (distance) C4'-P energy: -10.369
bonds (distance) P-C4' energy: -20.391
flat angles C4'-P-C4' energy: -19.601
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -18.509
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -206.749040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.749040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.777987 (E_RNA)
where:
Base-Base interactions energy: -140.822
where: short stacking energy: -56.578
Base-Backbone interact. energy: -0.409
local terms energy: -65.547452
where:
bonds (distance) C4'-P energy: -14.365
bonds (distance) P-C4' energy: -12.690
flat angles C4'-P-C4' energy: -13.829
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -13.672
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: 497
Temperature: 1.092857
Total energy: -212.631930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.631930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.030136 (E_RNA)
where:
Base-Base interactions energy: -144.322
where: short stacking energy: -60.579
Base-Backbone interact. energy: -0.075
local terms energy: -70.651967
where:
bonds (distance) C4'-P energy: -10.686
bonds (distance) P-C4' energy: -12.024
flat angles C4'-P-C4' energy: -17.265
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -17.542
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -194.520429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.520429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.819640 (E_RNA)
where:
Base-Base interactions energy: -132.529
where: short stacking energy: -56.424
Base-Backbone interact. energy: -0.298
local terms energy: -61.992657
where:
bonds (distance) C4'-P energy: -12.862
bonds (distance) P-C4' energy: -13.883
flat angles C4'-P-C4' energy: -9.062
flat angles P-C4'-P energy: -10.737
tors. eta vs tors. theta energy: -15.450
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -181.435001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.435001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.391290 (E_RNA)
where:
Base-Base interactions energy: -120.651
where: short stacking energy: -49.990
Base-Backbone interact. energy: -0.863
local terms energy: -60.877294
where:
bonds (distance) C4'-P energy: -12.037
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -18.273
flat angles P-C4'-P energy: -7.246
tors. eta vs tors. theta energy: -6.967
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -184.890693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.890693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.167663 (E_RNA)
where:
Base-Base interactions energy: -116.675
where: short stacking energy: -41.929
Base-Backbone interact. energy: 0.240
local terms energy: -70.733044
where:
bonds (distance) C4'-P energy: -11.450
bonds (distance) P-C4' energy: -17.681
flat angles C4'-P-C4' energy: -15.462
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: -14.643
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -147.878376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.878376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.995984 (E_RNA)
where:
Base-Base interactions energy: -90.264
where: short stacking energy: -41.937
Base-Backbone interact. energy: -0.123
local terms energy: -65.131341
where:
bonds (distance) C4'-P energy: -14.888
bonds (distance) P-C4' energy: -17.413
flat angles C4'-P-C4' energy: -11.868
flat angles P-C4'-P energy: -11.205
tors. eta vs tors. theta energy: -9.757
Dist. restrs. and SS energy: 7.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -275.791844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.791844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.946812 (E_RNA)
where:
Base-Base interactions energy: -184.719
where: short stacking energy: -87.869
Base-Backbone interact. energy: -0.001
local terms energy: -91.226712
where:
bonds (distance) C4'-P energy: -14.016
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -19.328
flat angles P-C4'-P energy: -12.535
tors. eta vs tors. theta energy: -26.275
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: 1
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -226.340173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.340173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.609379 (E_RNA)
where:
Base-Base interactions energy: -147.680
where: short stacking energy: -61.957
Base-Backbone interact. energy: -0.804
local terms energy: -78.340256
where:
bonds (distance) C4'-P energy: -13.619
bonds (distance) P-C4' energy: -19.063
flat angles C4'-P-C4' energy: -15.737
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -18.856
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -206.416760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.416760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.661429 (E_RNA)
where:
Base-Base interactions energy: -130.179
where: short stacking energy: -46.169
Base-Backbone interact. energy: 0.176
local terms energy: -76.658049
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -20.411
flat angles C4'-P-C4' energy: -13.738
flat angles P-C4'-P energy: -12.417
tors. eta vs tors. theta energy: -14.432
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: 5
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -222.865901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.865901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.199564 (E_RNA)
where:
Base-Base interactions energy: -144.128
where: short stacking energy: -57.936
Base-Backbone interact. energy: 0.085
local terms energy: -81.156183
where:
bonds (distance) C4'-P energy: -18.851
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -17.715
flat angles P-C4'-P energy: -12.264
tors. eta vs tors. theta energy: -15.155
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -192.451941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.451941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.919454 (E_RNA)
where:
Base-Base interactions energy: -124.275
where: short stacking energy: -42.740
Base-Backbone interact. energy: 2.315
local terms energy: -70.959739
where:
bonds (distance) C4'-P energy: -15.079
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -13.873
flat angles P-C4'-P energy: -8.557
tors. eta vs tors. theta energy: -13.825
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -179.677325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.677325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.324670 (E_RNA)
where:
Base-Base interactions energy: -121.153
where: short stacking energy: -46.854
Base-Backbone interact. energy: 2.414
local terms energy: -61.585715
where:
bonds (distance) C4'-P energy: -13.648
bonds (distance) P-C4' energy: -16.500
flat angles C4'-P-C4' energy: -16.266
flat angles P-C4'-P energy: -7.911
tors. eta vs tors. theta energy: -7.261
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -181.033634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.033634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.380586 (E_RNA)
where:
Base-Base interactions energy: -119.554
where: short stacking energy: -41.179
Base-Backbone interact. energy: -0.287
local terms energy: -63.540036
where:
bonds (distance) C4'-P energy: -12.390
bonds (distance) P-C4' energy: -13.892
flat angles C4'-P-C4' energy: -14.929
flat angles P-C4'-P energy: -7.318
tors. eta vs tors. theta energy: -15.011
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -157.396539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.396539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.377588 (E_RNA)
where:
Base-Base interactions energy: -96.447
where: short stacking energy: -35.632
Base-Backbone interact. energy: -0.169
local terms energy: -65.844678
where:
bonds (distance) C4'-P energy: -14.969
bonds (distance) P-C4' energy: -17.902
flat angles C4'-P-C4' energy: -13.952
flat angles P-C4'-P energy: -9.156
tors. eta vs tors. theta energy: -9.866
Dist. restrs. and SS energy: 4.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -277.864842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.864842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.918860 (E_RNA)
where:
Base-Base interactions energy: -187.337
where: short stacking energy: -87.376
Base-Backbone interact. energy: -0.001
local terms energy: -90.580743
where:
bonds (distance) C4'-P energy: -16.897
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -18.625
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: -26.693
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -223.950494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.950494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.042975 (E_RNA)
where:
Base-Base interactions energy: -148.179
where: short stacking energy: -60.258
Base-Backbone interact. energy: -0.211
local terms energy: -76.719265
where:
bonds (distance) C4'-P energy: -16.497
bonds (distance) P-C4' energy: -16.136
flat angles C4'-P-C4' energy: -14.849
flat angles P-C4'-P energy: -14.413
tors. eta vs tors. theta energy: -14.824
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -229.378627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.378627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.430141 (E_RNA)
where:
Base-Base interactions energy: -150.600
where: short stacking energy: -65.553
Base-Backbone interact. energy: -0.161
local terms energy: -79.608916
where:
bonds (distance) C4'-P energy: -17.505
bonds (distance) P-C4' energy: -17.466
flat angles C4'-P-C4' energy: -18.280
flat angles P-C4'-P energy: -7.110
tors. eta vs tors. theta energy: -19.247
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -208.009874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.009874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.306949 (E_RNA)
where:
Base-Base interactions energy: -134.706
where: short stacking energy: -50.787
Base-Backbone interact. energy: -0.413
local terms energy: -73.188912
where:
bonds (distance) C4'-P energy: -14.071
bonds (distance) P-C4' energy: -16.118
flat angles C4'-P-C4' energy: -19.534
flat angles P-C4'-P energy: -8.671
tors. eta vs tors. theta energy: -14.794
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -206.696026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.696026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.011237 (E_RNA)
where:
Base-Base interactions energy: -143.653
where: short stacking energy: -58.699
Base-Backbone interact. energy: 5.914
local terms energy: -69.272148
where:
bonds (distance) C4'-P energy: -16.749
bonds (distance) P-C4' energy: -15.658
flat angles C4'-P-C4' energy: -11.542
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -14.856
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: 6, replica: 3
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -181.439777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.447335 (E_RNA)
where:
Base-Base interactions energy: -119.658
where: short stacking energy: -58.822
Base-Backbone interact. energy: -1.092
local terms energy: -61.696710
where:
bonds (distance) C4'-P energy: -16.503
bonds (distance) P-C4' energy: -14.539
flat angles C4'-P-C4' energy: -8.937
flat angles P-C4'-P energy: -7.949
tors. eta vs tors. theta energy: -13.769
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: 7, replica: 8
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -160.552757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.552757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.754646 (E_RNA)
where:
Base-Base interactions energy: -108.320
where: short stacking energy: -41.654
Base-Backbone interact. energy: -0.193
local terms energy: -53.241535
where:
bonds (distance) C4'-P energy: -17.027
bonds (distance) P-C4' energy: -10.337
flat angles C4'-P-C4' energy: -11.598
flat angles P-C4'-P energy: -4.184
tors. eta vs tors. theta energy: -10.096
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -146.926789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.926789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.470371 (E_RNA)
where:
Base-Base interactions energy: -98.317
where: short stacking energy: -43.487
Base-Backbone interact. energy: -0.142
local terms energy: -53.011831
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -10.346
flat angles C4'-P-C4' energy: -10.054
flat angles P-C4'-P energy: -6.665
tors. eta vs tors. theta energy: -10.570
Dist. restrs. and SS energy: 4.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -273.895045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.895045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.953158 (E_RNA)
where:
Base-Base interactions energy: -183.782
where: short stacking energy: -91.145
Base-Backbone interact. energy: -0.001
local terms energy: -90.169930
where:
bonds (distance) C4'-P energy: -16.481
bonds (distance) P-C4' energy: -13.370
flat angles C4'-P-C4' energy: -14.961
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -29.191
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -221.883874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.883874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.226830 (E_RNA)
where:
Base-Base interactions energy: -147.747
where: short stacking energy: -60.199
Base-Backbone interact. energy: -0.050
local terms energy: -74.792234
where:
bonds (distance) C4'-P energy: -12.791
bonds (distance) P-C4' energy: -17.113
flat angles C4'-P-C4' energy: -16.704
flat angles P-C4'-P energy: -13.125
tors. eta vs tors. theta energy: -15.059
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -233.208482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.208482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.418092 (E_RNA)
where:
Base-Base interactions energy: -155.828
where: short stacking energy: -67.725
Base-Backbone interact. energy: -0.149
local terms energy: -77.457439
where:
bonds (distance) C4'-P energy: -14.016
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -13.365
flat angles P-C4'-P energy: -11.312
tors. eta vs tors. theta energy: -19.486
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -209.611869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.611869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.194690 (E_RNA)
where:
Base-Base interactions energy: -138.519
where: short stacking energy: -57.542
Base-Backbone interact. energy: -0.263
local terms energy: -71.412741
where:
bonds (distance) C4'-P energy: -11.887
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -15.886
flat angles P-C4'-P energy: -8.806
tors. eta vs tors. theta energy: -18.718
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -197.025837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.025837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.394709 (E_RNA)
where:
Base-Base interactions energy: -132.166
where: short stacking energy: -51.263
Base-Backbone interact. energy: -0.251
local terms energy: -67.065033
where:
bonds (distance) C4'-P energy: -17.365
bonds (distance) P-C4' energy: -9.416
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -9.817
tors. eta vs tors. theta energy: -14.640
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -184.153363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.153363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.693520 (E_RNA)
where:
Base-Base interactions energy: -123.010
where: short stacking energy: -44.862
Base-Backbone interact. energy: -0.206
local terms energy: -63.477491
where:
bonds (distance) C4'-P energy: -8.100
bonds (distance) P-C4' energy: -16.033
flat angles C4'-P-C4' energy: -14.976
flat angles P-C4'-P energy: -9.850
tors. eta vs tors. theta energy: -14.519
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -164.984458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.193852 (E_RNA)
where:
Base-Base interactions energy: -109.659
where: short stacking energy: -38.660
Base-Backbone interact. energy: -0.209
local terms energy: -57.325811
where:
bonds (distance) C4'-P energy: -13.660
bonds (distance) P-C4' energy: -10.948
flat angles C4'-P-C4' energy: -11.068
flat angles P-C4'-P energy: -10.470
tors. eta vs tors. theta energy: -11.180
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -136.305735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.305735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.929849 (E_RNA)
where:
Base-Base interactions energy: -87.264
where: short stacking energy: -39.074
Base-Backbone interact. energy: 1.167
local terms energy: -57.676244
where:
bonds (distance) C4'-P energy: -8.051
bonds (distance) P-C4' energy: -16.534
flat angles C4'-P-C4' energy: -15.114
flat angles P-C4'-P energy: -8.191
tors. eta vs tors. theta energy: -9.787
Dist. restrs. and SS energy: 6.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -278.969853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.969853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.035675 (E_RNA)
where:
Base-Base interactions energy: -188.831
where: short stacking energy: -92.400
Base-Backbone interact. energy: -0.000
local terms energy: -90.204567
where:
bonds (distance) C4'-P energy: -14.740
bonds (distance) P-C4' energy: -16.208
flat angles C4'-P-C4' energy: -17.782
flat angles P-C4'-P energy: -15.601
tors. eta vs tors. theta energy: -25.874
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: 1
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -237.692484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.692484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.736584 (E_RNA)
where:
Base-Base interactions energy: -162.896
where: short stacking energy: -72.134
Base-Backbone interact. energy: -0.244
local terms energy: -75.083078
where:
bonds (distance) C4'-P energy: -11.131
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -17.706
flat angles P-C4'-P energy: -10.767
tors. eta vs tors. theta energy: -17.269
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -219.330448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.330448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.420174 (E_RNA)
where:
Base-Base interactions energy: -143.002
where: short stacking energy: -60.040
Base-Backbone interact. energy: -0.149
local terms energy: -76.268881
where:
bonds (distance) C4'-P energy: -15.520
bonds (distance) P-C4' energy: -17.150
flat angles C4'-P-C4' energy: -14.269
flat angles P-C4'-P energy: -11.560
tors. eta vs tors. theta energy: -17.770
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: 5
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -209.626438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.626438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.763298 (E_RNA)
where:
Base-Base interactions energy: -139.411
where: short stacking energy: -55.718
Base-Backbone interact. energy: -0.272
local terms energy: -70.081165
where:
bonds (distance) C4'-P energy: -11.346
bonds (distance) P-C4' energy: -16.272
flat angles C4'-P-C4' energy: -16.613
flat angles P-C4'-P energy: -10.640
tors. eta vs tors. theta energy: -15.210
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -190.679193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.679193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.960918 (E_RNA)
where:
Base-Base interactions energy: -130.231
where: short stacking energy: -49.622
Base-Backbone interact. energy: -0.153
local terms energy: -60.576688
where:
bonds (distance) C4'-P energy: -10.362
bonds (distance) P-C4' energy: -13.336
flat angles C4'-P-C4' energy: -14.100
flat angles P-C4'-P energy: -8.961
tors. eta vs tors. theta energy: -13.818
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -191.918206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.918206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.434073 (E_RNA)
where:
Base-Base interactions energy: -140.203
where: short stacking energy: -60.851
Base-Backbone interact. energy: -0.145
local terms energy: -56.189253
where:
bonds (distance) C4'-P energy: -12.522
bonds (distance) P-C4' energy: -12.557
flat angles C4'-P-C4' energy: -9.013
flat angles P-C4'-P energy: -5.371
tors. eta vs tors. theta energy: -16.727
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -167.485297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.485297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.335916 (E_RNA)
where:
Base-Base interactions energy: -105.768
where: short stacking energy: -42.534
Base-Backbone interact. energy: -0.067
local terms energy: -63.500445
where:
bonds (distance) C4'-P energy: -15.035
bonds (distance) P-C4' energy: -17.078
flat angles C4'-P-C4' energy: -9.876
flat angles P-C4'-P energy: -8.497
tors. eta vs tors. theta energy: -13.014
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -132.555959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.555959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.137940 (E_RNA)
where:
Base-Base interactions energy: -76.838
where: short stacking energy: -34.096
Base-Backbone interact. energy: -0.148
local terms energy: -58.151413
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -9.888
flat angles P-C4'-P energy: -2.804
tors. eta vs tors. theta energy: -9.920
Dist. restrs. and SS energy: 2.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
replica 1 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1657743
moves confirmed later: 1858281
all moves confirmed: 3516024
percent of confirmed moves: 4.395030
current total energy: -221.209734
recalc. total energy: -221.209734
replica 7 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1486642
moves confirmed later: 1634625
all moves confirmed: 3121267
percent of confirmed moves: 3.901584
current total energy: -248.249242
recalc. total energy: -248.249242
replica 4 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1684937
moves confirmed later: 1875611
all moves confirmed: 3560548
percent of confirmed moves: 4.450685
current total energy: -191.538586
recalc. total energy: -191.538586
replica 5 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1530873
moves confirmed later: 1691373
all moves confirmed: 3222246
percent of confirmed moves: 4.027807
current total energy: -181.611839
recalc. total energy: -181.611839
replica 2 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 1747967
moves confirmed later: 1928775
all moves confirmed: 3676742
percent of confirmed moves: 4.595928
current total energy: -175.021272
recalc. total energy: -175.021272
replica 3 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1682612
moves confirmed later: 1877666
all moves confirmed: 3560278
percent of confirmed moves: 4.450348
current total energy: -162.628685
recalc. total energy: -162.628685
replica 6 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 1924714
moves confirmed later: 2138145
all moves confirmed: 4062859
percent of confirmed moves: 5.078574
current total energy: -72.259201
recalc. total energy: -72.259201
replica 8 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 1699727
moves confirmed later: 1888221
all moves confirmed: 3587948
percent of confirmed moves: 4.484935
current total energy: -109.520387
recalc. total energy: -109.520387
out arg RESULTS//1/Two-chained_RNA-a82bcf9d_01
Time of doing 800000 iterations: 271.619 seconds