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-5c857229/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-5c857229/inputs/seq.fa: 2
curr_seq: _GAUUUGCUAUUGAAAGAAUA_
curr_seq: _UAUUCUUUCAAUAGCAAAUC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUUGCUAUUGAAAGAAUA
chainId: B, chainSeq: UAUUCUUUCAAUAGCAAAUC
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 20 nucleotides
chain B contains 20 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: 210
n_atoms_counter: 210
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((_
chain: 2: _))))))))))))))))))))_
nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 40.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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-5c857229/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-5c857229/inputs/seq.fa: 2
curr_seq: _GAUUUGCUAUUGAAAGAAUA_
curr_seq: _UAUUCUUUCAAUAGCAAAUC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUUGCUAUUGAAAGAAUA
chainId: B, chainSeq: UAUUCUUUCAAUAGCAAAUC
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 20 nucleotides
chain B contains 20 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: 210
n_atoms_counter: 210
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((_
chain: 2: _))))))))))))))))))))_
nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 40.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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-5c857229/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-5c857229/inputs/seq.fa: 2
curr_seq: _GAUUUGCUAUUGAAAGAAUA_
curr_seq: _UAUUCUUUCAAUAGCAAAUC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUUGCUAUUGAAAGAAUA
chainId: B, chainSeq: UAUUCUUUCAAUAGCAAAUC
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 20 nucleotides
chain B contains 20 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: 210
n_atoms_counter: 210
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((_
chain: 2: _))))))))))))))))))))_
nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 40.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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-5c857229/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-5c857229/inputs/seq.fa: 2
curr_seq: _GAUUUGCUAUUGAAAGAAUA_
curr_seq: _UAUUCUUUCAAUAGCAAAUC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUUGCUAUUGAAAGAAUA
chainId: B, chainSeq: UAUUCUUUCAAUAGCAAAUC
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 20 nucleotides
chain B contains 20 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: 210
n_atoms_counter: 210
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((_
chain: 2: _))))))))))))))))))))_
nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 40.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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-5c857229/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-5c857229/inputs/seq.fa: 2
curr_seq: _GAUUUGCUAUUGAAAGAAUA_
curr_seq: _UAUUCUUUCAAUAGCAAAUC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUUGCUAUUGAAAGAAUA
chainId: B, chainSeq: UAUUCUUUCAAUAGCAAAUC
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 20 nucleotides
chain B contains 20 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: 210
n_atoms_counter: 210
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((_
chain: 2: _))))))))))))))))))))_
nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 40.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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-5c857229/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-5c857229/inputs/seq.fa: 2
curr_seq: _GAUUUGCUAUUGAAAGAAUA_
curr_seq: _UAUUCUUUCAAUAGCAAAUC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUUGCUAUUGAAAGAAUA
chainId: B, chainSeq: UAUUCUUUCAAUAGCAAAUC
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 20 nucleotides
chain B contains 20 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: 210
n_atoms_counter: 210
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((_
chain: 2: _))))))))))))))))))))_
nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 40.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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-5c857229/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-5c857229/inputs/seq.fa: 2
curr_seq: _GAUUUGCUAUUGAAAGAAUA_
curr_seq: _UAUUCUUUCAAUAGCAAAUC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUUGCUAUUGAAAGAAUA
chainId: B, chainSeq: UAUUCUUUCAAUAGCAAAUC
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 20 nucleotides
chain B contains 20 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: 210
n_atoms_counter: 210
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((_
chain: 2: _))))))))))))))))))))_
nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 40.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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-5c857229/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-5c857229/inputs/seq.fa: 2
curr_seq: _GAUUUGCUAUUGAAAGAAUA_
curr_seq: _UAUUCUUUCAAUAGCAAAUC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: GAUUUGCUAUUGAAAGAAUA
chainId: B, chainSeq: UAUUCUUUCAAUAGCAAAUC
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 20 nucleotides
chain B contains 20 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: 210
n_atoms_counter: 210
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((((((((((((((((((_
chain: 2: _))))))))))))))))))))_
nucl1: 19, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 21
nucl1: 18, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 40.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 40.000000 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: 587.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 587.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.963916 (E_RNA)
where:
Base-Base interactions energy: -4.375
where: short stacking energy: -4.375
Base-Backbone interact. energy: -0.000
local terms energy: -156.490509
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 682.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.902 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 587.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 587.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.963916 (E_RNA)
where:
Base-Base interactions energy: -4.375
where: short stacking energy: -4.375
Base-Backbone interact. energy: -0.000
local terms energy: -156.490509
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 682.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.902 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 587.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 587.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.963916 (E_RNA)
where:
Base-Base interactions energy: -4.375
where: short stacking energy: -4.375
Base-Backbone interact. energy: -0.000
local terms energy: -156.490509
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 682.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.902 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.092857
Total energy: 587.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 587.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.963916 (E_RNA)
where:
Base-Base interactions energy: -4.375
where: short stacking energy: -4.375
Base-Backbone interact. energy: -0.000
local terms energy: -156.490509
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 682.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.902 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 587.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 587.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.963916 (E_RNA)
where:
Base-Base interactions energy: -4.375
where: short stacking energy: -4.375
Base-Backbone interact. energy: -0.000
local terms energy: -156.490509
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 682.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.902 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 587.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 587.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.963916 (E_RNA)
where:
Base-Base interactions energy: -4.375
where: short stacking energy: -4.375
Base-Backbone interact. energy: -0.000
local terms energy: -156.490509
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 682.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.902 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.285714
Total energy: 587.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 587.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.963916 (E_RNA)
where:
Base-Base interactions energy: -4.375
where: short stacking energy: -4.375
Base-Backbone interact. energy: -0.000
local terms energy: -156.490509
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 682.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.902 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 587.579682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 587.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.963916 (E_RNA)
where:
Base-Base interactions energy: -4.375
where: short stacking energy: -4.375
Base-Backbone interact. energy: -0.000
local terms energy: -156.490509
where:
bonds (distance) C4'-P energy: -38.863
bonds (distance) P-C4' energy: -37.575
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -33.595
tors. eta vs tors. theta energy: -17.088
Dist. restrs. and SS energy: 682.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.902 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -180.349149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.349149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.614220 (E_RNA)
where:
Base-Base interactions energy: -108.816
where: short stacking energy: -80.972
Base-Backbone interact. energy: -0.466
local terms energy: -110.892905
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -26.504
flat angles P-C4'-P energy: -11.714
tors. eta vs tors. theta energy: -18.343
Dist. restrs. and SS energy: 36.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.560 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -150.112831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.112831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.885440 (E_RNA)
where:
Base-Base interactions energy: -99.839
where: short stacking energy: -46.893
Base-Backbone interact. energy: -0.082
local terms energy: -98.289596
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -19.810
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -11.458
Dist. restrs. and SS energy: 47.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -69.161964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -69.161964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.125219 (E_RNA)
where:
Base-Base interactions energy: -69.547
where: short stacking energy: -51.275
Base-Backbone interact. energy: -1.210
local terms energy: -91.571045
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -22.969
flat angles C4'-P-C4' energy: -19.440
flat angles P-C4'-P energy: -11.308
tors. eta vs tors. theta energy: -12.755
Dist. restrs. and SS energy: 91.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: -74.581486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.581486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.871774 (E_RNA)
where:
Base-Base interactions energy: -54.270
where: short stacking energy: -45.972
Base-Backbone interact. energy: -0.557
local terms energy: -85.044788
where:
bonds (distance) C4'-P energy: -19.788
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -19.686
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -3.447
Dist. restrs. and SS energy: 65.290 (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: 2
Temperature: 1.157143
Total energy: -105.821438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.821438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.837710 (E_RNA)
where:
Base-Base interactions energy: -66.211
where: short stacking energy: -27.375
Base-Backbone interact. energy: -0.440
local terms energy: -84.228279
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -21.224
flat angles C4'-P-C4' energy: -20.697
flat angles P-C4'-P energy: -9.849
tors. eta vs tors. theta energy: -6.680
Dist. restrs. and SS energy: 45.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -134.783925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.783925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.201615 (E_RNA)
where:
Base-Base interactions energy: -89.340
where: short stacking energy: -46.910
Base-Backbone interact. energy: -0.015
local terms energy: -78.368335
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -9.455
flat angles P-C4'-P energy: -10.045
tors. eta vs tors. theta energy: -7.632
Dist. restrs. and SS energy: 31.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: -139.024654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.024654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.752672 (E_RNA)
where:
Base-Base interactions energy: -93.109
where: short stacking energy: -44.560
Base-Backbone interact. energy: -1.353
local terms energy: -89.453681
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -18.755
flat angles P-C4'-P energy: -9.551
tors. eta vs tors. theta energy: -7.043
Dist. restrs. and SS energy: 44.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -127.778146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.247772 (E_RNA)
where:
Base-Base interactions energy: -85.692
where: short stacking energy: -27.791
Base-Backbone interact. energy: -0.098
local terms energy: -69.844706
where:
bonds (distance) C4'-P energy: -18.443
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -11.752
flat angles P-C4'-P energy: -13.992
tors. eta vs tors. theta energy: -4.135
Dist. restrs. and SS energy: 27.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -284.125615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.125615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.569833 (E_RNA)
where:
Base-Base interactions energy: -178.143
where: short stacking energy: -70.429
Base-Backbone interact. energy: -0.036
local terms energy: -115.954048
where:
bonds (distance) C4'-P energy: -25.310
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -14.350
tors. eta vs tors. theta energy: -22.205
Dist. restrs. and SS energy: 9.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -203.266891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.266891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.704140 (E_RNA)
where:
Base-Base interactions energy: -136.218
where: short stacking energy: -43.809
Base-Backbone interact. energy: 1.305
local terms energy: -87.974072
where:
bonds (distance) C4'-P energy: -19.915
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -20.688
flat angles P-C4'-P energy: -14.004
tors. eta vs tors. theta energy: -6.990
Dist. restrs. and SS energy: 18.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -190.655699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.655699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.030821 (E_RNA)
where:
Base-Base interactions energy: -122.262
where: short stacking energy: -54.251
Base-Backbone interact. energy: 0.252
local terms energy: -96.674756
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -22.332
flat angles P-C4'-P energy: -12.422
tors. eta vs tors. theta energy: -11.166
Dist. restrs. and SS energy: 25.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -218.095104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.095104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.917278 (E_RNA)
where:
Base-Base interactions energy: -147.440
where: short stacking energy: -58.319
Base-Backbone interact. energy: 0.215
local terms energy: -93.433119
where:
bonds (distance) C4'-P energy: -26.097
bonds (distance) P-C4' energy: -21.816
flat angles C4'-P-C4' energy: -16.800
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -14.178
Dist. restrs. and SS energy: 21.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -202.855850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.855850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.365276 (E_RNA)
where:
Base-Base interactions energy: -132.038
where: short stacking energy: -54.354
Base-Backbone interact. energy: -0.509
local terms energy: -88.894871
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -14.941
flat angles P-C4'-P energy: -7.241
tors. eta vs tors. theta energy: -16.292
Dist. restrs. and SS energy: 15.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.077 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -203.582639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.582639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.258195 (E_RNA)
where:
Base-Base interactions energy: -142.769
where: short stacking energy: -47.021
Base-Backbone interact. energy: -1.027
local terms energy: -83.565518
where:
bonds (distance) C4'-P energy: -13.936
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -22.245
flat angles P-C4'-P energy: -9.911
tors. eta vs tors. theta energy: -11.517
Dist. restrs. and SS energy: 21.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.285714
Total energy: -139.575126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.575126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.119796 (E_RNA)
where:
Base-Base interactions energy: -70.328
where: short stacking energy: -27.165
Base-Backbone interact. energy: -0.148
local terms energy: -96.609983
where:
bonds (distance) C4'-P energy: -19.326
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -24.858
flat angles P-C4'-P energy: -14.370
tors. eta vs tors. theta energy: -15.376
Dist. restrs. and SS energy: 19.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.965 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -139.608114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.608114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.427031 (E_RNA)
where:
Base-Base interactions energy: -76.290
where: short stacking energy: -29.408
Base-Backbone interact. energy: -0.415
local terms energy: -87.240058
where:
bonds (distance) C4'-P energy: -14.211
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -4.403
Dist. restrs. and SS energy: 23.819 (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: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -314.000088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.000088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.889079 (E_RNA)
where:
Base-Base interactions energy: -208.125
where: short stacking energy: -76.276
Base-Backbone interact. energy: -0.064
local terms energy: -112.700711
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -22.851
flat angles P-C4'-P energy: -14.320
tors. eta vs tors. theta energy: -22.040
Dist. restrs. and SS energy: 6.889 (S_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: 4
Temperature: 0.964286
Total energy: -253.808890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.808890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.872563 (E_RNA)
where:
Base-Base interactions energy: -172.834
where: short stacking energy: -54.622
Base-Backbone interact. energy: 0.031
local terms energy: -91.069335
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -23.480
flat angles C4'-P-C4' energy: -16.012
flat angles P-C4'-P energy: -7.788
tors. eta vs tors. theta energy: -16.307
Dist. restrs. and SS energy: 10.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -246.818173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.818173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.506363 (E_RNA)
where:
Base-Base interactions energy: -175.938
where: short stacking energy: -60.021
Base-Backbone interact. energy: -0.496
local terms energy: -90.072263
where:
bonds (distance) C4'-P energy: -23.964
bonds (distance) P-C4' energy: -28.812
flat angles C4'-P-C4' energy: -21.672
flat angles P-C4'-P energy: -6.329
tors. eta vs tors. theta energy: -9.295
Dist. restrs. and SS energy: 19.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -215.609414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.609414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.384238 (E_RNA)
where:
Base-Base interactions energy: -154.112
where: short stacking energy: -57.226
Base-Backbone interact. energy: -0.269
local terms energy: -80.185228
where:
bonds (distance) C4'-P energy: -19.454
bonds (distance) P-C4' energy: -20.793
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -10.531
Dist. restrs. and SS energy: 18.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -242.289264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.289264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.798098 (E_RNA)
where:
Base-Base interactions energy: -182.233
where: short stacking energy: -67.658
Base-Backbone interact. energy: -1.234
local terms energy: -91.224237
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -11.395
flat angles P-C4'-P energy: -13.973
tors. eta vs tors. theta energy: -20.128
Dist. restrs. and SS energy: 30.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -228.326300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.326300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.238183 (E_RNA)
where:
Base-Base interactions energy: -164.158
where: short stacking energy: -68.223
Base-Backbone interact. energy: 0.131
local terms energy: -91.895730
where:
bonds (distance) C4'-P energy: -18.690
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -11.645
Dist. restrs. and SS energy: 25.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -171.193879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.193879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.385160 (E_RNA)
where:
Base-Base interactions energy: -105.679
where: short stacking energy: -29.107
Base-Backbone interact. energy: -0.638
local terms energy: -81.929305
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -18.569
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -8.471
Dist. restrs. and SS energy: 16.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -144.509929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.509929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.584862 (E_RNA)
where:
Base-Base interactions energy: -94.683
where: short stacking energy: -39.698
Base-Backbone interact. energy: -0.738
local terms energy: -89.614704
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -23.057
flat angles P-C4'-P energy: -7.420
tors. eta vs tors. theta energy: -7.740
Dist. restrs. and SS energy: 37.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -299.567558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.567558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.388539 (E_RNA)
where:
Base-Base interactions energy: -193.234
where: short stacking energy: -81.050
Base-Backbone interact. energy: 0.001
local terms energy: -118.155181
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -24.080
flat angles C4'-P-C4' energy: -26.806
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -22.589
Dist. restrs. and SS energy: 11.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -266.614421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.614421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.143041 (E_RNA)
where:
Base-Base interactions energy: -198.571
where: short stacking energy: -65.020
Base-Backbone interact. energy: -0.912
local terms energy: -90.660235
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -12.936
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -11.378
Dist. restrs. and SS energy: 23.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -243.023999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.023999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.765279 (E_RNA)
where:
Base-Base interactions energy: -170.117
where: short stacking energy: -44.047
Base-Backbone interact. energy: -0.214
local terms energy: -84.719583
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -20.748
flat angles P-C4'-P energy: -12.076
tors. eta vs tors. theta energy: -12.116
Dist. restrs. and SS energy: 11.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.092857
Total energy: -289.572441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.572441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.946901 (E_RNA)
where:
Base-Base interactions energy: -208.308
where: short stacking energy: -67.592
Base-Backbone interact. energy: -0.746
local terms energy: -96.892759
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -25.752
flat angles C4'-P-C4' energy: -19.862
flat angles P-C4'-P energy: -15.267
tors. eta vs tors. theta energy: -13.859
Dist. restrs. and SS energy: 16.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -223.745489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.745489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.384111 (E_RNA)
where:
Base-Base interactions energy: -141.814
where: short stacking energy: -48.788
Base-Backbone interact. energy: -0.077
local terms energy: -97.493649
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -23.762
flat angles C4'-P-C4' energy: -25.851
flat angles P-C4'-P energy: -4.892
tors. eta vs tors. theta energy: -20.765
Dist. restrs. and SS energy: 15.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -207.530678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.530678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.391396 (E_RNA)
where:
Base-Base interactions energy: -137.998
where: short stacking energy: -43.104
Base-Backbone interact. energy: 1.104
local terms energy: -89.936202
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -20.586
flat angles C4'-P-C4' energy: -19.075
flat angles P-C4'-P energy: -11.073
tors. eta vs tors. theta energy: -12.696
Dist. restrs. and SS energy: 18.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -178.572462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.572462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.055923 (E_RNA)
where:
Base-Base interactions energy: -118.812
where: short stacking energy: -48.313
Base-Backbone interact. energy: 0.188
local terms energy: -82.631171
where:
bonds (distance) C4'-P energy: -15.713
bonds (distance) P-C4' energy: -17.973
flat angles C4'-P-C4' energy: -15.250
flat angles P-C4'-P energy: -15.247
tors. eta vs tors. theta energy: -18.447
Dist. restrs. and SS energy: 22.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -141.434532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.434532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.249990 (E_RNA)
where:
Base-Base interactions energy: -107.731
where: short stacking energy: -46.643
Base-Backbone interact. energy: -0.692
local terms energy: -65.931335
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -17.123
flat angles C4'-P-C4' energy: -12.316
flat angles P-C4'-P energy: -8.910
tors. eta vs tors. theta energy: -12.137
Dist. restrs. and SS energy: 29.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -307.183649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.183649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.472756 (E_RNA)
where:
Base-Base interactions energy: -221.958
where: short stacking energy: -82.423
Base-Backbone interact. energy: -0.129
local terms energy: -98.212249
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -11.935
flat angles P-C4'-P energy: -12.317
tors. eta vs tors. theta energy: -17.681
Dist. restrs. and SS energy: 12.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.964286
Total energy: -308.866251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.866251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.015517 (E_RNA)
where:
Base-Base interactions energy: -217.159
where: short stacking energy: -82.747
Base-Backbone interact. energy: -0.116
local terms energy: -99.740113
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -21.969
flat angles P-C4'-P energy: -12.613
tors. eta vs tors. theta energy: -17.591
Dist. restrs. and SS energy: 8.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -288.940072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.940072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.433526 (E_RNA)
where:
Base-Base interactions energy: -205.262
where: short stacking energy: -71.884
Base-Backbone interact. energy: -0.219
local terms energy: -99.952090
where:
bonds (distance) C4'-P energy: -20.649
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -23.335
flat angles P-C4'-P energy: -8.989
tors. eta vs tors. theta energy: -20.698
Dist. restrs. and SS energy: 16.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -220.848074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.848074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.363955 (E_RNA)
where:
Base-Base interactions energy: -146.991
where: short stacking energy: -54.012
Base-Backbone interact. energy: -0.162
local terms energy: -83.211443
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -20.541
flat angles C4'-P-C4' energy: -9.657
flat angles P-C4'-P energy: -11.879
tors. eta vs tors. theta energy: -16.024
Dist. restrs. and SS energy: 9.516 (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: 4
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -227.022960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.022960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.224078 (E_RNA)
where:
Base-Base interactions energy: -166.554
where: short stacking energy: -57.898
Base-Backbone interact. energy: -1.111
local terms energy: -81.559690
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -19.477
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -13.020
Dist. restrs. and SS energy: 22.201 (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: 3
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -193.312421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.312421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.208413 (E_RNA)
where:
Base-Base interactions energy: -131.431
where: short stacking energy: -47.542
Base-Backbone interact. energy: -0.934
local terms energy: -85.870599
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -16.738
flat angles P-C4'-P energy: -8.053
tors. eta vs tors. theta energy: -17.888
Dist. restrs. and SS energy: 22.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -190.184624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.184624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.326480 (E_RNA)
where:
Base-Base interactions energy: -112.781
where: short stacking energy: -42.714
Base-Backbone interact. energy: -0.218
local terms energy: -94.939125
where:
bonds (distance) C4'-P energy: -28.634
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -24.572
flat angles P-C4'-P energy: -8.663
tors. eta vs tors. theta energy: -8.281
Dist. restrs. and SS energy: 17.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -148.136877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.136877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.146237 (E_RNA)
where:
Base-Base interactions energy: -96.776
where: short stacking energy: -45.853
Base-Backbone interact. energy: -1.025
local terms energy: -68.517113
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -18.997
flat angles C4'-P-C4' energy: -5.623
flat angles P-C4'-P energy: -6.986
tors. eta vs tors. theta energy: -10.412
Dist. restrs. and SS energy: 18.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -310.835231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.511537 (E_RNA)
where:
Base-Base interactions energy: -213.843
where: short stacking energy: -70.412
Base-Backbone interact. energy: -0.201
local terms energy: -107.467475
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -16.640
flat angles P-C4'-P energy: -11.898
tors. eta vs tors. theta energy: -22.488
Dist. restrs. and SS energy: 10.676 (S_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: 7
Temperature: 0.964286
Total energy: -309.679879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.679879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.892401 (E_RNA)
where:
Base-Base interactions energy: -213.611
where: short stacking energy: -79.444
Base-Backbone interact. energy: -0.029
local terms energy: -104.251986
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -15.832
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -18.052
Dist. restrs. and SS energy: 8.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -280.542397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.016176 (E_RNA)
where:
Base-Base interactions energy: -194.794
where: short stacking energy: -62.352
Base-Backbone interact. energy: -0.801
local terms energy: -98.421579
where:
bonds (distance) C4'-P energy: -26.333
bonds (distance) P-C4' energy: -23.768
flat angles C4'-P-C4' energy: -16.575
flat angles P-C4'-P energy: -16.325
tors. eta vs tors. theta energy: -15.420
Dist. restrs. and SS energy: 13.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -256.877959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.877959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.200622 (E_RNA)
where:
Base-Base interactions energy: -188.493
where: short stacking energy: -63.323
Base-Backbone interact. energy: -0.479
local terms energy: -86.409201
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -20.851
flat angles C4'-P-C4' energy: -13.886
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -14.826
Dist. restrs. and SS energy: 18.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -231.690992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.690992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.199616 (E_RNA)
where:
Base-Base interactions energy: -158.815
where: short stacking energy: -49.890
Base-Backbone interact. energy: -0.456
local terms energy: -89.423022
where:
bonds (distance) C4'-P energy: -24.337
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -15.381
flat angles P-C4'-P energy: -3.320
tors. eta vs tors. theta energy: -16.561
Dist. restrs. and SS energy: 16.509 (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: 6
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -207.979799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.434552 (E_RNA)
where:
Base-Base interactions energy: -144.108
where: short stacking energy: -51.059
Base-Backbone interact. energy: -0.256
local terms energy: -84.496102
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -23.631
flat angles P-C4'-P energy: -6.820
tors. eta vs tors. theta energy: -10.041
Dist. restrs. and SS energy: 20.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -181.402982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.402982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.397740 (E_RNA)
where:
Base-Base interactions energy: -114.501
where: short stacking energy: -40.808
Base-Backbone interact. energy: -0.618
local terms energy: -87.508572
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -22.241
flat angles C4'-P-C4' energy: -16.550
flat angles P-C4'-P energy: -9.664
tors. eta vs tors. theta energy: -15.812
Dist. restrs. and SS energy: 20.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -140.370428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.370428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.977494 (E_RNA)
where:
Base-Base interactions energy: -90.367
where: short stacking energy: -26.525
Base-Backbone interact. energy: -1.476
local terms energy: -82.311114
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -19.035
flat angles P-C4'-P energy: -2.344
tors. eta vs tors. theta energy: -11.838
Dist. restrs. and SS energy: 31.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -329.794076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.794076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.566191 (E_RNA)
where:
Base-Base interactions energy: -239.511
where: short stacking energy: -81.404
Base-Backbone interact. energy: -1.287
local terms energy: -98.768335
where:
bonds (distance) C4'-P energy: -21.903
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -22.008
flat angles P-C4'-P energy: -5.238
tors. eta vs tors. theta energy: -22.848
Dist. restrs. and SS energy: 9.772 (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: 1
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -322.980729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.980729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.266316 (E_RNA)
where:
Base-Base interactions energy: -226.180
where: short stacking energy: -64.755
Base-Backbone interact. energy: -0.155
local terms energy: -101.931530
where:
bonds (distance) C4'-P energy: -23.389
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -22.212
flat angles P-C4'-P energy: -10.605
tors. eta vs tors. theta energy: -18.849
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -270.419676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.419676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.778466 (E_RNA)
where:
Base-Base interactions energy: -194.155
where: short stacking energy: -69.245
Base-Backbone interact. energy: -0.570
local terms energy: -96.053787
where:
bonds (distance) C4'-P energy: -22.484
bonds (distance) P-C4' energy: -19.319
flat angles C4'-P-C4' energy: -25.254
flat angles P-C4'-P energy: -7.866
tors. eta vs tors. theta energy: -21.131
Dist. restrs. and SS energy: 20.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -284.153190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.153190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.145254 (E_RNA)
where:
Base-Base interactions energy: -190.834
where: short stacking energy: -67.125
Base-Backbone interact. energy: -0.695
local terms energy: -107.846986
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -16.666
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -17.411
Dist. restrs. and SS energy: 13.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -257.247540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.247540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.712960 (E_RNA)
where:
Base-Base interactions energy: -168.156
where: short stacking energy: -57.409
Base-Backbone interact. energy: -0.242
local terms energy: -103.315284
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -23.813
flat angles P-C4'-P energy: -12.640
tors. eta vs tors. theta energy: -9.355
Dist. restrs. and SS energy: 14.465 (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: 6
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -248.944050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.944050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.698667 (E_RNA)
where:
Base-Base interactions energy: -179.391
where: short stacking energy: -56.895
Base-Backbone interact. energy: -0.251
local terms energy: -85.563482
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -15.152
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -5.823
Dist. restrs. and SS energy: 15.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -188.323682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.323682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.349051 (E_RNA)
where:
Base-Base interactions energy: -127.387
where: short stacking energy: -45.647
Base-Backbone interact. energy: -0.506
local terms energy: -87.456179
where:
bonds (distance) C4'-P energy: -23.352
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -14.694
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -13.153
Dist. restrs. and SS energy: 27.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -148.861581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.861581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.629036 (E_RNA)
where:
Base-Base interactions energy: -95.885
where: short stacking energy: -35.019
Base-Backbone interact. energy: -1.021
local terms energy: -81.722830
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -23.807
flat angles C4'-P-C4' energy: -20.775
flat angles P-C4'-P energy: -10.138
tors. eta vs tors. theta energy: -6.168
Dist. restrs. and SS energy: 29.767 (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: 9
Temperature: 0.900000
Total energy: -346.339990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.339990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.647794 (E_RNA)
where:
Base-Base interactions energy: -248.434
where: short stacking energy: -93.792
Base-Backbone interact. energy: -0.205
local terms energy: -107.475261
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -18.539
flat angles P-C4'-P energy: -9.617
tors. eta vs tors. theta energy: -22.155
Dist. restrs. and SS energy: 9.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -331.012053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.012053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.439733 (E_RNA)
where:
Base-Base interactions energy: -234.038
where: short stacking energy: -73.483
Base-Backbone interact. energy: -0.152
local terms energy: -101.249120
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -17.049
flat angles P-C4'-P energy: -10.250
tors. eta vs tors. theta energy: -19.679
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: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -284.454504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.454504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.582131 (E_RNA)
where:
Base-Base interactions energy: -206.737
where: short stacking energy: -72.754
Base-Backbone interact. energy: -0.888
local terms energy: -98.645076
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -22.713
flat angles C4'-P-C4' energy: -15.715
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: -19.817
Dist. restrs. and SS energy: 21.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 9
Temperature: 1.092857
Total energy: -324.511252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.511252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.181143 (E_RNA)
where:
Base-Base interactions energy: -227.522
where: short stacking energy: -80.132
Base-Backbone interact. energy: -0.222
local terms energy: -102.437511
where:
bonds (distance) C4'-P energy: -25.649
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -23.004
flat angles P-C4'-P energy: -11.206
tors. eta vs tors. theta energy: -15.486
Dist. restrs. and SS energy: 5.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -231.775676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.775676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.146263 (E_RNA)
where:
Base-Base interactions energy: -168.559
where: short stacking energy: -49.632
Base-Backbone interact. energy: -0.584
local terms energy: -76.003908
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -22.480
flat angles C4'-P-C4' energy: -12.412
flat angles P-C4'-P energy: -5.479
tors. eta vs tors. theta energy: -10.463
Dist. restrs. and SS energy: 13.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -244.568671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.568671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.640059 (E_RNA)
where:
Base-Base interactions energy: -181.883
where: short stacking energy: -54.199
Base-Backbone interact. energy: -0.514
local terms energy: -72.340140
where:
bonds (distance) C4'-P energy: -21.020
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -14.748
flat angles P-C4'-P energy: -6.046
tors. eta vs tors. theta energy: -7.670
Dist. restrs. and SS energy: 10.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -213.219309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.219309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.761545 (E_RNA)
where:
Base-Base interactions energy: -158.512
where: short stacking energy: -45.273
Base-Backbone interact. energy: -0.875
local terms energy: -74.374252
where:
bonds (distance) C4'-P energy: -21.885
bonds (distance) P-C4' energy: -21.144
flat angles C4'-P-C4' energy: -18.016
flat angles P-C4'-P energy: -0.795
tors. eta vs tors. theta energy: -12.534
Dist. restrs. and SS energy: 20.542 (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: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -161.145077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.145077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.881579 (E_RNA)
where:
Base-Base interactions energy: -121.368
where: short stacking energy: -32.779
Base-Backbone interact. energy: -0.949
local terms energy: -67.368700
where:
bonds (distance) C4'-P energy: -13.422
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -22.726
flat angles P-C4'-P energy: -13.650
tors. eta vs tors. theta energy: 0.171
Dist. restrs. and SS energy: 27.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -335.298835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.298835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.731626 (E_RNA)
where:
Base-Base interactions energy: -235.757
where: short stacking energy: -82.650
Base-Backbone interact. energy: -0.148
local terms energy: -104.825745
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -23.268
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -19.170
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -336.347112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.347112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.292846 (E_RNA)
where:
Base-Base interactions energy: -240.513
where: short stacking energy: -79.866
Base-Backbone interact. energy: -0.719
local terms energy: -103.061200
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -22.174
flat angles P-C4'-P energy: -8.521
tors. eta vs tors. theta energy: -23.856
Dist. restrs. and SS energy: 7.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -345.776709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.776709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.806792 (E_RNA)
where:
Base-Base interactions energy: -244.428
where: short stacking energy: -74.237
Base-Backbone interact. energy: -0.118
local terms energy: -105.260990
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -25.403
flat angles P-C4'-P energy: -10.188
tors. eta vs tors. theta energy: -16.031
Dist. restrs. and SS energy: 4.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 10
Temperature: 1.092857
Total energy: -271.678654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.678654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.825515 (E_RNA)
where:
Base-Base interactions energy: -188.380
where: short stacking energy: -68.598
Base-Backbone interact. energy: -0.521
local terms energy: -103.727457
where:
bonds (distance) C4'-P energy: -15.243
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -23.733
flat angles P-C4'-P energy: -18.232
tors. eta vs tors. theta energy: -20.956
Dist. restrs. and SS energy: 20.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -256.450921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.450921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.116920 (E_RNA)
where:
Base-Base interactions energy: -179.506
where: short stacking energy: -66.247
Base-Backbone interact. energy: 1.158
local terms energy: -91.768365
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -12.491
flat angles P-C4'-P energy: -14.486
tors. eta vs tors. theta energy: -17.422
Dist. restrs. and SS energy: 13.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -208.055975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.055975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.239699 (E_RNA)
where:
Base-Base interactions energy: -152.894
where: short stacking energy: -37.533
Base-Backbone interact. energy: -0.487
local terms energy: -75.626440
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -16.487
flat angles P-C4'-P energy: -9.320
tors. eta vs tors. theta energy: -10.345
Dist. restrs. and SS energy: 20.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -223.912666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.912666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.295891 (E_RNA)
where:
Base-Base interactions energy: -144.734
where: short stacking energy: -59.464
Base-Backbone interact. energy: 0.367
local terms energy: -96.928912
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -22.629
flat angles C4'-P-C4' energy: -12.475
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -17.329
Dist. restrs. and SS energy: 17.383 (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: 8
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -171.377096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.377096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.737211 (E_RNA)
where:
Base-Base interactions energy: -112.183
where: short stacking energy: -41.422
Base-Backbone interact. energy: -0.388
local terms energy: -77.409259
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -18.124
flat angles C4'-P-C4' energy: -13.364
flat angles P-C4'-P energy: -12.818
tors. eta vs tors. theta energy: -9.330
Dist. restrs. and SS energy: 18.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -354.199188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.199188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.302294 (E_RNA)
where:
Base-Base interactions energy: -247.564
where: short stacking energy: -80.923
Base-Backbone interact. energy: 0.209
local terms energy: -109.947522
where:
bonds (distance) C4'-P energy: -30.668
bonds (distance) P-C4' energy: -24.408
flat angles C4'-P-C4' energy: -21.487
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -19.374
Dist. restrs. and SS energy: 3.103 (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: 11
Temperature: 0.964286
Total energy: -341.603667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.603667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.791121 (E_RNA)
where:
Base-Base interactions energy: -255.039
where: short stacking energy: -79.713
Base-Backbone interact. energy: -0.323
local terms energy: -94.429036
where:
bonds (distance) C4'-P energy: -22.905
bonds (distance) P-C4' energy: -20.149
flat angles C4'-P-C4' energy: -21.157
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -17.195
Dist. restrs. and SS energy: 8.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -332.192783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.192783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.130617 (E_RNA)
where:
Base-Base interactions energy: -240.564
where: short stacking energy: -80.259
Base-Backbone interact. energy: -0.207
local terms energy: -101.359207
where:
bonds (distance) C4'-P energy: -23.226
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -22.357
flat angles P-C4'-P energy: -6.039
tors. eta vs tors. theta energy: -20.458
Dist. restrs. and SS energy: 9.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -273.881769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.881769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.529892 (E_RNA)
where:
Base-Base interactions energy: -188.547
where: short stacking energy: -63.191
Base-Backbone interact. energy: -1.495
local terms energy: -95.558428
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -23.303
flat angles C4'-P-C4' energy: -18.249
flat angles P-C4'-P energy: -6.688
tors. eta vs tors. theta energy: -19.407
Dist. restrs. and SS energy: 11.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -283.082560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.082560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.093823 (E_RNA)
where:
Base-Base interactions energy: -200.905
where: short stacking energy: -81.016
Base-Backbone interact. energy: -0.170
local terms energy: -96.019064
where:
bonds (distance) C4'-P energy: -21.305
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -14.627
flat angles P-C4'-P energy: -8.496
tors. eta vs tors. theta energy: -21.165
Dist. restrs. and SS energy: 14.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 11
Temperature: 1.221429
Total energy: -242.322063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.322063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.911135 (E_RNA)
where:
Base-Base interactions energy: -162.618
where: short stacking energy: -67.352
Base-Backbone interact. energy: -0.904
local terms energy: -94.388351
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -21.214
flat angles P-C4'-P energy: -6.106
tors. eta vs tors. theta energy: -22.009
Dist. restrs. and SS energy: 15.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.285714
Total energy: -193.878182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.878182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.080376 (E_RNA)
where:
Base-Base interactions energy: -146.134
where: short stacking energy: -43.164
Base-Backbone interact. energy: 2.828
local terms energy: -73.393872
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -24.280
flat angles C4'-P-C4' energy: -8.628
flat angles P-C4'-P energy: -4.540
tors. eta vs tors. theta energy: -14.350
Dist. restrs. and SS energy: 22.202 (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: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -156.516298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.516298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.740252 (E_RNA)
where:
Base-Base interactions energy: -105.920
where: short stacking energy: -35.102
Base-Backbone interact. energy: -0.103
local terms energy: -68.717107
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -16.018
flat angles C4'-P-C4' energy: -10.781
flat angles P-C4'-P energy: -3.534
tors. eta vs tors. theta energy: -12.340
Dist. restrs. and SS energy: 18.224 (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: 1
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -360.591985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.591985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.644100 (E_RNA)
where:
Base-Base interactions energy: -256.449
where: short stacking energy: -80.317
Base-Backbone interact. energy: -0.123
local terms energy: -107.071941
where:
bonds (distance) C4'-P energy: -21.290
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -24.169
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -19.657
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -340.642834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.642834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.992062 (E_RNA)
where:
Base-Base interactions energy: -237.091
where: short stacking energy: -78.514
Base-Backbone interact. energy: 0.929
local terms energy: -114.830160
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -31.429
flat angles C4'-P-C4' energy: -25.403
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -18.986
Dist. restrs. and SS energy: 10.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -328.616004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.616004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.157055 (E_RNA)
where:
Base-Base interactions energy: -228.469
where: short stacking energy: -69.511
Base-Backbone interact. energy: -0.861
local terms energy: -107.827706
where:
bonds (distance) C4'-P energy: -29.383
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -22.966
flat angles P-C4'-P energy: -7.567
tors. eta vs tors. theta energy: -23.600
Dist. restrs. and SS energy: 8.541 (S_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: 12
Temperature: 1.092857
Total energy: -319.451552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.451552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.844355 (E_RNA)
where:
Base-Base interactions energy: -223.990
where: short stacking energy: -80.108
Base-Backbone interact. energy: -0.855
local terms energy: -103.047613
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -16.378
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -22.031
Dist. restrs. and SS energy: 8.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 12
Temperature: 1.157143
Total energy: -298.255212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.255212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.409414 (E_RNA)
where:
Base-Base interactions energy: -222.546
where: short stacking energy: -72.319
Base-Backbone interact. energy: 0.418
local terms energy: -92.281592
where:
bonds (distance) C4'-P energy: -21.640
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -12.667
Dist. restrs. and SS energy: 16.154 (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: 3
=====================================
Write number: 12
Temperature: 1.221429
Total energy: -246.401259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.401259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.737872 (E_RNA)
where:
Base-Base interactions energy: -164.170
where: short stacking energy: -60.077
Base-Backbone interact. energy: -0.848
local terms energy: -96.400150
where:
bonds (distance) C4'-P energy: -22.978
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -18.283
flat angles P-C4'-P energy: -7.554
tors. eta vs tors. theta energy: -21.484
Dist. restrs. and SS energy: 14.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -171.508161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.508161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.090344 (E_RNA)
where:
Base-Base interactions energy: -118.121
where: short stacking energy: -40.838
Base-Backbone interact. energy: -1.178
local terms energy: -81.640382
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -14.365
flat angles C4'-P-C4' energy: -22.208
flat angles P-C4'-P energy: -11.403
tors. eta vs tors. theta energy: -10.152
Dist. restrs. and SS energy: 28.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -220.563250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.563250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.461335 (E_RNA)
where:
Base-Base interactions energy: -156.079
where: short stacking energy: -52.619
Base-Backbone interact. energy: -0.354
local terms energy: -81.435610
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -19.927
flat angles C4'-P-C4' energy: -19.675
flat angles P-C4'-P energy: -10.569
tors. eta vs tors. theta energy: -15.002
Dist. restrs. and SS energy: 16.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -361.673832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.673832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.865428 (E_RNA)
where:
Base-Base interactions energy: -263.304
where: short stacking energy: -82.163
Base-Backbone interact. energy: -0.079
local terms energy: -101.482690
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -19.116
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -18.193
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -340.403635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.403635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.018878 (E_RNA)
where:
Base-Base interactions energy: -246.694
where: short stacking energy: -87.111
Base-Backbone interact. energy: -0.754
local terms energy: -100.571162
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -24.062
flat angles C4'-P-C4' energy: -15.651
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -23.787
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: 3, replica: 7
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -328.219051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.219051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.527013 (E_RNA)
where:
Base-Base interactions energy: -244.912
where: short stacking energy: -78.680
Base-Backbone interact. energy: -0.095
local terms energy: -96.987979
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -17.380
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -21.482
Dist. restrs. and SS energy: 13.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -305.604340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.604340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.090526 (E_RNA)
where:
Base-Base interactions energy: -238.882
where: short stacking energy: -81.574
Base-Backbone interact. energy: 0.020
local terms energy: -76.240628
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -16.073
flat angles P-C4'-P energy: -0.006
tors. eta vs tors. theta energy: -18.214
Dist. restrs. and SS energy: 9.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -315.068420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.068420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.696734 (E_RNA)
where:
Base-Base interactions energy: -228.602
where: short stacking energy: -84.990
Base-Backbone interact. energy: 0.962
local terms energy: -102.057359
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -24.744
flat angles P-C4'-P energy: -11.730
tors. eta vs tors. theta energy: -22.300
Dist. restrs. and SS energy: 14.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -219.167681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.167681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.022751 (E_RNA)
where:
Base-Base interactions energy: -132.714
where: short stacking energy: -55.182
Base-Backbone interact. energy: -1.027
local terms energy: -107.281842
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -25.233
flat angles P-C4'-P energy: -12.229
tors. eta vs tors. theta energy: -18.137
Dist. restrs. and SS energy: 21.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -161.919569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.919569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.020091 (E_RNA)
where:
Base-Base interactions energy: -109.585
where: short stacking energy: -32.389
Base-Backbone interact. energy: 0.193
local terms energy: -70.787800
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -20.670
flat angles C4'-P-C4' energy: -18.874
flat angles P-C4'-P energy: -9.540
tors. eta vs tors. theta energy: -0.163
Dist. restrs. and SS energy: 18.101 (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: 2
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -212.836589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.836589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.479465 (E_RNA)
where:
Base-Base interactions energy: -154.498
where: short stacking energy: -56.677
Base-Backbone interact. energy: -0.788
local terms energy: -78.634496
where:
bonds (distance) C4'-P energy: -18.949
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -15.194
flat angles P-C4'-P energy: -3.285
tors. eta vs tors. theta energy: -13.185
Dist. restrs. and SS energy: 20.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -360.613213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.291636 (E_RNA)
where:
Base-Base interactions energy: -249.771
where: short stacking energy: -80.318
Base-Backbone interact. energy: -0.097
local terms energy: -114.424039
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -26.585
flat angles P-C4'-P energy: -15.535
tors. eta vs tors. theta energy: -19.624
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -352.150910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.150910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.520941 (E_RNA)
where:
Base-Base interactions energy: -264.582
where: short stacking energy: -93.627
Base-Backbone interact. energy: -1.082
local terms energy: -95.499301
where:
bonds (distance) C4'-P energy: -22.397
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -13.431
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -19.613
Dist. restrs. and SS energy: 8.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -323.138634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.264305 (E_RNA)
where:
Base-Base interactions energy: -239.678
where: short stacking energy: -77.910
Base-Backbone interact. energy: -0.850
local terms energy: -88.736703
where:
bonds (distance) C4'-P energy: -14.824
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -15.019
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -17.282
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: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -307.709288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.709288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.455553 (E_RNA)
where:
Base-Base interactions energy: -210.822
where: short stacking energy: -84.964
Base-Backbone interact. energy: 0.930
local terms energy: -112.108748
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -15.435
tors. eta vs tors. theta energy: -20.235
Dist. restrs. and SS energy: 13.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -297.829673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.829673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.635613 (E_RNA)
where:
Base-Base interactions energy: -223.679
where: short stacking energy: -80.717
Base-Backbone interact. energy: -0.355
local terms energy: -95.601926
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -17.112
flat angles C4'-P-C4' energy: -20.661
flat angles P-C4'-P energy: -10.916
tors. eta vs tors. theta energy: -22.484
Dist. restrs. and SS energy: 21.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -254.134475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.134475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.784746 (E_RNA)
where:
Base-Base interactions energy: -179.601
where: short stacking energy: -59.557
Base-Backbone interact. energy: -1.390
local terms energy: -90.108946
where:
bonds (distance) C4'-P energy: -20.607
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -15.915
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -17.545
Dist. restrs. and SS energy: 14.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 14
Temperature: 1.285714
Total energy: -222.175109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.175109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.711547 (E_RNA)
where:
Base-Base interactions energy: -159.213
where: short stacking energy: -52.279
Base-Backbone interact. energy: -0.082
local terms energy: -85.415777
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -22.909
flat angles C4'-P-C4' energy: -12.367
flat angles P-C4'-P energy: -11.705
tors. eta vs tors. theta energy: -13.543
Dist. restrs. and SS energy: 22.536 (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: 8
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -157.847810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.847810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.788639 (E_RNA)
where:
Base-Base interactions energy: -118.464
where: short stacking energy: -34.861
Base-Backbone interact. energy: 0.329
local terms energy: -61.654056
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -13.011
flat angles C4'-P-C4' energy: -22.528
flat angles P-C4'-P energy: -4.103
tors. eta vs tors. theta energy: -5.059
Dist. restrs. and SS energy: 21.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -361.666022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.666022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.068790 (E_RNA)
where:
Base-Base interactions energy: -264.404
where: short stacking energy: -78.375
Base-Backbone interact. energy: 0.984
local terms energy: -104.649292
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -17.593
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -355.390773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.390773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.422147 (E_RNA)
where:
Base-Base interactions energy: -266.997
where: short stacking energy: -88.585
Base-Backbone interact. energy: -0.430
local terms energy: -96.717401
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -23.499
flat angles C4'-P-C4' energy: -9.154
flat angles P-C4'-P energy: -15.765
tors. eta vs tors. theta energy: -24.438
Dist. restrs. and SS energy: 8.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.028571
Total energy: -333.243364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.243364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.827691 (E_RNA)
where:
Base-Base interactions energy: -251.305
where: short stacking energy: -78.012
Base-Backbone interact. energy: -0.566
local terms energy: -86.956856
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -15.635
flat angles P-C4'-P energy: -11.411
tors. eta vs tors. theta energy: -12.091
Dist. restrs. and SS energy: 5.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -350.664668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.664668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.963170 (E_RNA)
where:
Base-Base interactions energy: -247.274
where: short stacking energy: -83.159
Base-Backbone interact. energy: -0.177
local terms energy: -112.512272
where:
bonds (distance) C4'-P energy: -21.767
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -21.019
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: -25.892
Dist. restrs. and SS energy: 9.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -307.219347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.219347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.332567 (E_RNA)
where:
Base-Base interactions energy: -216.226
where: short stacking energy: -91.743
Base-Backbone interact. energy: -1.082
local terms energy: -108.023849
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -22.026
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: -25.163
Dist. restrs. and SS energy: 18.113 (S_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: 15
Temperature: 1.221429
Total energy: -245.886368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.886368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.971068 (E_RNA)
where:
Base-Base interactions energy: -165.248
where: short stacking energy: -63.084
Base-Backbone interact. energy: 0.051
local terms energy: -102.323283
where:
bonds (distance) C4'-P energy: -21.758
bonds (distance) P-C4' energy: -17.936
flat angles C4'-P-C4' energy: -22.253
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -22.417
Dist. restrs. and SS energy: 20.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 15
Temperature: 1.285714
Total energy: -244.900480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.900480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.418686 (E_RNA)
where:
Base-Base interactions energy: -187.204
where: short stacking energy: -62.163
Base-Backbone interact. energy: -1.236
local terms energy: -67.607803
where:
bonds (distance) C4'-P energy: -21.809
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: 3.260
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -13.066
Dist. restrs. and SS energy: 9.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -144.507955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.507955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.747955 (E_RNA)
where:
Base-Base interactions energy: -101.587
where: short stacking energy: -34.493
Base-Backbone interact. energy: -1.453
local terms energy: -74.433014
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -17.599
flat angles P-C4'-P energy: -10.898
tors. eta vs tors. theta energy: -0.247
Dist. restrs. and SS energy: 32.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -363.069324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.069324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.856927 (E_RNA)
where:
Base-Base interactions energy: -267.972
where: short stacking energy: -96.115
Base-Backbone interact. energy: -0.435
local terms energy: -105.450183
where:
bonds (distance) C4'-P energy: -20.703
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -16.107
flat angles P-C4'-P energy: -16.830
tors. eta vs tors. theta energy: -24.080
Dist. restrs. and SS energy: 10.788 (S_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: 16
Temperature: 0.964286
Total energy: -356.316077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.316077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.700391 (E_RNA)
where:
Base-Base interactions energy: -261.952
where: short stacking energy: -80.348
Base-Backbone interact. energy: -0.127
local terms energy: -98.621196
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -14.952
flat angles P-C4'-P energy: -17.076
tors. eta vs tors. theta energy: -18.940
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -372.664546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.664546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.543130 (E_RNA)
where:
Base-Base interactions energy: -258.725
where: short stacking energy: -87.360
Base-Backbone interact. energy: -0.058
local terms energy: -119.759881
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -13.251
tors. eta vs tors. theta energy: -24.131
Dist. restrs. and SS energy: 5.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -318.545756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.545756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.292857 (E_RNA)
where:
Base-Base interactions energy: -241.668
where: short stacking energy: -84.466
Base-Backbone interact. energy: -0.700
local terms energy: -89.924972
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -13.295
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -14.738
Dist. restrs. and SS energy: 13.747 (S_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: 16
Temperature: 1.157143
Total energy: -286.443786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.443786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.893958 (E_RNA)
where:
Base-Base interactions energy: -195.119
where: short stacking energy: -81.513
Base-Backbone interact. energy: -0.402
local terms energy: -105.017874
where:
bonds (distance) C4'-P energy: -24.251
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -19.623
flat angles P-C4'-P energy: -13.310
tors. eta vs tors. theta energy: -26.755
Dist. restrs. and SS energy: 12.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -301.700873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.700873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.302366 (E_RNA)
where:
Base-Base interactions energy: -224.090
where: short stacking energy: -73.626
Base-Backbone interact. energy: -0.239
local terms energy: -87.973456
where:
bonds (distance) C4'-P energy: -13.539
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -19.837
flat angles P-C4'-P energy: -10.105
tors. eta vs tors. theta energy: -19.348
Dist. restrs. and SS energy: 10.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -243.988872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.988872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.505608 (E_RNA)
where:
Base-Base interactions energy: -182.052
where: short stacking energy: -59.517
Base-Backbone interact. energy: 0.680
local terms energy: -78.133051
where:
bonds (distance) C4'-P energy: -13.496
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -16.007
flat angles P-C4'-P energy: -12.406
tors. eta vs tors. theta energy: -11.367
Dist. restrs. and SS energy: 15.517 (S_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: 16
Temperature: 1.350000
Total energy: -168.895784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.895784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.662004 (E_RNA)
where:
Base-Base interactions energy: -118.714
where: short stacking energy: -41.309
Base-Backbone interact. energy: -0.693
local terms energy: -82.142048
where:
bonds (distance) C4'-P energy: -23.136
bonds (distance) P-C4' energy: -17.878
flat angles C4'-P-C4' energy: -21.813
flat angles P-C4'-P energy: -8.123
tors. eta vs tors. theta energy: -11.192
Dist. restrs. and SS energy: 31.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -366.337128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.337128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.700658 (E_RNA)
where:
Base-Base interactions energy: -271.704
where: short stacking energy: -88.502
Base-Backbone interact. energy: -0.331
local terms energy: -100.665088
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -9.236
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -24.328
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -351.670829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.670829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.876065 (E_RNA)
where:
Base-Base interactions energy: -254.168
where: short stacking energy: -91.999
Base-Backbone interact. energy: -0.055
local terms energy: -104.653021
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -10.861
tors. eta vs tors. theta energy: -22.082
Dist. restrs. and SS energy: 7.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -359.757200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.757200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.454088 (E_RNA)
where:
Base-Base interactions energy: -250.660
where: short stacking energy: -90.872
Base-Backbone interact. energy: -0.066
local terms energy: -115.727825
where:
bonds (distance) C4'-P energy: -18.517
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -28.595
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -26.222
Dist. restrs. and SS energy: 6.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -340.678413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.678413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.645441 (E_RNA)
where:
Base-Base interactions energy: -254.223
where: short stacking energy: -79.666
Base-Backbone interact. energy: -0.439
local terms energy: -94.983505
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -21.243
flat angles C4'-P-C4' energy: -14.434
flat angles P-C4'-P energy: -14.253
tors. eta vs tors. theta energy: -20.376
Dist. restrs. and SS energy: 8.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -277.661947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.661947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.900469 (E_RNA)
where:
Base-Base interactions energy: -200.548
where: short stacking energy: -60.548
Base-Backbone interact. energy: -0.254
local terms energy: -90.421573
where:
bonds (distance) C4'-P energy: -22.412
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -16.065
flat angles P-C4'-P energy: -10.400
tors. eta vs tors. theta energy: -17.462
Dist. restrs. and SS energy: 13.239 (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: 2
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -288.477541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.477541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.647482 (E_RNA)
where:
Base-Base interactions energy: -196.172
where: short stacking energy: -71.064
Base-Backbone interact. energy: 0.868
local terms energy: -104.632152
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -10.025
tors. eta vs tors. theta energy: -20.101
Dist. restrs. and SS energy: 11.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -302.052523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.052523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.237415 (E_RNA)
where:
Base-Base interactions energy: -223.465
where: short stacking energy: -80.243
Base-Backbone interact. energy: -0.543
local terms energy: -91.444408
where:
bonds (distance) C4'-P energy: -19.645
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -17.992
flat angles P-C4'-P energy: -2.923
tors. eta vs tors. theta energy: -22.052
Dist. restrs. and SS energy: 13.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -189.287800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.287800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.608289 (E_RNA)
where:
Base-Base interactions energy: -144.990
where: short stacking energy: -44.487
Base-Backbone interact. energy: -2.038
local terms energy: -65.580724
where:
bonds (distance) C4'-P energy: -26.118
bonds (distance) P-C4' energy: -13.159
flat angles C4'-P-C4' energy: -9.732
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -6.102
Dist. restrs. and SS energy: 23.320 (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: 18
Temperature: 0.900000
Total energy: -369.746960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.746960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.006128 (E_RNA)
where:
Base-Base interactions energy: -266.412
where: short stacking energy: -85.952
Base-Backbone interact. energy: -0.171
local terms energy: -112.584993
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -14.862
flat angles P-C4'-P energy: -15.681
tors. eta vs tors. theta energy: -27.075
Dist. restrs. and SS energy: 9.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -336.838481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.838481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.225579 (E_RNA)
where:
Base-Base interactions energy: -237.146
where: short stacking energy: -73.821
Base-Backbone interact. energy: -0.124
local terms energy: -108.955643
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -22.834
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -20.740
Dist. restrs. and SS energy: 9.387 (S_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: 18
Temperature: 1.028571
Total energy: -365.500875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.500875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.968120 (E_RNA)
where:
Base-Base interactions energy: -277.040
where: short stacking energy: -89.680
Base-Backbone interact. energy: -0.631
local terms energy: -96.297117
where:
bonds (distance) C4'-P energy: -16.591
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -19.956
flat angles P-C4'-P energy: -17.340
tors. eta vs tors. theta energy: -20.222
Dist. restrs. and SS energy: 8.467 (S_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: 18
Temperature: 1.092857
Total energy: -341.273336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.273336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.687186 (E_RNA)
where:
Base-Base interactions energy: -246.856
where: short stacking energy: -91.570
Base-Backbone interact. energy: 2.219
local terms energy: -108.050221
where:
bonds (distance) C4'-P energy: -14.623
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -21.559
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -29.991
Dist. restrs. and SS energy: 11.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -301.640886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.640886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.041754 (E_RNA)
where:
Base-Base interactions energy: -219.816
where: short stacking energy: -81.697
Base-Backbone interact. energy: 0.773
local terms energy: -94.999064
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -6.323
flat angles P-C4'-P energy: -12.844
tors. eta vs tors. theta energy: -25.667
Dist. restrs. and SS energy: 12.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -283.830972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.830972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.048111 (E_RNA)
where:
Base-Base interactions energy: -197.709
where: short stacking energy: -64.938
Base-Backbone interact. energy: -0.365
local terms energy: -96.974111
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -23.483
flat angles C4'-P-C4' energy: -16.165
flat angles P-C4'-P energy: -14.118
tors. eta vs tors. theta energy: -24.625
Dist. restrs. and SS energy: 11.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -296.449681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.449681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.305654 (E_RNA)
where:
Base-Base interactions energy: -209.906
where: short stacking energy: -70.079
Base-Backbone interact. energy: 0.111
local terms energy: -100.254115
where:
bonds (distance) C4'-P energy: -15.512
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -18.060
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -21.032
Dist. restrs. and SS energy: 12.856 (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: 18
Temperature: 1.350000
Total energy: -178.648986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.648986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.577350 (E_RNA)
where:
Base-Base interactions energy: -127.288
where: short stacking energy: -48.031
Base-Backbone interact. energy: 1.664
local terms energy: -97.551682
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -7.913
Dist. restrs. and SS energy: 43.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -368.854358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.854358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.363341 (E_RNA)
where:
Base-Base interactions energy: -272.667
where: short stacking energy: -99.110
Base-Backbone interact. energy: 0.100
local terms energy: -107.395679
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -26.983
flat angles C4'-P-C4' energy: -14.071
flat angles P-C4'-P energy: -13.425
tors. eta vs tors. theta energy: -27.133
Dist. restrs. and SS energy: 10.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 19
Temperature: 0.964286
Total energy: -350.257700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.257700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.036464 (E_RNA)
where:
Base-Base interactions energy: -252.848
where: short stacking energy: -89.738
Base-Backbone interact. energy: -0.976
local terms energy: -107.212833
where:
bonds (distance) C4'-P energy: -24.887
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -27.731
flat angles P-C4'-P energy: -8.163
tors. eta vs tors. theta energy: -19.613
Dist. restrs. and SS energy: 10.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.028571
Total energy: -338.501121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.501121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.952746 (E_RNA)
where:
Base-Base interactions energy: -241.924
where: short stacking energy: -82.041
Base-Backbone interact. energy: 0.199
local terms energy: -106.228194
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -24.677
flat angles P-C4'-P energy: -11.563
tors. eta vs tors. theta energy: -18.771
Dist. restrs. and SS energy: 9.452 (S_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: -358.312334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.312334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.660208 (E_RNA)
where:
Base-Base interactions energy: -254.588
where: short stacking energy: -88.463
Base-Backbone interact. energy: -0.085
local terms energy: -109.987360
where:
bonds (distance) C4'-P energy: -26.191
bonds (distance) P-C4' energy: -21.548
flat angles C4'-P-C4' energy: -25.237
flat angles P-C4'-P energy: -10.430
tors. eta vs tors. theta energy: -26.582
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: 5, replica: 2
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -313.358470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.358470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.279573 (E_RNA)
where:
Base-Base interactions energy: -229.733
where: short stacking energy: -86.355
Base-Backbone interact. energy: -0.463
local terms energy: -97.182771
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -11.021
flat angles P-C4'-P energy: -13.491
tors. eta vs tors. theta energy: -21.741
Dist. restrs. and SS energy: 13.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -301.948569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.948569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.337475 (E_RNA)
where:
Base-Base interactions energy: -222.007
where: short stacking energy: -63.967
Base-Backbone interact. energy: -0.175
local terms energy: -95.869859
where:
bonds (distance) C4'-P energy: -16.585
bonds (distance) P-C4' energy: -13.222
flat angles C4'-P-C4' energy: -23.954
flat angles P-C4'-P energy: -16.361
tors. eta vs tors. theta energy: -25.748
Dist. restrs. and SS energy: 15.389 (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: 19
Temperature: 1.285714
Total energy: -262.850128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.850128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.738496 (E_RNA)
where:
Base-Base interactions energy: -201.534
where: short stacking energy: -56.011
Base-Backbone interact. energy: -0.318
local terms energy: -81.418836
where:
bonds (distance) C4'-P energy: -19.814
bonds (distance) P-C4' energy: -15.091
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -15.808
Dist. restrs. and SS energy: 17.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -205.400515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.400515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.801908 (E_RNA)
where:
Base-Base interactions energy: -141.271
where: short stacking energy: -58.617
Base-Backbone interact. energy: -0.622
local terms energy: -85.908945
where:
bonds (distance) C4'-P energy: -19.845
bonds (distance) P-C4' energy: -18.379
flat angles C4'-P-C4' energy: -17.376
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -20.105
Dist. restrs. and SS energy: 22.401 (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: 5
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -375.292318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.292318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.284643 (E_RNA)
where:
Base-Base interactions energy: -270.943
where: short stacking energy: -98.315
Base-Backbone interact. energy: -0.163
local terms energy: -119.588926
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -19.946
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -26.028
Dist. restrs. and SS energy: 12.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -357.723275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.723275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.341840 (E_RNA)
where:
Base-Base interactions energy: -262.916
where: short stacking energy: -87.056
Base-Backbone interact. energy: -0.547
local terms energy: -104.878556
where:
bonds (distance) C4'-P energy: -14.215
bonds (distance) P-C4' energy: -24.883
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -20.626
Dist. restrs. and SS energy: 10.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -326.134432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.134432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.261473 (E_RNA)
where:
Base-Base interactions energy: -243.067
where: short stacking energy: -73.301
Base-Backbone interact. energy: 0.015
local terms energy: -94.209619
where:
bonds (distance) C4'-P energy: -22.205
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -17.865
flat angles P-C4'-P energy: -14.330
tors. eta vs tors. theta energy: -16.373
Dist. restrs. and SS energy: 11.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -357.875803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.875803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.275578 (E_RNA)
where:
Base-Base interactions energy: -261.445
where: short stacking energy: -84.624
Base-Backbone interact. energy: -0.338
local terms energy: -102.492565
where:
bonds (distance) C4'-P energy: -22.176
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -14.675
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -25.276
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -326.161021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.161021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.530529 (E_RNA)
where:
Base-Base interactions energy: -229.908
where: short stacking energy: -79.443
Base-Backbone interact. energy: -0.035
local terms energy: -112.392712
where:
bonds (distance) C4'-P energy: -22.358
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -11.552
tors. eta vs tors. theta energy: -26.029
Dist. restrs. and SS energy: 15.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -333.241518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.241518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.906940 (E_RNA)
where:
Base-Base interactions energy: -237.802
where: short stacking energy: -91.025
Base-Backbone interact. energy: -0.451
local terms energy: -106.654013
where:
bonds (distance) C4'-P energy: -22.117
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -17.956
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -27.679
Dist. restrs. and SS energy: 11.665 (S_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: 20
Temperature: 1.285714
Total energy: -249.760722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.760722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.058950 (E_RNA)
where:
Base-Base interactions energy: -175.730
where: short stacking energy: -65.274
Base-Backbone interact. energy: -1.364
local terms energy: -92.519087
where:
bonds (distance) C4'-P energy: -16.889
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -20.535
flat angles P-C4'-P energy: -8.181
tors. eta vs tors. theta energy: -18.402
Dist. restrs. and SS energy: 19.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -272.483176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.483176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.617047 (E_RNA)
where:
Base-Base interactions energy: -192.066
where: short stacking energy: -74.619
Base-Backbone interact. energy: -0.840
local terms energy: -93.246330
where:
bonds (distance) C4'-P energy: -20.880
bonds (distance) P-C4' energy: -13.204
flat angles C4'-P-C4' energy: -22.985
flat angles P-C4'-P energy: -17.468
tors. eta vs tors. theta energy: -18.709
Dist. restrs. and SS energy: 13.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -387.197359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.197359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.976063 (E_RNA)
where:
Base-Base interactions energy: -270.018
where: short stacking energy: -99.509
Base-Backbone interact. energy: -0.055
local terms energy: -125.178870
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -20.314
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -27.978
Dist. restrs. and SS energy: 7.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -340.606791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.297180 (E_RNA)
where:
Base-Base interactions energy: -250.621
where: short stacking energy: -87.143
Base-Backbone interact. energy: -0.095
local terms energy: -98.580920
where:
bonds (distance) C4'-P energy: -21.340
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -22.360
flat angles P-C4'-P energy: -11.615
tors. eta vs tors. theta energy: -17.098
Dist. restrs. and SS energy: 8.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -342.811834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.811834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.526142 (E_RNA)
where:
Base-Base interactions energy: -246.581
where: short stacking energy: -92.825
Base-Backbone interact. energy: -0.420
local terms energy: -106.525430
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -12.647
tors. eta vs tors. theta energy: -21.377
Dist. restrs. and SS energy: 10.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -344.759931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.759931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.422132 (E_RNA)
where:
Base-Base interactions energy: -233.429
where: short stacking energy: -82.727
Base-Backbone interact. energy: -0.161
local terms energy: -125.831666
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -23.697
flat angles C4'-P-C4' energy: -28.840
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -27.353
Dist. restrs. and SS energy: 14.662 (S_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: 21
Temperature: 1.157143
Total energy: -379.021267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.021267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.025195 (E_RNA)
where:
Base-Base interactions energy: -271.438
where: short stacking energy: -89.116
Base-Backbone interact. energy: 0.045
local terms energy: -117.632007
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -21.137
flat angles P-C4'-P energy: -17.191
tors. eta vs tors. theta energy: -28.149
Dist. restrs. and SS energy: 10.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -379.261619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.261619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.536880 (E_RNA)
where:
Base-Base interactions energy: -288.072
where: short stacking energy: -106.341
Base-Backbone interact. energy: -0.920
local terms energy: -96.544732
where:
bonds (distance) C4'-P energy: -18.720
bonds (distance) P-C4' energy: -14.385
flat angles C4'-P-C4' energy: -12.999
flat angles P-C4'-P energy: -17.713
tors. eta vs tors. theta energy: -32.728
Dist. restrs. and SS energy: 6.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -267.131871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.131871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.776359 (E_RNA)
where:
Base-Base interactions energy: -189.496
where: short stacking energy: -69.554
Base-Backbone interact. energy: -0.248
local terms energy: -93.188981
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -25.466
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: -15.023
Dist. restrs. and SS energy: 15.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -274.347016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.347016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.591438 (E_RNA)
where:
Base-Base interactions energy: -204.735
where: short stacking energy: -63.525
Base-Backbone interact. energy: -0.262
local terms energy: -75.594778
where:
bonds (distance) C4'-P energy: -19.147
bonds (distance) P-C4' energy: -20.524
flat angles C4'-P-C4' energy: -14.612
flat angles P-C4'-P energy: -4.092
tors. eta vs tors. theta energy: -17.220
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -392.353042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.353042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.607675 (E_RNA)
where:
Base-Base interactions energy: -276.288
where: short stacking energy: -98.464
Base-Backbone interact. energy: -0.168
local terms energy: -126.662329
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -26.825
flat angles C4'-P-C4' energy: -27.480
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -23.799
Dist. restrs. and SS energy: 8.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -353.095169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.095169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.455783 (E_RNA)
where:
Base-Base interactions energy: -259.254
where: short stacking energy: -76.647
Base-Backbone interact. energy: -0.196
local terms energy: -101.005639
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -19.556
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -18.949
Dist. restrs. and SS energy: 7.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -349.827628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.827628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.173321 (E_RNA)
where:
Base-Base interactions energy: -254.853
where: short stacking energy: -82.759
Base-Backbone interact. energy: -0.491
local terms energy: -107.829159
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -24.561
flat angles C4'-P-C4' energy: -21.979
flat angles P-C4'-P energy: -15.438
tors. eta vs tors. theta energy: -22.030
Dist. restrs. and SS energy: 13.346 (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: 6
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -348.204948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.204948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.718571 (E_RNA)
where:
Base-Base interactions energy: -244.755
where: short stacking energy: -84.030
Base-Backbone interact. energy: 3.045
local terms energy: -113.008665
where:
bonds (distance) C4'-P energy: -24.320
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -24.771
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -27.481
Dist. restrs. and SS energy: 6.514 (S_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: 22
Temperature: 1.157143
Total energy: -380.096299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.096299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.249360 (E_RNA)
where:
Base-Base interactions energy: -272.171
where: short stacking energy: -93.001
Base-Backbone interact. energy: -0.755
local terms energy: -112.323525
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -22.590
flat angles C4'-P-C4' energy: -19.490
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -29.446
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -363.432477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.432477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.097845 (E_RNA)
where:
Base-Base interactions energy: -271.048
where: short stacking energy: -100.139
Base-Backbone interact. energy: 0.469
local terms energy: -102.028437
where:
bonds (distance) C4'-P energy: -10.042
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -26.591
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -29.788
Dist. restrs. and SS energy: 8.665 (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: 8
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -263.894933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.894933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.198381 (E_RNA)
where:
Base-Base interactions energy: -189.018
where: short stacking energy: -66.305
Base-Backbone interact. energy: -2.047
local terms energy: -89.133224
where:
bonds (distance) C4'-P energy: -20.060
bonds (distance) P-C4' energy: -23.887
flat angles C4'-P-C4' energy: -16.353
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -16.395
Dist. restrs. and SS energy: 16.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -250.369579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.369579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.814259 (E_RNA)
where:
Base-Base interactions energy: -182.902
where: short stacking energy: -58.638
Base-Backbone interact. energy: 4.437
local terms energy: -92.382949
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -24.010
flat angles C4'-P-C4' energy: -20.467
flat angles P-C4'-P energy: -11.061
tors. eta vs tors. theta energy: -16.405
Dist. restrs. and SS energy: 20.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -386.624986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.624986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.588456 (E_RNA)
where:
Base-Base interactions energy: -268.771
where: short stacking energy: -98.423
Base-Backbone interact. energy: 0.771
local terms energy: -129.414091
where:
bonds (distance) C4'-P energy: -26.373
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -23.371
Dist. restrs. and SS energy: 7.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -361.124934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.124934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.714867 (E_RNA)
where:
Base-Base interactions energy: -269.605
where: short stacking energy: -95.034
Base-Backbone interact. energy: -0.309
local terms energy: -107.801259
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -26.785
flat angles C4'-P-C4' energy: -17.447
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -24.801
Dist. restrs. and SS energy: 16.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -339.592686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.592686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.491898 (E_RNA)
where:
Base-Base interactions energy: -243.745
where: short stacking energy: -83.431
Base-Backbone interact. energy: -0.229
local terms energy: -100.518366
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -17.793
flat angles P-C4'-P energy: -15.137
tors. eta vs tors. theta energy: -20.687
Dist. restrs. and SS energy: 4.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -414.240673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.941261 (E_RNA)
where:
Base-Base interactions energy: -297.267
where: short stacking energy: -111.122
Base-Backbone interact. energy: 0.532
local terms energy: -121.557953
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -23.894
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -30.270
Dist. restrs. and SS energy: 3.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -340.515961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.515961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.577826 (E_RNA)
where:
Base-Base interactions energy: -238.840
where: short stacking energy: -84.051
Base-Backbone interact. energy: -0.379
local terms energy: -107.358844
where:
bonds (distance) C4'-P energy: -19.385
bonds (distance) P-C4' energy: -21.820
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -19.843
tors. eta vs tors. theta energy: -26.757
Dist. restrs. and SS energy: 6.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 23
Temperature: 1.221429
Total energy: -386.971550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.971550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.571280 (E_RNA)
where:
Base-Base interactions energy: -286.434
where: short stacking energy: -98.493
Base-Backbone interact. energy: -0.296
local terms energy: -106.842202
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -16.761
flat angles C4'-P-C4' energy: -23.197
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -31.254
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -257.448357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.448357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.704522 (E_RNA)
where:
Base-Base interactions energy: -183.633
where: short stacking energy: -62.586
Base-Backbone interact. energy: 0.211
local terms energy: -89.386429
where:
bonds (distance) C4'-P energy: -18.529
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -14.543
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -19.201
Dist. restrs. and SS energy: 15.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -255.034052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.034052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.689318 (E_RNA)
where:
Base-Base interactions energy: -180.768
where: short stacking energy: -59.608
Base-Backbone interact. energy: -0.553
local terms energy: -90.563417
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -21.924
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -6.165
Dist. restrs. and SS energy: 13.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.195 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -396.460526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.460526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.981911 (E_RNA)
where:
Base-Base interactions energy: -279.239
where: short stacking energy: -105.652
Base-Backbone interact. energy: -0.138
local terms energy: -128.145935
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -24.237
Dist. restrs. and SS energy: 9.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -356.931427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.931427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.656887 (E_RNA)
where:
Base-Base interactions energy: -262.210
where: short stacking energy: -97.525
Base-Backbone interact. energy: -0.296
local terms energy: -113.150959
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -23.048
flat angles C4'-P-C4' energy: -19.434
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -26.507
Dist. restrs. and SS energy: 18.725 (S_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: 24
Temperature: 1.028571
Total energy: -414.864060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.864060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.606534 (E_RNA)
where:
Base-Base interactions energy: -299.965
where: short stacking energy: -105.944
Base-Backbone interact. energy: -0.326
local terms energy: -117.314917
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -25.640
flat angles C4'-P-C4' energy: -20.830
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -27.343
Dist. restrs. and SS energy: 2.742 (S_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: -288.379653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.379653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.905011 (E_RNA)
where:
Base-Base interactions energy: -214.001
where: short stacking energy: -64.652
Base-Backbone interact. energy: 1.358
local terms energy: -84.262170
where:
bonds (distance) C4'-P energy: -21.852
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -15.273
flat angles P-C4'-P energy: -8.163
tors. eta vs tors. theta energy: -14.122
Dist. restrs. and SS energy: 8.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -404.929559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.929559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.803008 (E_RNA)
where:
Base-Base interactions energy: -297.829
where: short stacking energy: -110.103
Base-Backbone interact. energy: -0.044
local terms energy: -118.930098
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -26.272
flat angles C4'-P-C4' energy: -24.573
flat angles P-C4'-P energy: -11.918
tors. eta vs tors. theta energy: -36.251
Dist. restrs. and SS energy: 11.873 (S_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: -325.323237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.323237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.642991 (E_RNA)
where:
Base-Base interactions energy: -226.357
where: short stacking energy: -82.758
Base-Backbone interact. energy: -0.078
local terms energy: -105.208040
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -25.439
flat angles C4'-P-C4' energy: -20.043
flat angles P-C4'-P energy: -11.619
tors. eta vs tors. theta energy: -26.415
Dist. restrs. and SS energy: 6.320 (S_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: -261.529442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.529442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.214092 (E_RNA)
where:
Base-Base interactions energy: -189.165
where: short stacking energy: -65.898
Base-Backbone interact. energy: 0.131
local terms energy: -90.488781
where:
bonds (distance) C4'-P energy: -21.314
bonds (distance) P-C4' energy: -24.969
flat angles C4'-P-C4' energy: -12.008
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -20.886
Dist. restrs. and SS energy: 14.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.308 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -247.884705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.884705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.416396 (E_RNA)
where:
Base-Base interactions energy: -152.245
where: short stacking energy: -63.750
Base-Backbone interact. energy: -0.215
local terms energy: -115.956641
where:
bonds (distance) C4'-P energy: -26.622
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -25.195
flat angles P-C4'-P energy: -9.028
tors. eta vs tors. theta energy: -25.355
Dist. restrs. and SS energy: 20.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -398.313853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.313853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.523603 (E_RNA)
where:
Base-Base interactions energy: -285.123
where: short stacking energy: -101.371
Base-Backbone interact. energy: -0.092
local terms energy: -122.490317
where:
bonds (distance) C4'-P energy: -25.218
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -27.342
Dist. restrs. and SS energy: 8.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -416.381775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.381775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.568319 (E_RNA)
where:
Base-Base interactions energy: -291.992
where: short stacking energy: -103.487
Base-Backbone interact. energy: -0.241
local terms energy: -131.334832
where:
bonds (distance) C4'-P energy: -27.172
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -26.233
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -30.184
Dist. restrs. and SS energy: 7.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -368.364256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.364256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.000887 (E_RNA)
where:
Base-Base interactions energy: -265.742
where: short stacking energy: -95.893
Base-Backbone interact. energy: 0.228
local terms energy: -116.486807
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -24.660
flat angles C4'-P-C4' energy: -26.215
flat angles P-C4'-P energy: -14.341
tors. eta vs tors. theta energy: -27.624
Dist. restrs. and SS energy: 13.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -410.650271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.650271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.973783 (E_RNA)
where:
Base-Base interactions energy: -299.117
where: short stacking energy: -110.377
Base-Backbone interact. energy: -0.085
local terms energy: -117.772134
where:
bonds (distance) C4'-P energy: -18.561
bonds (distance) P-C4' energy: -23.677
flat angles C4'-P-C4' energy: -24.881
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -38.281
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: 5, replica: 1
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -269.763914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.763914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.839023 (E_RNA)
where:
Base-Base interactions energy: -192.562
where: short stacking energy: -67.835
Base-Backbone interact. energy: -0.232
local terms energy: -90.045076
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -12.346
flat angles P-C4'-P energy: -5.647
tors. eta vs tors. theta energy: -16.789
Dist. restrs. and SS energy: 13.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -322.792483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.792483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.600808 (E_RNA)
where:
Base-Base interactions energy: -215.693
where: short stacking energy: -78.863
Base-Backbone interact. energy: 1.071
local terms energy: -118.978843
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -24.327
flat angles P-C4'-P energy: -15.799
tors. eta vs tors. theta energy: -25.834
Dist. restrs. and SS energy: 10.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 25
Temperature: 1.285714
Total energy: -276.053443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.053443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.527757 (E_RNA)
where:
Base-Base interactions energy: -192.711
where: short stacking energy: -74.099
Base-Backbone interact. energy: -0.338
local terms energy: -93.547041
where:
bonds (distance) C4'-P energy: -18.384
bonds (distance) P-C4' energy: -19.790
flat angles C4'-P-C4' energy: -20.856
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -20.245
Dist. restrs. and SS energy: 9.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -222.248092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.248092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.003260 (E_RNA)
where:
Base-Base interactions energy: -164.664
where: short stacking energy: -55.980
Base-Backbone interact. energy: -0.934
local terms energy: -75.950504
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -20.839
flat angles C4'-P-C4' energy: -15.801
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -10.938
Dist. restrs. and SS energy: 18.755 (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: 2
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -429.855206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.855206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.529131 (E_RNA)
where:
Base-Base interactions energy: -297.426
where: short stacking energy: -100.096
Base-Backbone interact. energy: -0.994
local terms energy: -137.109992
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -30.935
Dist. restrs. and SS energy: 5.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -389.599416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.599416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.158423 (E_RNA)
where:
Base-Base interactions energy: -285.366
where: short stacking energy: -91.541
Base-Backbone interact. energy: -0.444
local terms energy: -112.690983
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -22.199
flat angles C4'-P-C4' energy: -22.401
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -26.593
Dist. restrs. and SS energy: 8.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -428.878013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.878013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.377810 (E_RNA)
where:
Base-Base interactions energy: -310.322
where: short stacking energy: -118.544
Base-Backbone interact. energy: -0.017
local terms energy: -126.039006
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -36.293
Dist. restrs. and SS energy: 7.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -346.857522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.857522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.645118 (E_RNA)
where:
Base-Base interactions energy: -253.408
where: short stacking energy: -94.376
Base-Backbone interact. energy: -0.011
local terms energy: -106.226152
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -10.021
flat angles P-C4'-P energy: -19.104
tors. eta vs tors. theta energy: -24.864
Dist. restrs. and SS energy: 12.788 (S_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: 26
Temperature: 1.157143
Total energy: -358.726115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.726115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.137443 (E_RNA)
where:
Base-Base interactions energy: -260.149
where: short stacking energy: -100.190
Base-Backbone interact. energy: -0.393
local terms energy: -112.595394
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -20.106
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -9.842
tors. eta vs tors. theta energy: -33.605
Dist. restrs. and SS energy: 14.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -240.446852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.446852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.722180 (E_RNA)
where:
Base-Base interactions energy: -173.743
where: short stacking energy: -58.843
Base-Backbone interact. energy: -0.168
local terms energy: -81.954331
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -18.414
flat angles P-C4'-P energy: -5.668
tors. eta vs tors. theta energy: -12.173
Dist. restrs. and SS energy: 14.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -269.230759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.230759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.214564 (E_RNA)
where:
Base-Base interactions energy: -193.969
where: short stacking energy: -66.120
Base-Backbone interact. energy: 0.402
local terms energy: -94.851967
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -21.676
flat angles P-C4'-P energy: -9.910
tors. eta vs tors. theta energy: -14.810
Dist. restrs. and SS energy: 17.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -277.007367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.007367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.550851 (E_RNA)
where:
Base-Base interactions energy: -193.547
where: short stacking energy: -70.523
Base-Backbone interact. energy: -0.450
local terms energy: -100.553486
where:
bonds (distance) C4'-P energy: -17.745
bonds (distance) P-C4' energy: -21.894
flat angles C4'-P-C4' energy: -25.002
flat angles P-C4'-P energy: -16.443
tors. eta vs tors. theta energy: -19.469
Dist. restrs. and SS energy: 17.543 (S_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: 27
Temperature: 0.900000
Total energy: -425.279778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.279778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.396054 (E_RNA)
where:
Base-Base interactions energy: -298.006
where: short stacking energy: -100.001
Base-Backbone interact. energy: -0.841
local terms energy: -134.549661
where:
bonds (distance) C4'-P energy: -25.363
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -28.134
Dist. restrs. and SS energy: 8.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -428.088095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.088095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.121741 (E_RNA)
where:
Base-Base interactions energy: -306.011
where: short stacking energy: -119.700
Base-Backbone interact. energy: -0.007
local terms energy: -131.344999
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -27.207
flat angles P-C4'-P energy: -14.391
tors. eta vs tors. theta energy: -38.151
Dist. restrs. and SS energy: 9.034 (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: 5
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -362.627824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.627824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.342150 (E_RNA)
where:
Base-Base interactions energy: -265.092
where: short stacking energy: -86.831
Base-Backbone interact. energy: -0.257
local terms energy: -106.405975
where:
bonds (distance) C4'-P energy: -26.673
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -11.711
tors. eta vs tors. theta energy: -25.873
Dist. restrs. and SS energy: 7.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -351.294256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.294256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.912904 (E_RNA)
where:
Base-Base interactions energy: -252.825
where: short stacking energy: -91.677
Base-Backbone interact. energy: -0.196
local terms energy: -109.891904
where:
bonds (distance) C4'-P energy: -28.502
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -17.265
flat angles P-C4'-P energy: -12.556
tors. eta vs tors. theta energy: -23.233
Dist. restrs. and SS energy: 11.619 (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: 6
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -381.077792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.077792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.662760 (E_RNA)
where:
Base-Base interactions energy: -287.785
where: short stacking energy: -107.816
Base-Backbone interact. energy: -0.480
local terms energy: -108.398072
where:
bonds (distance) C4'-P energy: -12.573
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -20.045
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -36.822
Dist. restrs. and SS energy: 15.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -316.167104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.167104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.208109 (E_RNA)
where:
Base-Base interactions energy: -234.858
where: short stacking energy: -77.708
Base-Backbone interact. energy: -0.156
local terms energy: -94.193800
where:
bonds (distance) C4'-P energy: -17.833
bonds (distance) P-C4' energy: -21.473
flat angles C4'-P-C4' energy: -22.859
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -18.205
Dist. restrs. and SS energy: 13.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -258.540862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.540862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.178275 (E_RNA)
where:
Base-Base interactions energy: -190.986
where: short stacking energy: -70.404
Base-Backbone interact. energy: -0.083
local terms energy: -89.109599
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -23.025
flat angles C4'-P-C4' energy: -13.268
flat angles P-C4'-P energy: -12.481
tors. eta vs tors. theta energy: -13.237
Dist. restrs. and SS energy: 21.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -286.845562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.845562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.475889 (E_RNA)
where:
Base-Base interactions energy: -213.567
where: short stacking energy: -66.404
Base-Backbone interact. energy: -0.071
local terms energy: -83.838406
where:
bonds (distance) C4'-P energy: -23.583
bonds (distance) P-C4' energy: -11.870
flat angles C4'-P-C4' energy: -11.352
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -23.902
Dist. restrs. and SS energy: 10.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -455.909409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.909409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.925987 (E_RNA)
where:
Base-Base interactions energy: -325.150
where: short stacking energy: -117.965
Base-Backbone interact. energy: -0.057
local terms energy: -137.719036
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -38.192
Dist. restrs. and SS energy: 7.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -425.392434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.392434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.730893 (E_RNA)
where:
Base-Base interactions energy: -304.621
where: short stacking energy: -106.494
Base-Backbone interact. energy: -0.515
local terms energy: -128.764257
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -23.974
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -30.056
Dist. restrs. and SS energy: 8.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -369.169843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.169843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.134576 (E_RNA)
where:
Base-Base interactions energy: -273.596
where: short stacking energy: -102.667
Base-Backbone interact. energy: -0.874
local terms energy: -105.285466
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -14.388
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -26.646
Dist. restrs. and SS energy: 7.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -355.574369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.574369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.871131 (E_RNA)
where:
Base-Base interactions energy: -264.948
where: short stacking energy: -100.898
Base-Backbone interact. energy: 0.163
local terms energy: -105.680959
where:
bonds (distance) C4'-P energy: -19.874
bonds (distance) P-C4' energy: -22.085
flat angles C4'-P-C4' energy: -25.755
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -22.169
Dist. restrs. and SS energy: 13.297 (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: 6
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -397.167102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.167102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.312552 (E_RNA)
where:
Base-Base interactions energy: -292.707
where: short stacking energy: -96.845
Base-Backbone interact. energy: -0.258
local terms energy: -111.347581
where:
bonds (distance) C4'-P energy: -18.311
bonds (distance) P-C4' energy: -26.618
flat angles C4'-P-C4' energy: -23.568
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -27.690
Dist. restrs. and SS energy: 7.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -314.817341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.817341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.538479 (E_RNA)
where:
Base-Base interactions energy: -227.709
where: short stacking energy: -75.029
Base-Backbone interact. energy: -0.103
local terms energy: -98.601208
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -28.886
flat angles C4'-P-C4' energy: -18.357
flat angles P-C4'-P energy: -13.113
tors. eta vs tors. theta energy: -16.997
Dist. restrs. and SS energy: 8.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 28
Temperature: 1.285714
Total energy: -288.037413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.037413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.147740 (E_RNA)
where:
Base-Base interactions energy: -203.585
where: short stacking energy: -65.804
Base-Backbone interact. energy: 1.540
local terms energy: -103.568651
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -26.482
flat angles C4'-P-C4' energy: -26.650
flat angles P-C4'-P energy: -11.721
tors. eta vs tors. theta energy: -18.111
Dist. restrs. and SS energy: 16.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -229.908482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.908482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.772357 (E_RNA)
where:
Base-Base interactions energy: -162.553
where: short stacking energy: -59.381
Base-Backbone interact. energy: -0.729
local terms energy: -98.490085
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -18.338
flat angles P-C4'-P energy: -13.487
tors. eta vs tors. theta energy: -10.633
Dist. restrs. and SS energy: 31.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -460.143643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.143643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.747638 (E_RNA)
where:
Base-Base interactions energy: -336.700
where: short stacking energy: -131.173
Base-Backbone interact. energy: -0.052
local terms energy: -131.995119
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -16.445
tors. eta vs tors. theta energy: -41.242
Dist. restrs. and SS energy: 8.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -413.006627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.481332 (E_RNA)
where:
Base-Base interactions energy: -297.521
where: short stacking energy: -102.760
Base-Backbone interact. energy: -0.394
local terms energy: -120.566748
where:
bonds (distance) C4'-P energy: -25.894
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -22.109
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -29.012
Dist. restrs. and SS energy: 5.475 (S_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: 29
Temperature: 1.028571
Total energy: -381.502350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.502350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.619206 (E_RNA)
where:
Base-Base interactions energy: -274.198
where: short stacking energy: -88.457
Base-Backbone interact. energy: -0.048
local terms energy: -117.373364
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -23.246
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -22.113
Dist. restrs. and SS energy: 10.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -415.224726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.224726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.529076 (E_RNA)
where:
Base-Base interactions energy: -298.788
where: short stacking energy: -107.485
Base-Backbone interact. energy: -0.234
local terms energy: -120.507563
where:
bonds (distance) C4'-P energy: -19.389
bonds (distance) P-C4' energy: -23.100
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -32.185
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -328.748688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.748688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.165789 (E_RNA)
where:
Base-Base interactions energy: -239.377
where: short stacking energy: -94.063
Base-Backbone interact. energy: -0.471
local terms energy: -101.317067
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -9.355
flat angles C4'-P-C4' energy: -23.993
flat angles P-C4'-P energy: -17.234
tors. eta vs tors. theta energy: -23.102
Dist. restrs. and SS energy: 12.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -281.793130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.793130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.736536 (E_RNA)
where:
Base-Base interactions energy: -190.768
where: short stacking energy: -58.939
Base-Backbone interact. energy: 1.725
local terms energy: -101.754861
where:
bonds (distance) C4'-P energy: -18.498
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -17.885
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -21.465
Dist. restrs. and SS energy: 8.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -287.941359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.941359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.657593 (E_RNA)
where:
Base-Base interactions energy: -200.741
where: short stacking energy: -68.263
Base-Backbone interact. energy: -0.922
local terms energy: -102.604239
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -24.520
flat angles C4'-P-C4' energy: -16.370
flat angles P-C4'-P energy: -16.176
tors. eta vs tors. theta energy: -20.784
Dist. restrs. and SS energy: 14.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -198.404672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.404672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.199945 (E_RNA)
where:
Base-Base interactions energy: -158.318
where: short stacking energy: -54.025
Base-Backbone interact. energy: -0.151
local terms energy: -57.730431
where:
bonds (distance) C4'-P energy: -15.823
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -2.672
flat angles P-C4'-P energy: -6.658
tors. eta vs tors. theta energy: -11.171
Dist. restrs. and SS energy: 17.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -458.574695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.574695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.449766 (E_RNA)
where:
Base-Base interactions energy: -321.933
where: short stacking energy: -124.664
Base-Backbone interact. energy: -0.051
local terms energy: -142.465498
where:
bonds (distance) C4'-P energy: -32.074
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -13.243
tors. eta vs tors. theta energy: -39.962
Dist. restrs. and SS energy: 5.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -422.154028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.154028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.012654 (E_RNA)
where:
Base-Base interactions energy: -300.279
where: short stacking energy: -97.992
Base-Backbone interact. energy: -0.330
local terms energy: -129.852289
where:
bonds (distance) C4'-P energy: -29.856
bonds (distance) P-C4' energy: -24.434
flat angles C4'-P-C4' energy: -24.343
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -32.666
Dist. restrs. and SS energy: 7.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.028571
Total energy: -427.807151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.807151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.152881 (E_RNA)
where:
Base-Base interactions energy: -304.819
where: short stacking energy: -106.039
Base-Backbone interact. energy: -0.354
local terms energy: -127.979821
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -20.868
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -34.786
Dist. restrs. and SS energy: 5.346 (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: 5
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -366.193808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.193808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.868912 (E_RNA)
where:
Base-Base interactions energy: -262.293
where: short stacking energy: -80.596
Base-Backbone interact. energy: -0.358
local terms energy: -114.875236
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -22.944
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -23.191
Dist. restrs. and SS energy: 10.675 (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: 30
Temperature: 1.157143
Total energy: -299.970707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.970707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.742751 (E_RNA)
where:
Base-Base interactions energy: -218.386
where: short stacking energy: -75.135
Base-Backbone interact. energy: -0.646
local terms energy: -91.710997
where:
bonds (distance) C4'-P energy: -19.586
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -18.557
flat angles P-C4'-P energy: -7.576
tors. eta vs tors. theta energy: -17.932
Dist. restrs. and SS energy: 10.772 (S_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: 30
Temperature: 1.221429
Total energy: -307.322187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.322187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.237765 (E_RNA)
where:
Base-Base interactions energy: -217.616
where: short stacking energy: -86.250
Base-Backbone interact. energy: 1.410
local terms energy: -109.031951
where:
bonds (distance) C4'-P energy: -22.770
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -22.614
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -23.982
Dist. restrs. and SS energy: 17.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -272.772186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.772186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.540165 (E_RNA)
where:
Base-Base interactions energy: -210.059
where: short stacking energy: -76.363
Base-Backbone interact. energy: -0.221
local terms energy: -79.260285
where:
bonds (distance) C4'-P energy: -11.959
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -20.432
flat angles P-C4'-P energy: -9.268
tors. eta vs tors. theta energy: -15.649
Dist. restrs. and SS energy: 16.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -218.322652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.322652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.933355 (E_RNA)
where:
Base-Base interactions energy: -155.940
where: short stacking energy: -60.563
Base-Backbone interact. energy: -0.603
local terms energy: -87.389650
where:
bonds (distance) C4'-P energy: -14.538
bonds (distance) P-C4' energy: -27.455
flat angles C4'-P-C4' energy: -11.160
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -14.980
Dist. restrs. and SS energy: 25.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -455.798153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.798153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.609315 (E_RNA)
where:
Base-Base interactions energy: -321.157
where: short stacking energy: -123.636
Base-Backbone interact. energy: 0.341
local terms energy: -140.793209
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -27.607
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -40.536
Dist. restrs. and SS energy: 5.811 (S_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: 31
Temperature: 0.964286
Total energy: -442.177955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.177955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.192723 (E_RNA)
where:
Base-Base interactions energy: -316.845
where: short stacking energy: -115.550
Base-Backbone interact. energy: 0.319
local terms energy: -130.667276
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -30.851
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -31.846
Dist. restrs. and SS energy: 5.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -409.078157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.078157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.587184 (E_RNA)
where:
Base-Base interactions energy: -301.162
where: short stacking energy: -104.477
Base-Backbone interact. energy: -1.530
local terms energy: -116.894877
where:
bonds (distance) C4'-P energy: -22.518
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -19.557
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -28.510
Dist. restrs. and SS energy: 10.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -354.277556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.277556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.111989 (E_RNA)
where:
Base-Base interactions energy: -260.657
where: short stacking energy: -79.637
Base-Backbone interact. energy: 2.009
local terms energy: -104.464237
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -18.758
flat angles P-C4'-P energy: -13.194
tors. eta vs tors. theta energy: -23.815
Dist. restrs. and SS energy: 8.834 (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: 3
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -281.292823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.292823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.968601 (E_RNA)
where:
Base-Base interactions energy: -202.034
where: short stacking energy: -67.595
Base-Backbone interact. energy: -0.223
local terms energy: -94.207896
where:
bonds (distance) C4'-P energy: -18.870
bonds (distance) P-C4' energy: -22.675
flat angles C4'-P-C4' energy: -12.427
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -19.043
Dist. restrs. and SS energy: 12.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -328.831484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.658145 (E_RNA)
where:
Base-Base interactions energy: -236.382
where: short stacking energy: -72.909
Base-Backbone interact. energy: -0.275
local terms energy: -111.632105
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -23.614
flat angles C4'-P-C4' energy: -24.111
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -21.353
Dist. restrs. and SS energy: 15.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.631 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 31
Temperature: 1.285714
Total energy: -290.183385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.183385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.258726 (E_RNA)
where:
Base-Base interactions energy: -208.951
where: short stacking energy: -83.918
Base-Backbone interact. energy: 0.648
local terms energy: -101.956001
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -24.422
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -20.917
Dist. restrs. and SS energy: 20.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -268.944340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.944340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.273467 (E_RNA)
where:
Base-Base interactions energy: -198.772
where: short stacking energy: -80.237
Base-Backbone interact. energy: 0.441
local terms energy: -89.943008
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -19.507
flat angles C4'-P-C4' energy: -19.601
flat angles P-C4'-P energy: -11.647
tors. eta vs tors. theta energy: -15.216
Dist. restrs. and SS energy: 19.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -449.353257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.353257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.970704 (E_RNA)
where:
Base-Base interactions energy: -325.372
where: short stacking energy: -117.076
Base-Backbone interact. energy: -0.153
local terms energy: -126.445826
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -22.835
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -33.497
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -450.281638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.281638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.476528 (E_RNA)
where:
Base-Base interactions energy: -326.488
where: short stacking energy: -126.933
Base-Backbone interact. energy: 0.644
local terms energy: -131.632383
where:
bonds (distance) C4'-P energy: -21.283
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -43.492
Dist. restrs. and SS energy: 7.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -422.341969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.341969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.818132 (E_RNA)
where:
Base-Base interactions energy: -303.741
where: short stacking energy: -110.810
Base-Backbone interact. energy: 0.123
local terms energy: -125.446092
where:
bonds (distance) C4'-P energy: -21.637
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -30.339
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -350.325689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.325689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.713946 (E_RNA)
where:
Base-Base interactions energy: -258.282
where: short stacking energy: -89.776
Base-Backbone interact. energy: -0.229
local terms energy: -103.239899
where:
bonds (distance) C4'-P energy: -20.169
bonds (distance) P-C4' energy: -22.529
flat angles C4'-P-C4' energy: -26.126
flat angles P-C4'-P energy: -13.076
tors. eta vs tors. theta energy: -21.340
Dist. restrs. and SS energy: 11.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -338.131827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.131827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.456660 (E_RNA)
where:
Base-Base interactions energy: -249.874
where: short stacking energy: -79.457
Base-Backbone interact. energy: -1.058
local terms energy: -97.834998
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -24.039
flat angles P-C4'-P energy: -10.761
tors. eta vs tors. theta energy: -21.064
Dist. restrs. and SS energy: 9.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -282.473846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.473846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.620579 (E_RNA)
where:
Base-Base interactions energy: -214.357
where: short stacking energy: -66.009
Base-Backbone interact. energy: -0.494
local terms energy: -79.842911
where:
bonds (distance) C4'-P energy: -19.506
bonds (distance) P-C4' energy: -18.209
flat angles C4'-P-C4' energy: -11.272
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -19.657
Dist. restrs. and SS energy: 11.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -268.230230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.230230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.239520 (E_RNA)
where:
Base-Base interactions energy: -184.269
where: short stacking energy: -62.350
Base-Backbone interact. energy: -0.811
local terms energy: -101.159102
where:
bonds (distance) C4'-P energy: -22.272
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -20.493
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -18.343
Dist. restrs. and SS energy: 18.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -273.239685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.239685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.087288 (E_RNA)
where:
Base-Base interactions energy: -203.523
where: short stacking energy: -69.785
Base-Backbone interact. energy: -1.111
local terms energy: -79.453083
where:
bonds (distance) C4'-P energy: -16.759
bonds (distance) P-C4' energy: -20.658
flat angles C4'-P-C4' energy: -16.341
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: -14.733
Dist. restrs. and SS energy: 10.848 (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: 6
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -457.033363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.033363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.286265 (E_RNA)
where:
Base-Base interactions energy: -330.645
where: short stacking energy: -119.371
Base-Backbone interact. energy: -0.302
local terms energy: -130.340050
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -23.887
flat angles C4'-P-C4' energy: -24.836
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -32.940
Dist. restrs. and SS energy: 4.253 (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: 2
=====================================
Write number: 33
Temperature: 0.964286
Total energy: -430.920482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.920482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.122463 (E_RNA)
where:
Base-Base interactions energy: -307.295
where: short stacking energy: -117.073
Base-Backbone interact. energy: -0.592
local terms energy: -129.012061
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -23.057
flat angles P-C4'-P energy: -17.984
tors. eta vs tors. theta energy: -31.155
Dist. restrs. and SS energy: 5.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -447.943807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.943807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.098490 (E_RNA)
where:
Base-Base interactions energy: -324.797
where: short stacking energy: -127.041
Base-Backbone interact. energy: -0.125
local terms energy: -132.176686
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -25.389
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -17.381
tors. eta vs tors. theta energy: -40.840
Dist. restrs. and SS energy: 9.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -346.630168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.630168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.750017 (E_RNA)
where:
Base-Base interactions energy: -254.798
where: short stacking energy: -94.798
Base-Backbone interact. energy: -0.105
local terms energy: -101.977780
where:
bonds (distance) C4'-P energy: -18.587
bonds (distance) P-C4' energy: -19.155
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -24.529
Dist. restrs. and SS energy: 10.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -326.266886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.266886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.037391 (E_RNA)
where:
Base-Base interactions energy: -241.315
where: short stacking energy: -80.013
Base-Backbone interact. energy: -1.049
local terms energy: -95.037899
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -16.711
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: -21.611
Dist. restrs. and SS energy: 10.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -295.142070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.142070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.391696 (E_RNA)
where:
Base-Base interactions energy: -219.424
where: short stacking energy: -74.821
Base-Backbone interact. energy: -0.212
local terms energy: -92.755057
where:
bonds (distance) C4'-P energy: -17.565
bonds (distance) P-C4' energy: -25.131
flat angles C4'-P-C4' energy: -24.788
flat angles P-C4'-P energy: -9.024
tors. eta vs tors. theta energy: -16.247
Dist. restrs. and SS energy: 17.250 (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: 3
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -288.634694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.634694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.534432 (E_RNA)
where:
Base-Base interactions energy: -199.598
where: short stacking energy: -72.886
Base-Backbone interact. energy: -0.740
local terms energy: -98.196340
where:
bonds (distance) C4'-P energy: -22.979
bonds (distance) P-C4' energy: -21.360
flat angles C4'-P-C4' energy: -16.583
flat angles P-C4'-P energy: -9.381
tors. eta vs tors. theta energy: -27.893
Dist. restrs. and SS energy: 9.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -258.760466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.760466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.842803 (E_RNA)
where:
Base-Base interactions energy: -192.752
where: short stacking energy: -65.071
Base-Backbone interact. energy: -1.185
local terms energy: -78.905614
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -11.286
flat angles C4'-P-C4' energy: -22.097
flat angles P-C4'-P energy: -3.935
tors. eta vs tors. theta energy: -16.877
Dist. restrs. and SS energy: 14.082 (S_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: 34
Temperature: 0.900000
Total energy: -436.083593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.083593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.020710 (E_RNA)
where:
Base-Base interactions energy: -326.188
where: short stacking energy: -117.299
Base-Backbone interact. energy: -0.113
local terms energy: -114.894432
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -21.186
flat angles C4'-P-C4' energy: -21.111
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -34.011
Dist. restrs. and SS energy: 4.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -433.501429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.501429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.340557 (E_RNA)
where:
Base-Base interactions energy: -311.087
where: short stacking energy: -118.300
Base-Backbone interact. energy: -0.383
local terms energy: -132.869853
where:
bonds (distance) C4'-P energy: -26.415
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -34.434
Dist. restrs. and SS energy: 10.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -444.193968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.193968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.615082 (E_RNA)
where:
Base-Base interactions energy: -323.952
where: short stacking energy: -128.830
Base-Backbone interact. energy: -0.025
local terms energy: -128.638627
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -24.260
flat angles C4'-P-C4' energy: -23.965
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -37.335
Dist. restrs. and SS energy: 8.421 (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: 5
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -325.662761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.662761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.341908 (E_RNA)
where:
Base-Base interactions energy: -243.620
where: short stacking energy: -90.122
Base-Backbone interact. energy: -0.225
local terms energy: -92.496914
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -21.995
flat angles C4'-P-C4' energy: -17.668
flat angles P-C4'-P energy: -10.731
tors. eta vs tors. theta energy: -21.128
Dist. restrs. and SS energy: 10.679 (S_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: 34
Temperature: 1.157143
Total energy: -321.589291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.589291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.744429 (E_RNA)
where:
Base-Base interactions energy: -232.020
where: short stacking energy: -84.945
Base-Backbone interact. energy: -0.182
local terms energy: -100.542489
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -20.787
flat angles P-C4'-P energy: -12.892
tors. eta vs tors. theta energy: -21.616
Dist. restrs. and SS energy: 11.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -313.947535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.947535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.588581 (E_RNA)
where:
Base-Base interactions energy: -226.249
where: short stacking energy: -87.107
Base-Backbone interact. energy: -0.483
local terms energy: -101.403285
where:
bonds (distance) C4'-P energy: -22.329
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -22.718
flat angles P-C4'-P energy: -15.878
tors. eta vs tors. theta energy: -16.359
Dist. restrs. and SS energy: 13.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -271.001623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.001623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.452523 (E_RNA)
where:
Base-Base interactions energy: -194.693
where: short stacking energy: -70.279
Base-Backbone interact. energy: 0.370
local terms energy: -92.130151
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -10.975
flat angles C4'-P-C4' energy: -17.184
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -22.358
Dist. restrs. and SS energy: 15.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -285.355581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.355581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.259590 (E_RNA)
where:
Base-Base interactions energy: -200.389
where: short stacking energy: -70.699
Base-Backbone interact. energy: -0.620
local terms energy: -93.251138
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -22.227
flat angles C4'-P-C4' energy: -16.908
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -22.756
Dist. restrs. and SS energy: 8.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -452.763767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.763767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.743889 (E_RNA)
where:
Base-Base interactions energy: -333.442
where: short stacking energy: -121.738
Base-Backbone interact. energy: 0.937
local terms energy: -124.356588
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -10.701
tors. eta vs tors. theta energy: -34.013
Dist. restrs. and SS energy: 3.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -445.463406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.463406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.730577 (E_RNA)
where:
Base-Base interactions energy: -318.735
where: short stacking energy: -128.544
Base-Backbone interact. energy: 0.812
local terms energy: -136.098693
where:
bonds (distance) C4'-P energy: -26.626
bonds (distance) P-C4' energy: -25.924
flat angles C4'-P-C4' energy: -25.179
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -40.130
Dist. restrs. and SS energy: 7.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -432.871414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.871414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.919646 (E_RNA)
where:
Base-Base interactions energy: -312.695
where: short stacking energy: -122.105
Base-Backbone interact. energy: -0.803
local terms energy: -125.422224
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -21.701
flat angles P-C4'-P energy: -10.216
tors. eta vs tors. theta energy: -33.094
Dist. restrs. and SS energy: 6.048 (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: 1
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -347.140975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.140975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.870992 (E_RNA)
where:
Base-Base interactions energy: -247.069
where: short stacking energy: -86.110
Base-Backbone interact. energy: -0.968
local terms energy: -106.834186
where:
bonds (distance) C4'-P energy: -17.164
bonds (distance) P-C4' energy: -26.845
flat angles C4'-P-C4' energy: -24.380
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -24.480
Dist. restrs. and SS energy: 7.730 (S_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: 35
Temperature: 1.157143
Total energy: -317.388283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.388283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.088007 (E_RNA)
where:
Base-Base interactions energy: -232.545
where: short stacking energy: -84.624
Base-Backbone interact. energy: -0.397
local terms energy: -93.343233
where:
bonds (distance) C4'-P energy: -16.601
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -13.041
flat angles P-C4'-P energy: -12.042
tors. eta vs tors. theta energy: -23.820
Dist. restrs. and SS energy: 8.700 (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: 4
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -319.908996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.908996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.125156 (E_RNA)
where:
Base-Base interactions energy: -221.432
where: short stacking energy: -76.960
Base-Backbone interact. energy: -0.259
local terms energy: -106.434174
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -26.383
flat angles C4'-P-C4' energy: -23.769
flat angles P-C4'-P energy: -8.593
tors. eta vs tors. theta energy: -28.561
Dist. restrs. and SS energy: 8.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -275.746805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.746805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.395520 (E_RNA)
where:
Base-Base interactions energy: -208.077
where: short stacking energy: -64.575
Base-Backbone interact. energy: -0.260
local terms energy: -82.059272
where:
bonds (distance) C4'-P energy: -18.545
bonds (distance) P-C4' energy: -21.059
flat angles C4'-P-C4' energy: -19.170
flat angles P-C4'-P energy: -10.763
tors. eta vs tors. theta energy: -12.523
Dist. restrs. and SS energy: 14.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -300.189675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.189675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.261990 (E_RNA)
where:
Base-Base interactions energy: -216.576
where: short stacking energy: -72.549
Base-Backbone interact. energy: -0.169
local terms energy: -92.517125
where:
bonds (distance) C4'-P energy: -22.935
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -18.626
flat angles P-C4'-P energy: -5.490
tors. eta vs tors. theta energy: -24.491
Dist. restrs. and SS energy: 9.072 (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: 36
Temperature: 0.900000
Total energy: -456.777318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.777318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.886639 (E_RNA)
where:
Base-Base interactions energy: -323.214
where: short stacking energy: -133.858
Base-Backbone interact. energy: -0.244
local terms energy: -142.428638
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -40.578
Dist. restrs. and SS energy: 9.109 (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: 2
=====================================
Write number: 36
Temperature: 0.964286
Total energy: -434.230415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.230415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.460438 (E_RNA)
where:
Base-Base interactions energy: -320.025
where: short stacking energy: -114.310
Base-Backbone interact. energy: -0.493
local terms energy: -117.027970
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -18.203
flat angles P-C4'-P energy: -20.825
tors. eta vs tors. theta energy: -26.576
Dist. restrs. and SS energy: 3.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 36
Temperature: 1.028571
Total energy: -434.607410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.607410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.154031 (E_RNA)
where:
Base-Base interactions energy: -313.287
where: short stacking energy: -122.559
Base-Backbone interact. energy: -0.602
local terms energy: -127.265663
where:
bonds (distance) C4'-P energy: -29.057
bonds (distance) P-C4' energy: -27.708
flat angles C4'-P-C4' energy: -20.545
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -31.132
Dist. restrs. and SS energy: 6.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 36
Temperature: 1.092857
Total energy: -340.644422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.644422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.541019 (E_RNA)
where:
Base-Base interactions energy: -239.991
where: short stacking energy: -88.870
Base-Backbone interact. energy: -0.100
local terms energy: -111.658479
where:
bonds (distance) C4'-P energy: -29.458
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -26.362
flat angles P-C4'-P energy: -9.693
tors. eta vs tors. theta energy: -22.345
Dist. restrs. and SS energy: 10.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.157143
Total energy: -336.878739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.878739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.077670 (E_RNA)
where:
Base-Base interactions energy: -238.312
where: short stacking energy: -86.634
Base-Backbone interact. energy: -0.474
local terms energy: -109.291401
where:
bonds (distance) C4'-P energy: -23.485
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -20.680
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: -25.091
Dist. restrs. and SS energy: 11.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -312.086683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.086683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.739205 (E_RNA)
where:
Base-Base interactions energy: -230.336
where: short stacking energy: -78.119
Base-Backbone interact. energy: -0.507
local terms energy: -90.395476
where:
bonds (distance) C4'-P energy: -20.804
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -14.214
flat angles P-C4'-P energy: -7.254
tors. eta vs tors. theta energy: -23.991
Dist. restrs. and SS energy: 8.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 36
Temperature: 1.285714
Total energy: -303.894630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.894630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.366471 (E_RNA)
where:
Base-Base interactions energy: -216.552
where: short stacking energy: -78.707
Base-Backbone interact. energy: -0.531
local terms energy: -100.283618
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -21.817
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -25.478
Dist. restrs. and SS energy: 13.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -298.907344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.907344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.020290 (E_RNA)
where:
Base-Base interactions energy: -230.311
where: short stacking energy: -75.671
Base-Backbone interact. energy: -0.476
local terms energy: -83.837541
where:
bonds (distance) C4'-P energy: -17.052
bonds (distance) P-C4' energy: -18.373
flat angles C4'-P-C4' energy: -20.164
flat angles P-C4'-P energy: -7.898
tors. eta vs tors. theta energy: -20.351
Dist. restrs. and SS energy: 15.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -453.361577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.361577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.126163 (E_RNA)
where:
Base-Base interactions energy: -317.979
where: short stacking energy: -121.719
Base-Backbone interact. energy: -0.095
local terms energy: -145.052654
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -19.908
tors. eta vs tors. theta energy: -40.742
Dist. restrs. and SS energy: 9.765 (S_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: 37
Temperature: 0.964286
Total energy: -442.313489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.313489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.724852 (E_RNA)
where:
Base-Base interactions energy: -322.743
where: short stacking energy: -120.634
Base-Backbone interact. energy: -0.164
local terms energy: -124.817709
where:
bonds (distance) C4'-P energy: -24.970
bonds (distance) P-C4' energy: -17.195
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -17.935
tors. eta vs tors. theta energy: -33.125
Dist. restrs. and SS energy: 5.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -401.623048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.623048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.811669 (E_RNA)
where:
Base-Base interactions energy: -292.083
where: short stacking energy: -98.688
Base-Backbone interact. energy: -1.103
local terms energy: -114.625381
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -24.928
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -28.982
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 37
Temperature: 1.092857
Total energy: -345.768610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.768610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.034650 (E_RNA)
where:
Base-Base interactions energy: -245.948
where: short stacking energy: -93.048
Base-Backbone interact. energy: -0.015
local terms energy: -112.480742
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -24.573
flat angles P-C4'-P energy: -13.137
tors. eta vs tors. theta energy: -22.732
Dist. restrs. and SS energy: 11.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -332.900199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.900199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.421926 (E_RNA)
where:
Base-Base interactions energy: -231.809
where: short stacking energy: -82.107
Base-Backbone interact. energy: -0.108
local terms energy: -113.505028
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -22.927
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -24.106
Dist. restrs. and SS energy: 12.522 (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: 5
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -303.542484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.542484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.149937 (E_RNA)
where:
Base-Base interactions energy: -227.756
where: short stacking energy: -68.623
Base-Backbone interact. energy: -1.301
local terms energy: -87.456405
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -15.403
flat angles P-C4'-P energy: -9.227
tors. eta vs tors. theta energy: -16.753
Dist. restrs. and SS energy: 12.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -324.019192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.019192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.683193 (E_RNA)
where:
Base-Base interactions energy: -236.376
where: short stacking energy: -90.915
Base-Backbone interact. energy: -0.686
local terms energy: -97.132916
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -15.342
flat angles P-C4'-P energy: -14.252
tors. eta vs tors. theta energy: -24.169
Dist. restrs. and SS energy: 9.664 (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: 8
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -279.228073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.228073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.064181 (E_RNA)
where:
Base-Base interactions energy: -220.525
where: short stacking energy: -85.067
Base-Backbone interact. energy: -1.953
local terms energy: -77.051330
where:
bonds (distance) C4'-P energy: -13.929
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -8.177
flat angles P-C4'-P energy: -15.409
tors. eta vs tors. theta energy: -20.425
Dist. restrs. and SS energy: 17.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -445.499860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.499860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.664238 (E_RNA)
where:
Base-Base interactions energy: -321.010
where: short stacking energy: -128.129
Base-Backbone interact. energy: 0.596
local terms energy: -136.249734
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -24.958
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -37.445
Dist. restrs. and SS energy: 11.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -444.811550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.811550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.393558 (E_RNA)
where:
Base-Base interactions energy: -322.348
where: short stacking energy: -113.609
Base-Backbone interact. energy: -0.449
local terms energy: -125.596761
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -23.253
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -32.249
Dist. restrs. and SS energy: 3.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.028571
Total energy: -413.774964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.774964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.023799 (E_RNA)
where:
Base-Base interactions energy: -307.160
where: short stacking energy: -104.712
Base-Backbone interact. energy: -0.619
local terms energy: -110.532623
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -11.270
flat angles P-C4'-P energy: -13.967
tors. eta vs tors. theta energy: -33.103
Dist. restrs. and SS energy: 4.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 38
Temperature: 1.092857
Total energy: -360.603420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.603420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.208429 (E_RNA)
where:
Base-Base interactions energy: -266.625
where: short stacking energy: -94.683
Base-Backbone interact. energy: -0.390
local terms energy: -105.193160
where:
bonds (distance) C4'-P energy: -15.023
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -21.242
flat angles P-C4'-P energy: -12.601
tors. eta vs tors. theta energy: -26.934
Dist. restrs. and SS energy: 11.605 (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: 4
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -353.482583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.482583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.632443 (E_RNA)
where:
Base-Base interactions energy: -243.931
where: short stacking energy: -87.973
Base-Backbone interact. energy: -0.079
local terms energy: -121.622708
where:
bonds (distance) C4'-P energy: -25.832
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -27.544
Dist. restrs. and SS energy: 12.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.221429
Total energy: -335.582616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.582616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.286099 (E_RNA)
where:
Base-Base interactions energy: -244.346
where: short stacking energy: -80.966
Base-Backbone interact. energy: 1.486
local terms energy: -105.048186
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -19.082
flat angles C4'-P-C4' energy: -17.082
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -27.392
Dist. restrs. and SS energy: 9.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -322.330604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.330604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.749498 (E_RNA)
where:
Base-Base interactions energy: -244.567
where: short stacking energy: -85.601
Base-Backbone interact. energy: 3.391
local terms energy: -85.573556
where:
bonds (distance) C4'-P energy: -19.162
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -16.592
flat angles P-C4'-P energy: -8.704
tors. eta vs tors. theta energy: -18.992
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: 8, replica: 8
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -275.975948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.708424 (E_RNA)
where:
Base-Base interactions energy: -197.524
where: short stacking energy: -71.396
Base-Backbone interact. energy: -0.646
local terms energy: -90.979568
where:
bonds (distance) C4'-P energy: -19.428
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -17.332
flat angles P-C4'-P energy: -6.182
tors. eta vs tors. theta energy: -24.118
Dist. restrs. and SS energy: 11.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -459.288075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.288075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.615003 (E_RNA)
where:
Base-Base interactions energy: -329.064
where: short stacking energy: -126.214
Base-Backbone interact. energy: -0.191
local terms energy: -137.359876
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -27.858
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -37.117
Dist. restrs. and SS energy: 7.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -449.210252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.210252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.897475 (E_RNA)
where:
Base-Base interactions energy: -333.141
where: short stacking energy: -118.157
Base-Backbone interact. energy: -0.190
local terms energy: -118.566628
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -23.543
flat angles P-C4'-P energy: -15.086
tors. eta vs tors. theta energy: -36.251
Dist. restrs. and SS energy: 2.687 (S_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: 39
Temperature: 1.028571
Total energy: -413.595749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.595749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.861573 (E_RNA)
where:
Base-Base interactions energy: -309.761
where: short stacking energy: -106.971
Base-Backbone interact. energy: -0.697
local terms energy: -106.403610
where:
bonds (distance) C4'-P energy: -23.459
bonds (distance) P-C4' energy: -21.736
flat angles C4'-P-C4' energy: -12.023
flat angles P-C4'-P energy: -16.128
tors. eta vs tors. theta energy: -33.059
Dist. restrs. and SS energy: 3.266 (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: 1
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -362.502430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.502430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.271055 (E_RNA)
where:
Base-Base interactions energy: -258.542
where: short stacking energy: -99.672
Base-Backbone interact. energy: -0.853
local terms energy: -111.876184
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -23.461
flat angles P-C4'-P energy: -7.025
tors. eta vs tors. theta energy: -26.192
Dist. restrs. and SS energy: 8.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -379.038675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.038675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.304260 (E_RNA)
where:
Base-Base interactions energy: -279.037
where: short stacking energy: -102.149
Base-Backbone interact. energy: -0.170
local terms energy: -112.097480
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -19.007
flat angles C4'-P-C4' energy: -22.083
flat angles P-C4'-P energy: -17.263
tors. eta vs tors. theta energy: -29.141
Dist. restrs. and SS energy: 12.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -310.248144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.248144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.318956 (E_RNA)
where:
Base-Base interactions energy: -223.548
where: short stacking energy: -73.722
Base-Backbone interact. energy: -0.095
local terms energy: -98.130302
where:
bonds (distance) C4'-P energy: -20.255
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -14.015
flat angles P-C4'-P energy: -7.870
tors. eta vs tors. theta energy: -28.860
Dist. restrs. and SS energy: 10.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -318.368369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.368369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.334537 (E_RNA)
where:
Base-Base interactions energy: -230.644
where: short stacking energy: -83.816
Base-Backbone interact. energy: -0.066
local terms energy: -97.837997
where:
bonds (distance) C4'-P energy: -19.165
bonds (distance) P-C4' energy: -16.688
flat angles C4'-P-C4' energy: -18.017
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -25.324
Dist. restrs. and SS energy: 7.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -278.401564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.401564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.455798 (E_RNA)
where:
Base-Base interactions energy: -211.111
where: short stacking energy: -74.825
Base-Backbone interact. energy: 1.044
local terms energy: -78.857268
where:
bonds (distance) C4'-P energy: -10.299
bonds (distance) P-C4' energy: -17.349
flat angles C4'-P-C4' energy: -20.187
flat angles P-C4'-P energy: -8.250
tors. eta vs tors. theta energy: -22.772
Dist. restrs. and SS energy: 10.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -461.010426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.010426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.384061 (E_RNA)
where:
Base-Base interactions energy: -331.524
where: short stacking energy: -130.787
Base-Backbone interact. energy: -0.005
local terms energy: -134.854855
where:
bonds (distance) C4'-P energy: -18.124
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -24.516
flat angles P-C4'-P energy: -22.123
tors. eta vs tors. theta energy: -40.702
Dist. restrs. and SS energy: 5.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -440.382557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.382557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.361817 (E_RNA)
where:
Base-Base interactions energy: -310.268
where: short stacking energy: -118.037
Base-Backbone interact. energy: -0.201
local terms energy: -135.892652
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -27.858
flat angles C4'-P-C4' energy: -26.579
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -32.252
Dist. restrs. and SS energy: 5.979 (S_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: -413.426064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.426064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.515238 (E_RNA)
where:
Base-Base interactions energy: -301.512
where: short stacking energy: -99.892
Base-Backbone interact. energy: -0.223
local terms energy: -115.780225
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -20.221
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -26.499
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -350.068511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.068511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.479438 (E_RNA)
where:
Base-Base interactions energy: -247.984
where: short stacking energy: -90.606
Base-Backbone interact. energy: -0.065
local terms energy: -112.431008
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -28.240
flat angles C4'-P-C4' energy: -25.145
flat angles P-C4'-P energy: -9.240
tors. eta vs tors. theta energy: -23.864
Dist. restrs. and SS energy: 10.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -391.061544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.061544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.459733 (E_RNA)
where:
Base-Base interactions energy: -270.010
where: short stacking energy: -101.350
Base-Backbone interact. energy: -0.451
local terms energy: -123.999252
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -21.846
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -30.510
Dist. restrs. and SS energy: 3.398 (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: 5
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -286.812936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.812936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.059290 (E_RNA)
where:
Base-Base interactions energy: -208.965
where: short stacking energy: -78.628
Base-Backbone interact. energy: 0.011
local terms energy: -101.979028
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -19.549
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -21.275
Dist. restrs. and SS energy: 22.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -293.707918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.707918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.984333 (E_RNA)
where:
Base-Base interactions energy: -211.415
where: short stacking energy: -76.366
Base-Backbone interact. energy: 1.300
local terms energy: -94.182572
where:
bonds (distance) C4'-P energy: -21.203
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -20.389
flat angles P-C4'-P energy: -2.951
tors. eta vs tors. theta energy: -25.948
Dist. restrs. and SS energy: 10.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -293.975957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.975957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.575962 (E_RNA)
where:
Base-Base interactions energy: -229.227
where: short stacking energy: -94.153
Base-Backbone interact. energy: 4.928
local terms energy: -85.999264
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -22.313
flat angles C4'-P-C4' energy: -16.469
flat angles P-C4'-P energy: -8.539
tors. eta vs tors. theta energy: -19.893
Dist. restrs. and SS energy: 12.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.722 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -468.991803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.991803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.317578 (E_RNA)
where:
Base-Base interactions energy: -335.247
where: short stacking energy: -128.126
Base-Backbone interact. energy: -0.033
local terms energy: -140.037038
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -41.765
Dist. restrs. and SS energy: 6.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -444.292566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.292566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.298335 (E_RNA)
where:
Base-Base interactions energy: -310.891
where: short stacking energy: -125.398
Base-Backbone interact. energy: -0.149
local terms energy: -138.258884
where:
bonds (distance) C4'-P energy: -26.473
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -28.587
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -34.089
Dist. restrs. and SS energy: 5.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 41
Temperature: 1.028571
Total energy: -421.975607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.975607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.075080 (E_RNA)
where:
Base-Base interactions energy: -303.776
where: short stacking energy: -98.260
Base-Backbone interact. energy: -0.717
local terms energy: -119.612040
where:
bonds (distance) C4'-P energy: -21.452
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -29.662
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -394.241799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.241799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.557970 (E_RNA)
where:
Base-Base interactions energy: -291.885
where: short stacking energy: -107.673
Base-Backbone interact. energy: -0.255
local terms energy: -107.417948
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -18.655
flat angles C4'-P-C4' energy: -25.174
flat angles P-C4'-P energy: -14.290
tors. eta vs tors. theta energy: -29.600
Dist. restrs. and SS energy: 5.316 (S_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: 41
Temperature: 1.157143
Total energy: -362.757089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.757089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.531052 (E_RNA)
where:
Base-Base interactions energy: -266.735
where: short stacking energy: -104.651
Base-Backbone interact. energy: -0.635
local terms energy: -108.161226
where:
bonds (distance) C4'-P energy: -25.404
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -24.222
flat angles P-C4'-P energy: -13.994
tors. eta vs tors. theta energy: -25.955
Dist. restrs. and SS energy: 12.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -311.436128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.436128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.684085 (E_RNA)
where:
Base-Base interactions energy: -230.781
where: short stacking energy: -88.997
Base-Backbone interact. energy: -0.627
local terms energy: -99.239647
where:
bonds (distance) C4'-P energy: -18.213
bonds (distance) P-C4' energy: -17.278
flat angles C4'-P-C4' energy: -17.017
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -28.070
Dist. restrs. and SS energy: 18.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 41
Temperature: 1.285714
Total energy: -298.561949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.561949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.245182 (E_RNA)
where:
Base-Base interactions energy: -220.418
where: short stacking energy: -75.203
Base-Backbone interact. energy: -0.755
local terms energy: -87.072383
where:
bonds (distance) C4'-P energy: -14.048
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -11.769
flat angles P-C4'-P energy: -9.943
tors. eta vs tors. theta energy: -23.731
Dist. restrs. and SS energy: 9.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -286.238563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.238563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.438541 (E_RNA)
where:
Base-Base interactions energy: -215.052
where: short stacking energy: -74.762
Base-Backbone interact. energy: 0.611
local terms energy: -95.168603
where:
bonds (distance) C4'-P energy: -19.718
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -8.906
tors. eta vs tors. theta energy: -19.225
Dist. restrs. and SS energy: 23.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -445.838330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.838330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.132602 (E_RNA)
where:
Base-Base interactions energy: -320.198
where: short stacking energy: -124.509
Base-Backbone interact. energy: -0.070
local terms energy: -130.864929
where:
bonds (distance) C4'-P energy: -30.626
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -24.616
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -33.807
Dist. restrs. and SS energy: 5.294 (S_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: 42
Temperature: 0.964286
Total energy: -452.413201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.413201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.594758 (E_RNA)
where:
Base-Base interactions energy: -320.668
where: short stacking energy: -125.176
Base-Backbone interact. energy: -0.160
local terms energy: -138.766481
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -24.130
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -21.180
tors. eta vs tors. theta energy: -38.789
Dist. restrs. and SS energy: 7.182 (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: 2
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -440.136357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.136357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.672818 (E_RNA)
where:
Base-Base interactions energy: -335.356
where: short stacking energy: -118.137
Base-Backbone interact. energy: -1.477
local terms energy: -105.941866
where:
bonds (distance) C4'-P energy: -16.112
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -14.166
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -32.922
Dist. restrs. and SS energy: 2.536 (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: 4
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -407.917814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.917814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.959173 (E_RNA)
where:
Base-Base interactions energy: -300.302
where: short stacking energy: -104.311
Base-Backbone interact. energy: -0.078
local terms energy: -113.578988
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -21.553
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -31.994
Dist. restrs. and SS energy: 6.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -341.152849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.152849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.282140 (E_RNA)
where:
Base-Base interactions energy: -263.212
where: short stacking energy: -101.882
Base-Backbone interact. energy: 0.881
local terms energy: -90.951445
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -13.584
flat angles C4'-P-C4' energy: -19.050
flat angles P-C4'-P energy: -14.052
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 12.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -331.465310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.465310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.810593 (E_RNA)
where:
Base-Base interactions energy: -228.843
where: short stacking energy: -75.455
Base-Backbone interact. energy: -0.205
local terms energy: -113.762937
where:
bonds (distance) C4'-P energy: -23.968
bonds (distance) P-C4' energy: -20.271
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -26.556
Dist. restrs. and SS energy: 11.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -341.134373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.134373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.158996 (E_RNA)
where:
Base-Base interactions energy: -244.313
where: short stacking energy: -86.932
Base-Backbone interact. energy: -1.011
local terms energy: -106.834190
where:
bonds (distance) C4'-P energy: -18.235
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -24.586
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: -31.492
Dist. restrs. and SS energy: 11.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -280.179243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.179243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.014531 (E_RNA)
where:
Base-Base interactions energy: -211.687
where: short stacking energy: -68.974
Base-Backbone interact. energy: -1.118
local terms energy: -87.209341
where:
bonds (distance) C4'-P energy: -16.678
bonds (distance) P-C4' energy: -13.176
flat angles C4'-P-C4' energy: -24.365
flat angles P-C4'-P energy: -11.230
tors. eta vs tors. theta energy: -21.761
Dist. restrs. and SS energy: 19.835 (S_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: 43
Temperature: 0.900000
Total energy: -440.596439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.596439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.225508 (E_RNA)
where:
Base-Base interactions energy: -325.701
where: short stacking energy: -122.041
Base-Backbone interact. energy: -0.583
local terms energy: -120.941357
where:
bonds (distance) C4'-P energy: -21.216
bonds (distance) P-C4' energy: -24.859
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -14.590
tors. eta vs tors. theta energy: -34.045
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 43
Temperature: 0.964286
Total energy: -458.776600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.776600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.722780 (E_RNA)
where:
Base-Base interactions energy: -325.697
where: short stacking energy: -124.811
Base-Backbone interact. energy: -0.224
local terms energy: -143.801459
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -30.565
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -16.250
tors. eta vs tors. theta energy: -39.691
Dist. restrs. and SS energy: 10.946 (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: 2
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -434.342543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.342543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.845191 (E_RNA)
where:
Base-Base interactions energy: -325.624
where: short stacking energy: -112.837
Base-Backbone interact. energy: 0.048
local terms energy: -112.282311
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -23.279
flat angles C4'-P-C4' energy: -19.400
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -31.939
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -418.347052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.347052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.585878 (E_RNA)
where:
Base-Base interactions energy: -309.000
where: short stacking energy: -103.876
Base-Backbone interact. energy: -0.021
local terms energy: -113.565069
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -26.091
flat angles P-C4'-P energy: -11.833
tors. eta vs tors. theta energy: -35.919
Dist. restrs. and SS energy: 4.239 (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: 1
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -343.243642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.243642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.582280 (E_RNA)
where:
Base-Base interactions energy: -250.395
where: short stacking energy: -106.376
Base-Backbone interact. energy: 2.556
local terms energy: -111.743878
where:
bonds (distance) C4'-P energy: -21.033
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -28.461
Dist. restrs. and SS energy: 16.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -358.259760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.259760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.251276 (E_RNA)
where:
Base-Base interactions energy: -249.819
where: short stacking energy: -99.090
Base-Backbone interact. energy: 0.572
local terms energy: -119.003795
where:
bonds (distance) C4'-P energy: -20.967
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -21.957
flat angles P-C4'-P energy: -16.127
tors. eta vs tors. theta energy: -33.193
Dist. restrs. and SS energy: 9.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -315.123860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.123860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.967112 (E_RNA)
where:
Base-Base interactions energy: -230.478
where: short stacking energy: -84.074
Base-Backbone interact. energy: 2.771
local terms energy: -98.260198
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -18.256
flat angles C4'-P-C4' energy: -16.108
flat angles P-C4'-P energy: -15.500
tors. eta vs tors. theta energy: -21.894
Dist. restrs. and SS energy: 10.843 (S_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: 43
Temperature: 1.350000
Total energy: -298.544870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.544870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.222906 (E_RNA)
where:
Base-Base interactions energy: -210.579
where: short stacking energy: -72.222
Base-Backbone interact. energy: -0.504
local terms energy: -99.168620
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -22.471
flat angles P-C4'-P energy: -14.971
tors. eta vs tors. theta energy: -21.233
Dist. restrs. and SS energy: 11.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -476.064086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.064086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.600577 (E_RNA)
where:
Base-Base interactions energy: -344.652
where: short stacking energy: -139.294
Base-Backbone interact. energy: -0.429
local terms energy: -138.519124
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -25.866
flat angles P-C4'-P energy: -18.415
tors. eta vs tors. theta energy: -41.430
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -433.928773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.928773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.465492 (E_RNA)
where:
Base-Base interactions energy: -322.849
where: short stacking energy: -121.651
Base-Backbone interact. energy: -0.142
local terms energy: -114.474316
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -35.684
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -431.451513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.451513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.422936 (E_RNA)
where:
Base-Base interactions energy: -314.952
where: short stacking energy: -114.730
Base-Backbone interact. energy: -0.043
local terms energy: -121.428029
where:
bonds (distance) C4'-P energy: -16.858
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -24.735
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -35.123
Dist. restrs. and SS energy: 4.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -437.550197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.550197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.644841 (E_RNA)
where:
Base-Base interactions energy: -329.305
where: short stacking energy: -112.217
Base-Backbone interact. energy: -0.580
local terms energy: -112.154129
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -21.630
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -31.183
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -344.543811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.543811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.251624 (E_RNA)
where:
Base-Base interactions energy: -248.591
where: short stacking energy: -90.130
Base-Backbone interact. energy: -0.357
local terms energy: -106.303401
where:
bonds (distance) C4'-P energy: -10.985
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -24.058
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -27.955
Dist. restrs. and SS energy: 10.708 (S_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: 44
Temperature: 1.221429
Total energy: -378.369461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.369461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.517271 (E_RNA)
where:
Base-Base interactions energy: -267.046
where: short stacking energy: -89.392
Base-Backbone interact. energy: 0.286
local terms energy: -122.757957
where:
bonds (distance) C4'-P energy: -27.438
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -25.036
flat angles P-C4'-P energy: -10.144
tors. eta vs tors. theta energy: -33.178
Dist. restrs. and SS energy: 11.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -322.989462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.989462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.037475 (E_RNA)
where:
Base-Base interactions energy: -233.222
where: short stacking energy: -82.551
Base-Backbone interact. energy: 2.481
local terms energy: -102.296082
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -21.521
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -26.163
Dist. restrs. and SS energy: 10.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -332.961749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.961749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.439679 (E_RNA)
where:
Base-Base interactions energy: -240.933
where: short stacking energy: -80.947
Base-Backbone interact. energy: -0.620
local terms energy: -95.886814
where:
bonds (distance) C4'-P energy: -22.925
bonds (distance) P-C4' energy: -22.711
flat angles C4'-P-C4' energy: -18.324
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -19.716
Dist. restrs. and SS energy: 4.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -472.828211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.828211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.080349 (E_RNA)
where:
Base-Base interactions energy: -336.498
where: short stacking energy: -133.324
Base-Backbone interact. energy: -0.717
local terms energy: -144.865144
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -41.903
Dist. restrs. and SS energy: 9.252 (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: 6
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -442.082933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.082933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.664484 (E_RNA)
where:
Base-Base interactions energy: -328.194
where: short stacking energy: -115.894
Base-Backbone interact. energy: -1.022
local terms energy: -116.448572
where:
bonds (distance) C4'-P energy: -17.436
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -19.571
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -34.104
Dist. restrs. and SS energy: 3.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -421.865352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.865352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.467844 (E_RNA)
where:
Base-Base interactions energy: -305.979
where: short stacking energy: -113.840
Base-Backbone interact. energy: -0.074
local terms energy: -118.415632
where:
bonds (distance) C4'-P energy: -27.991
bonds (distance) P-C4' energy: -24.095
flat angles C4'-P-C4' energy: -23.429
flat angles P-C4'-P energy: -8.728
tors. eta vs tors. theta energy: -34.172
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: 2
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -419.688452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.688452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.852028 (E_RNA)
where:
Base-Base interactions energy: -305.930
where: short stacking energy: -108.286
Base-Backbone interact. energy: 0.477
local terms energy: -119.399633
where:
bonds (distance) C4'-P energy: -27.707
bonds (distance) P-C4' energy: -30.778
flat angles C4'-P-C4' energy: -14.854
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -28.664
Dist. restrs. and SS energy: 5.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -346.328328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.328328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.088352 (E_RNA)
where:
Base-Base interactions energy: -249.129
where: short stacking energy: -92.195
Base-Backbone interact. energy: -0.808
local terms energy: -104.150759
where:
bonds (distance) C4'-P energy: -24.789
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -17.843
flat angles P-C4'-P energy: -11.468
tors. eta vs tors. theta energy: -22.073
Dist. restrs. and SS energy: 7.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -368.308774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.308774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.812973 (E_RNA)
where:
Base-Base interactions energy: -264.493
where: short stacking energy: -98.517
Base-Backbone interact. energy: -0.113
local terms energy: -110.206889
where:
bonds (distance) C4'-P energy: -22.448
bonds (distance) P-C4' energy: -22.502
flat angles C4'-P-C4' energy: -21.586
flat angles P-C4'-P energy: -9.981
tors. eta vs tors. theta energy: -33.690
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -295.438113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.438113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.147073 (E_RNA)
where:
Base-Base interactions energy: -220.692
where: short stacking energy: -76.635
Base-Backbone interact. energy: 3.545
local terms energy: -97.999973
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -25.817
flat angles C4'-P-C4' energy: -14.939
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -23.443
Dist. restrs. and SS energy: 19.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -286.423273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.423273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.449277 (E_RNA)
where:
Base-Base interactions energy: -216.707
where: short stacking energy: -87.018
Base-Backbone interact. energy: -0.536
local terms energy: -83.353004
where:
bonds (distance) C4'-P energy: -12.559
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -21.017
flat angles P-C4'-P energy: -7.081
tors. eta vs tors. theta energy: -21.034
Dist. restrs. and SS energy: 11.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -435.405385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.976176 (E_RNA)
where:
Base-Base interactions energy: -317.787
where: short stacking energy: -118.042
Base-Backbone interact. energy: 0.478
local terms energy: -123.667803
where:
bonds (distance) C4'-P energy: -26.196
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -23.123
flat angles P-C4'-P energy: -9.218
tors. eta vs tors. theta energy: -37.746
Dist. restrs. and SS energy: 5.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -460.067845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.067845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.739168 (E_RNA)
where:
Base-Base interactions energy: -328.860
where: short stacking energy: -130.611
Base-Backbone interact. energy: -0.416
local terms energy: -139.463050
where:
bonds (distance) C4'-P energy: -22.362
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -27.376
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -42.026
Dist. restrs. and SS energy: 8.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -428.940306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.940306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.820046 (E_RNA)
where:
Base-Base interactions energy: -325.756
where: short stacking energy: -112.094
Base-Backbone interact. energy: -0.340
local terms energy: -111.388971
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -14.204
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -30.746
Dist. restrs. and SS energy: 5.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -424.339535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.339535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.226654 (E_RNA)
where:
Base-Base interactions energy: -307.883
where: short stacking energy: -116.429
Base-Backbone interact. energy: -0.131
local terms energy: -120.213289
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -18.266
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -33.356
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -418.348074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.348074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.936353 (E_RNA)
where:
Base-Base interactions energy: -293.795
where: short stacking energy: -109.867
Base-Backbone interact. energy: 0.212
local terms energy: -129.352738
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -14.402
tors. eta vs tors. theta energy: -35.966
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: 6, replica: 1
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -334.267943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.267943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.735887 (E_RNA)
where:
Base-Base interactions energy: -245.959
where: short stacking energy: -99.486
Base-Backbone interact. energy: -0.124
local terms energy: -97.652993
where:
bonds (distance) C4'-P energy: -17.119
bonds (distance) P-C4' energy: -14.991
flat angles C4'-P-C4' energy: -24.580
flat angles P-C4'-P energy: -17.398
tors. eta vs tors. theta energy: -23.566
Dist. restrs. and SS energy: 9.468 (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: 3
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -319.070923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.070923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.970485 (E_RNA)
where:
Base-Base interactions energy: -224.492
where: short stacking energy: -89.195
Base-Backbone interact. energy: 3.691
local terms energy: -108.169820
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -19.976
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -26.309
Dist. restrs. and SS energy: 9.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -291.107970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.107970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.062077 (E_RNA)
where:
Base-Base interactions energy: -212.052
where: short stacking energy: -64.225
Base-Backbone interact. energy: -0.235
local terms energy: -95.786328
where:
bonds (distance) C4'-P energy: -17.441
bonds (distance) P-C4' energy: -23.372
flat angles C4'-P-C4' energy: -18.860
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -22.945
Dist. restrs. and SS energy: 16.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -438.048272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.048272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.025624 (E_RNA)
where:
Base-Base interactions energy: -311.634
where: short stacking energy: -117.772
Base-Backbone interact. energy: 0.716
local terms energy: -134.107695
where:
bonds (distance) C4'-P energy: -28.324
bonds (distance) P-C4' energy: -22.874
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -36.446
Dist. restrs. and SS energy: 6.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 47
Temperature: 0.964286
Total energy: -443.484653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.484653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.478689 (E_RNA)
where:
Base-Base interactions energy: -325.763
where: short stacking energy: -107.829
Base-Backbone interact. energy: -0.467
local terms energy: -120.248152
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -29.134
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -441.366169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.366169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.472670 (E_RNA)
where:
Base-Base interactions energy: -322.862
where: short stacking energy: -117.522
Base-Backbone interact. energy: -0.306
local terms energy: -126.726218
where:
bonds (distance) C4'-P energy: -19.667
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -37.558
Dist. restrs. and SS energy: 8.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 47
Temperature: 1.092857
Total energy: -428.969564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.969564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.556594 (E_RNA)
where:
Base-Base interactions energy: -301.508
where: short stacking energy: -109.485
Base-Backbone interact. energy: -0.556
local terms energy: -130.491813
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -23.852
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -32.826
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: 5, replica: 4
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -411.907394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.907394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.376246 (E_RNA)
where:
Base-Base interactions energy: -298.941
where: short stacking energy: -106.256
Base-Backbone interact. energy: -0.510
local terms energy: -118.925569
where:
bonds (distance) C4'-P energy: -22.851
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -18.967
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -32.854
Dist. restrs. and SS energy: 6.469 (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: 3
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -351.963307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.963307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.466298 (E_RNA)
where:
Base-Base interactions energy: -248.812
where: short stacking energy: -97.093
Base-Backbone interact. energy: -0.801
local terms energy: -112.853063
where:
bonds (distance) C4'-P energy: -15.670
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -23.285
flat angles P-C4'-P energy: -14.774
tors. eta vs tors. theta energy: -30.536
Dist. restrs. and SS energy: 10.503 (S_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: 47
Temperature: 1.285714
Total energy: -328.546722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.546722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.381990 (E_RNA)
where:
Base-Base interactions energy: -245.391
where: short stacking energy: -90.187
Base-Backbone interact. energy: -0.156
local terms energy: -91.834954
where:
bonds (distance) C4'-P energy: -14.044
bonds (distance) P-C4' energy: -19.773
flat angles C4'-P-C4' energy: -14.250
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -22.195
Dist. restrs. and SS energy: 8.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -286.592862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.031130 (E_RNA)
where:
Base-Base interactions energy: -215.128
where: short stacking energy: -73.783
Base-Backbone interact. energy: -0.685
local terms energy: -86.218411
where:
bonds (distance) C4'-P energy: -17.523
bonds (distance) P-C4' energy: -19.646
flat angles C4'-P-C4' energy: -20.592
flat angles P-C4'-P energy: -12.073
tors. eta vs tors. theta energy: -16.384
Dist. restrs. and SS energy: 15.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -457.915861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.915861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.651531 (E_RNA)
where:
Base-Base interactions energy: -327.973
where: short stacking energy: -112.086
Base-Backbone interact. energy: -0.359
local terms energy: -131.636932
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -24.064
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -30.216
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 48
Temperature: 0.964286
Total energy: -422.737607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.737607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.725748 (E_RNA)
where:
Base-Base interactions energy: -298.128
where: short stacking energy: -107.861
Base-Backbone interact. energy: -0.121
local terms energy: -131.476800
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -36.742
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: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -442.658228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.658228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.315225 (E_RNA)
where:
Base-Base interactions energy: -326.079
where: short stacking energy: -128.311
Base-Backbone interact. energy: -0.308
local terms energy: -125.928780
where:
bonds (distance) C4'-P energy: -18.794
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -24.274
flat angles P-C4'-P energy: -16.730
tors. eta vs tors. theta energy: -36.907
Dist. restrs. and SS energy: 9.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -457.890067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.890067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.414927 (E_RNA)
where:
Base-Base interactions energy: -335.593
where: short stacking energy: -130.339
Base-Backbone interact. energy: 0.746
local terms energy: -125.567404
where:
bonds (distance) C4'-P energy: -25.239
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -25.490
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -35.837
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -425.719219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.798597 (E_RNA)
where:
Base-Base interactions energy: -315.117
where: short stacking energy: -104.123
Base-Backbone interact. energy: -0.096
local terms energy: -116.585537
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -14.403
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -34.056
Dist. restrs. and SS energy: 6.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -344.446722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.446722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.816512 (E_RNA)
where:
Base-Base interactions energy: -247.879
where: short stacking energy: -99.970
Base-Backbone interact. energy: -0.539
local terms energy: -106.398021
where:
bonds (distance) C4'-P energy: -19.488
bonds (distance) P-C4' energy: -21.733
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -12.580
tors. eta vs tors. theta energy: -30.568
Dist. restrs. and SS energy: 10.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -318.844165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.844165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.835331 (E_RNA)
where:
Base-Base interactions energy: -242.104
where: short stacking energy: -98.415
Base-Backbone interact. energy: 0.555
local terms energy: -87.286481
where:
bonds (distance) C4'-P energy: -18.586
bonds (distance) P-C4' energy: -16.118
flat angles C4'-P-C4' energy: -17.865
flat angles P-C4'-P energy: -13.521
tors. eta vs tors. theta energy: -21.196
Dist. restrs. and SS energy: 9.991 (S_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: 48
Temperature: 1.350000
Total energy: -291.306881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.306881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.653008 (E_RNA)
where:
Base-Base interactions energy: -230.182
where: short stacking energy: -77.932
Base-Backbone interact. energy: -0.396
local terms energy: -83.074473
where:
bonds (distance) C4'-P energy: -15.762
bonds (distance) P-C4' energy: -25.376
flat angles C4'-P-C4' energy: -3.005
flat angles P-C4'-P energy: -16.101
tors. eta vs tors. theta energy: -22.830
Dist. restrs. and SS energy: 22.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -452.253279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.253279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.021129 (E_RNA)
where:
Base-Base interactions energy: -338.178
where: short stacking energy: -109.919
Base-Backbone interact. energy: -0.612
local terms energy: -116.267796
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -21.331
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -31.563
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -446.230318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.230318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.732685 (E_RNA)
where:
Base-Base interactions energy: -311.797
where: short stacking energy: -120.730
Base-Backbone interact. energy: -0.193
local terms energy: -141.742709
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -33.015
flat angles C4'-P-C4' energy: -26.952
flat angles P-C4'-P energy: -18.408
tors. eta vs tors. theta energy: -35.485
Dist. restrs. and SS energy: 7.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -450.042165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.042165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.426984 (E_RNA)
where:
Base-Base interactions energy: -331.150
where: short stacking energy: -131.050
Base-Backbone interact. energy: -0.509
local terms energy: -128.767697
where:
bonds (distance) C4'-P energy: -17.130
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -40.045
Dist. restrs. and SS energy: 10.385 (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: 5
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -454.849712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.849712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.367630 (E_RNA)
where:
Base-Base interactions energy: -334.617
where: short stacking energy: -123.045
Base-Backbone interact. energy: -0.203
local terms energy: -124.706211
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -38.629
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -396.128140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.128140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.715501 (E_RNA)
where:
Base-Base interactions energy: -299.410
where: short stacking energy: -101.113
Base-Backbone interact. energy: 1.137
local terms energy: -102.442153
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -13.812
flat angles C4'-P-C4' energy: -20.626
flat angles P-C4'-P energy: -9.355
tors. eta vs tors. theta energy: -33.989
Dist. restrs. and SS energy: 4.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.221429
Total energy: -364.247959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.247959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.232384 (E_RNA)
where:
Base-Base interactions energy: -256.180
where: short stacking energy: -95.229
Base-Backbone interact. energy: -0.223
local terms energy: -115.828835
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -21.030
flat angles P-C4'-P energy: -12.845
tors. eta vs tors. theta energy: -27.327
Dist. restrs. and SS energy: 7.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -314.417427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.417427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.916988 (E_RNA)
where:
Base-Base interactions energy: -230.222
where: short stacking energy: -90.769
Base-Backbone interact. energy: -0.220
local terms energy: -95.474449
where:
bonds (distance) C4'-P energy: -27.024
bonds (distance) P-C4' energy: -19.838
flat angles C4'-P-C4' energy: -8.858
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -25.707
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: 8, replica: 8
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -245.506925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.506925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.231246 (E_RNA)
where:
Base-Base interactions energy: -181.784
where: short stacking energy: -66.828
Base-Backbone interact. energy: 1.146
local terms energy: -75.593793
where:
bonds (distance) C4'-P energy: -12.689
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -14.603
flat angles P-C4'-P energy: -8.507
tors. eta vs tors. theta energy: -17.994
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: 6
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -455.513690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.513690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.380413 (E_RNA)
where:
Base-Base interactions energy: -329.070
where: short stacking energy: -124.930
Base-Backbone interact. energy: -0.052
local terms energy: -130.258159
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -24.784
flat angles P-C4'-P energy: -14.717
tors. eta vs tors. theta energy: -36.359
Dist. restrs. and SS energy: 3.867 (S_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: 50
Temperature: 0.964286
Total energy: -461.697802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.697802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.986380 (E_RNA)
where:
Base-Base interactions energy: -339.997
where: short stacking energy: -115.132
Base-Backbone interact. energy: -0.983
local terms energy: -125.026269
where:
bonds (distance) C4'-P energy: -28.571
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -21.212
flat angles P-C4'-P energy: -15.238
tors. eta vs tors. theta energy: -30.340
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -448.056329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.056329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.338521 (E_RNA)
where:
Base-Base interactions energy: -328.409
where: short stacking energy: -123.098
Base-Backbone interact. energy: 0.992
local terms energy: -125.921012
where:
bonds (distance) C4'-P energy: -20.831
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -25.141
flat angles P-C4'-P energy: -15.571
tors. eta vs tors. theta energy: -38.873
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -448.052599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.052599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.333432 (E_RNA)
where:
Base-Base interactions energy: -325.984
where: short stacking energy: -122.563
Base-Backbone interact. energy: 1.722
local terms energy: -128.108321
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -22.364
flat angles C4'-P-C4' energy: -23.114
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -37.799
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 50
Temperature: 1.157143
Total energy: -391.616756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.616756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.130774 (E_RNA)
where:
Base-Base interactions energy: -300.616
where: short stacking energy: -110.092
Base-Backbone interact. energy: -0.258
local terms energy: -100.256633
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -16.466
flat angles C4'-P-C4' energy: -21.506
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -33.152
Dist. restrs. and SS energy: 9.514 (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: 50
Temperature: 1.221429
Total energy: -342.512361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.512361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.086405 (E_RNA)
where:
Base-Base interactions energy: -256.029
where: short stacking energy: -94.436
Base-Backbone interact. energy: -0.183
local terms energy: -91.874713
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -17.207
flat angles C4'-P-C4' energy: -18.576
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -26.600
Dist. restrs. and SS energy: 5.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.285714
Total energy: -333.321883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.321883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.487636 (E_RNA)
where:
Base-Base interactions energy: -231.420
where: short stacking energy: -80.905
Base-Backbone interact. energy: -0.344
local terms energy: -110.724429
where:
bonds (distance) C4'-P energy: -16.590
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -25.343
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -23.085
Dist. restrs. and SS energy: 9.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -242.847401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.847401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.209773 (E_RNA)
where:
Base-Base interactions energy: -182.367
where: short stacking energy: -77.310
Base-Backbone interact. energy: 1.011
local terms energy: -81.853903
where:
bonds (distance) C4'-P energy: -18.706
bonds (distance) P-C4' energy: -25.207
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -5.184
tors. eta vs tors. theta energy: -16.774
Dist. restrs. and SS energy: 20.362 (S_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: 51
Temperature: 0.900000
Total energy: -458.744397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.744397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.219277 (E_RNA)
where:
Base-Base interactions energy: -322.873
where: short stacking energy: -122.166
Base-Backbone interact. energy: -0.170
local terms energy: -141.175794
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -26.814
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -34.796
Dist. restrs. and SS energy: 5.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 51
Temperature: 0.964286
Total energy: -440.158172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.158172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.006618 (E_RNA)
where:
Base-Base interactions energy: -316.094
where: short stacking energy: -114.696
Base-Backbone interact. energy: -0.028
local terms energy: -129.557880
where:
bonds (distance) C4'-P energy: -23.920
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -24.011
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -36.883
Dist. restrs. and SS energy: 4.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -447.205217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.205217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.014215 (E_RNA)
where:
Base-Base interactions energy: -335.560
where: short stacking energy: -106.488
Base-Backbone interact. energy: -0.542
local terms energy: -116.030865
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -20.826
flat angles P-C4'-P energy: -14.475
tors. eta vs tors. theta energy: -30.884
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.119 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.092857
Total energy: -443.645343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.645343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.153275 (E_RNA)
where:
Base-Base interactions energy: -328.793
where: short stacking energy: -122.163
Base-Backbone interact. energy: -0.104
local terms energy: -117.256171
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -22.931
flat angles P-C4'-P energy: -9.396
tors. eta vs tors. theta energy: -34.612
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: 5, replica: 4
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -392.250409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.250409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.143695 (E_RNA)
where:
Base-Base interactions energy: -299.319
where: short stacking energy: -108.953
Base-Backbone interact. energy: -0.476
local terms energy: -105.349374
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -23.774
flat angles C4'-P-C4' energy: -20.032
flat angles P-C4'-P energy: -12.545
tors. eta vs tors. theta energy: -30.711
Dist. restrs. and SS energy: 12.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -344.472777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.472777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.774985 (E_RNA)
where:
Base-Base interactions energy: -239.303
where: short stacking energy: -85.619
Base-Backbone interact. energy: -0.119
local terms energy: -112.353267
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -13.694
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -29.984
Dist. restrs. and SS energy: 7.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 51
Temperature: 1.285714
Total energy: -347.769430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.769430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.401623 (E_RNA)
where:
Base-Base interactions energy: -253.246
where: short stacking energy: -86.092
Base-Backbone interact. energy: -0.159
local terms energy: -103.997224
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -21.585
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -23.455
Dist. restrs. and SS energy: 9.632 (S_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: 51
Temperature: 1.350000
Total energy: -266.657758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.657758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.272519 (E_RNA)
where:
Base-Base interactions energy: -190.981
where: short stacking energy: -75.043
Base-Backbone interact. energy: -0.880
local terms energy: -92.411485
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -16.039
flat angles C4'-P-C4' energy: -22.529
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: -22.860
Dist. restrs. and SS energy: 17.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -464.931486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.931486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.836561 (E_RNA)
where:
Base-Base interactions energy: -337.815
where: short stacking energy: -128.344
Base-Backbone interact. energy: -0.051
local terms energy: -130.971401
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -39.440
Dist. restrs. and SS energy: 3.905 (S_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: 52
Temperature: 0.964286
Total energy: -452.262110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.262110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.305995 (E_RNA)
where:
Base-Base interactions energy: -328.119
where: short stacking energy: -114.196
Base-Backbone interact. energy: -0.446
local terms energy: -126.741734
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -32.312
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: 3, replica: 2
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -447.829984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.829984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.043901 (E_RNA)
where:
Base-Base interactions energy: -329.705
where: short stacking energy: -101.482
Base-Backbone interact. energy: -0.365
local terms energy: -120.588430
where:
bonds (distance) C4'-P energy: -26.515
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -13.856
flat angles P-C4'-P energy: -16.702
tors. eta vs tors. theta energy: -34.646
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -438.593836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.593836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.049722 (E_RNA)
where:
Base-Base interactions energy: -319.581
where: short stacking energy: -115.608
Base-Backbone interact. energy: -0.047
local terms energy: -123.421577
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -22.864
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -36.239
Dist. restrs. and SS energy: 4.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -393.019565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.019565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.400282 (E_RNA)
where:
Base-Base interactions energy: -304.127
where: short stacking energy: -109.821
Base-Backbone interact. energy: -0.538
local terms energy: -95.735630
where:
bonds (distance) C4'-P energy: -15.848
bonds (distance) P-C4' energy: -20.086
flat angles C4'-P-C4' energy: -16.458
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -30.058
Dist. restrs. and SS energy: 7.381 (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: 3
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -327.604222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.604222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.633469 (E_RNA)
where:
Base-Base interactions energy: -247.126
where: short stacking energy: -91.149
Base-Backbone interact. energy: -0.401
local terms energy: -95.105890
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -11.953
flat angles C4'-P-C4' energy: -19.266
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -28.473
Dist. restrs. and SS energy: 15.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -338.728503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.728503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.149994 (E_RNA)
where:
Base-Base interactions energy: -260.179
where: short stacking energy: -82.701
Base-Backbone interact. energy: -0.246
local terms energy: -84.725542
where:
bonds (distance) C4'-P energy: -14.579
bonds (distance) P-C4' energy: -22.569
flat angles C4'-P-C4' energy: -13.115
flat angles P-C4'-P energy: -10.316
tors. eta vs tors. theta energy: -24.146
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -267.110298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.110298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.258480 (E_RNA)
where:
Base-Base interactions energy: -201.629
where: short stacking energy: -61.522
Base-Backbone interact. energy: -0.061
local terms energy: -85.193805
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -14.562
flat angles P-C4'-P energy: -9.065
tors. eta vs tors. theta energy: -18.830
Dist. restrs. and SS energy: 19.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -464.281410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.281410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.742383 (E_RNA)
where:
Base-Base interactions energy: -336.487
where: short stacking energy: -114.887
Base-Backbone interact. energy: -0.030
local terms energy: -130.225205
where:
bonds (distance) C4'-P energy: -22.483
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -26.475
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -36.590
Dist. restrs. and SS energy: 2.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -445.493369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.493369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.845640 (E_RNA)
where:
Base-Base interactions energy: -339.224
where: short stacking energy: -112.881
Base-Backbone interact. energy: 1.915
local terms energy: -112.803231
where:
bonds (distance) C4'-P energy: -25.554
bonds (distance) P-C4' energy: -22.728
flat angles C4'-P-C4' energy: -16.510
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -34.505
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -442.281763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.281763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.128778 (E_RNA)
where:
Base-Base interactions energy: -323.337
where: short stacking energy: -125.095
Base-Backbone interact. energy: 0.126
local terms energy: -125.916872
where:
bonds (distance) C4'-P energy: -28.783
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -27.066
flat angles P-C4'-P energy: -8.306
tors. eta vs tors. theta energy: -33.576
Dist. restrs. and SS energy: 6.847 (S_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: -430.071647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.071647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.745367 (E_RNA)
where:
Base-Base interactions energy: -307.038
where: short stacking energy: -112.899
Base-Backbone interact. energy: -0.081
local terms energy: -130.626544
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -23.257
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -33.471
Dist. restrs. and SS energy: 7.674 (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: 4
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -407.741036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.741036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.493926 (E_RNA)
where:
Base-Base interactions energy: -301.356
where: short stacking energy: -107.349
Base-Backbone interact. energy: -0.909
local terms energy: -115.228501
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -19.730
flat angles C4'-P-C4' energy: -25.145
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -33.124
Dist. restrs. and SS energy: 9.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -366.710840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.710840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.042139 (E_RNA)
where:
Base-Base interactions energy: -270.240
where: short stacking energy: -101.536
Base-Backbone interact. energy: -0.324
local terms energy: -104.478234
where:
bonds (distance) C4'-P energy: -20.880
bonds (distance) P-C4' energy: -17.056
flat angles C4'-P-C4' energy: -24.060
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -27.482
Dist. restrs. and SS energy: 8.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -338.032217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.032217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.596382 (E_RNA)
where:
Base-Base interactions energy: -257.091
where: short stacking energy: -95.791
Base-Backbone interact. energy: -0.256
local terms energy: -90.249388
where:
bonds (distance) C4'-P energy: -16.340
bonds (distance) P-C4' energy: -15.744
flat angles C4'-P-C4' energy: -22.428
flat angles P-C4'-P energy: -3.867
tors. eta vs tors. theta energy: -31.870
Dist. restrs. and SS energy: 9.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -275.938466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.938466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.785179 (E_RNA)
where:
Base-Base interactions energy: -202.609
where: short stacking energy: -71.824
Base-Backbone interact. energy: -1.434
local terms energy: -91.081583
where:
bonds (distance) C4'-P energy: -14.524
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -19.589
flat angles P-C4'-P energy: -9.856
tors. eta vs tors. theta energy: -22.444
Dist. restrs. and SS energy: 18.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -461.497337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.497337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.747425 (E_RNA)
where:
Base-Base interactions energy: -341.010
where: short stacking energy: -113.658
Base-Backbone interact. energy: -0.494
local terms energy: -125.089680
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -22.784
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -33.732
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.846 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -453.003734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.003734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.945663 (E_RNA)
where:
Base-Base interactions energy: -338.330
where: short stacking energy: -121.200
Base-Backbone interact. energy: -0.027
local terms energy: -117.588934
where:
bonds (distance) C4'-P energy: -14.794
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -20.059
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -35.063
Dist. restrs. and SS energy: 2.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -446.877824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.877824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.065915 (E_RNA)
where:
Base-Base interactions energy: -309.198
where: short stacking energy: -125.688
Base-Backbone interact. energy: 0.031
local terms energy: -141.898641
where:
bonds (distance) C4'-P energy: -30.490
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -39.375
Dist. restrs. and SS energy: 4.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -438.186286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.186286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.127376 (E_RNA)
where:
Base-Base interactions energy: -318.610
where: short stacking energy: -123.862
Base-Backbone interact. energy: -0.055
local terms energy: -126.462664
where:
bonds (distance) C4'-P energy: -27.066
bonds (distance) P-C4' energy: -23.123
flat angles C4'-P-C4' energy: -26.497
flat angles P-C4'-P energy: -15.035
tors. eta vs tors. theta energy: -34.742
Dist. restrs. and SS energy: 6.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -385.611504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.611504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.407549 (E_RNA)
where:
Base-Base interactions energy: -294.063
where: short stacking energy: -112.541
Base-Backbone interact. energy: 0.620
local terms energy: -100.964936
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -19.767
flat angles C4'-P-C4' energy: -9.185
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -30.275
Dist. restrs. and SS energy: 8.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -344.216707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.216707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.786648 (E_RNA)
where:
Base-Base interactions energy: -257.415
where: short stacking energy: -94.806
Base-Backbone interact. energy: -0.149
local terms energy: -93.222015
where:
bonds (distance) C4'-P energy: -9.792
bonds (distance) P-C4' energy: -24.933
flat angles C4'-P-C4' energy: -16.691
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -28.377
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -335.170134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.170134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.893663 (E_RNA)
where:
Base-Base interactions energy: -240.344
where: short stacking energy: -91.708
Base-Backbone interact. energy: -0.479
local terms energy: -103.070924
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -25.087
flat angles C4'-P-C4' energy: -22.725
flat angles P-C4'-P energy: -11.406
tors. eta vs tors. theta energy: -27.975
Dist. restrs. and SS energy: 8.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -290.130835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.130835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.144611 (E_RNA)
where:
Base-Base interactions energy: -216.413
where: short stacking energy: -76.406
Base-Backbone interact. energy: -1.383
local terms energy: -85.348946
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -20.734
flat angles C4'-P-C4' energy: -15.031
flat angles P-C4'-P energy: -7.167
tors. eta vs tors. theta energy: -24.522
Dist. restrs. and SS energy: 13.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -458.187028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.187028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.191829 (E_RNA)
where:
Base-Base interactions energy: -347.188
where: short stacking energy: -119.200
Base-Backbone interact. energy: -0.772
local terms energy: -114.983706
where:
bonds (distance) C4'-P energy: -19.118
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -19.433
flat angles P-C4'-P energy: -14.633
tors. eta vs tors. theta energy: -34.453
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -469.607536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.607536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.954260 (E_RNA)
where:
Base-Base interactions energy: -331.633
where: short stacking energy: -127.426
Base-Backbone interact. energy: -0.128
local terms energy: -142.193400
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -25.792
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -38.535
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: 3, replica: 7
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -429.785134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.785134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.187297 (E_RNA)
where:
Base-Base interactions energy: -298.679
where: short stacking energy: -110.570
Base-Backbone interact. energy: -0.001
local terms energy: -135.507247
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -22.376
flat angles C4'-P-C4' energy: -23.505
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -38.392
Dist. restrs. and SS energy: 4.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -425.598402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.598402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.075413 (E_RNA)
where:
Base-Base interactions energy: -306.899
where: short stacking energy: -112.670
Base-Backbone interact. energy: -0.141
local terms energy: -124.035969
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -19.871
flat angles C4'-P-C4' energy: -23.977
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -36.457
Dist. restrs. and SS energy: 5.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -385.606669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.606669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.237730 (E_RNA)
where:
Base-Base interactions energy: -288.475
where: short stacking energy: -101.887
Base-Backbone interact. energy: 2.035
local terms energy: -110.797808
where:
bonds (distance) C4'-P energy: -25.437
bonds (distance) P-C4' energy: -16.661
flat angles C4'-P-C4' energy: -24.251
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -26.690
Dist. restrs. and SS energy: 11.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -353.352159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.352159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.352170 (E_RNA)
where:
Base-Base interactions energy: -269.446
where: short stacking energy: -101.386
Base-Backbone interact. energy: 0.701
local terms energy: -94.607308
where:
bonds (distance) C4'-P energy: -8.934
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -13.356
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -33.326
Dist. restrs. and SS energy: 10.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 55
Temperature: 1.285714
Total energy: -332.959475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.959475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.409393 (E_RNA)
where:
Base-Base interactions energy: -240.668
where: short stacking energy: -80.696
Base-Backbone interact. energy: -2.102
local terms energy: -101.640124
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -22.348
flat angles C4'-P-C4' energy: -25.775
flat angles P-C4'-P energy: -9.326
tors. eta vs tors. theta energy: -28.747
Dist. restrs. and SS energy: 11.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -278.749738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.749738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.887120 (E_RNA)
where:
Base-Base interactions energy: -210.156
where: short stacking energy: -67.753
Base-Backbone interact. energy: 0.349
local terms energy: -89.076274
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -14.456
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -24.238
Dist. restrs. and SS energy: 18.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -474.208289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.208289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.340819 (E_RNA)
where:
Base-Base interactions energy: -329.376
where: short stacking energy: -132.343
Base-Backbone interact. energy: -0.928
local terms energy: -148.036120
where:
bonds (distance) C4'-P energy: -29.720
bonds (distance) P-C4' energy: -23.755
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -39.775
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: 2, replica: 2
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -452.200369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.200369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.742057 (E_RNA)
where:
Base-Base interactions energy: -327.002
where: short stacking energy: -104.826
Base-Backbone interact. energy: -0.631
local terms energy: -131.966459
where:
bonds (distance) C4'-P energy: -20.467
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -24.231
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -34.169
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.858 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -447.251574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.251574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.365769 (E_RNA)
where:
Base-Base interactions energy: -314.873
where: short stacking energy: -112.912
Base-Backbone interact. energy: -0.235
local terms energy: -136.257405
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -38.086
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -430.578192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.578192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.531431 (E_RNA)
where:
Base-Base interactions energy: -313.201
where: short stacking energy: -113.134
Base-Backbone interact. energy: -0.004
local terms energy: -119.326755
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -22.326
flat angles C4'-P-C4' energy: -20.497
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -35.819
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 56
Temperature: 1.157143
Total energy: -400.905292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.905292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.202290 (E_RNA)
where:
Base-Base interactions energy: -294.112
where: short stacking energy: -107.675
Base-Backbone interact. energy: -0.720
local terms energy: -111.370095
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -15.671
flat angles C4'-P-C4' energy: -21.338
flat angles P-C4'-P energy: -19.098
tors. eta vs tors. theta energy: -35.165
Dist. restrs. and SS energy: 5.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -373.207582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.207582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.867468 (E_RNA)
where:
Base-Base interactions energy: -267.785
where: short stacking energy: -101.291
Base-Backbone interact. energy: 0.513
local terms energy: -115.595712
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -22.298
flat angles C4'-P-C4' energy: -22.459
flat angles P-C4'-P energy: -13.183
tors. eta vs tors. theta energy: -32.635
Dist. restrs. and SS energy: 9.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -355.966516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.966516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.237828 (E_RNA)
where:
Base-Base interactions energy: -257.112
where: short stacking energy: -97.542
Base-Backbone interact. energy: -0.889
local terms energy: -102.236707
where:
bonds (distance) C4'-P energy: -17.634
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -21.622
flat angles P-C4'-P energy: -11.555
tors. eta vs tors. theta energy: -25.440
Dist. restrs. and SS energy: 4.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -259.291146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.291146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.027430 (E_RNA)
where:
Base-Base interactions energy: -184.727
where: short stacking energy: -72.563
Base-Backbone interact. energy: -0.336
local terms energy: -93.964151
where:
bonds (distance) C4'-P energy: -26.858
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -20.723
flat angles P-C4'-P energy: -3.725
tors. eta vs tors. theta energy: -19.597
Dist. restrs. and SS energy: 19.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -498.533376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.533376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.606893 (E_RNA)
where:
Base-Base interactions energy: -355.813
where: short stacking energy: -132.383
Base-Backbone interact. energy: -0.007
local terms energy: -143.786581
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -41.436
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: 2, replica: 2
=====================================
Write number: 57
Temperature: 0.964286
Total energy: -457.931669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.931669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.373137 (E_RNA)
where:
Base-Base interactions energy: -334.541
where: short stacking energy: -110.675
Base-Backbone interact. energy: -0.155
local terms energy: -129.374340
where:
bonds (distance) C4'-P energy: -20.831
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -23.664
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -33.946
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.697 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -436.102271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.102271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.616923 (E_RNA)
where:
Base-Base interactions energy: -313.055
where: short stacking energy: -105.100
Base-Backbone interact. energy: -0.307
local terms energy: -127.255511
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -25.187
flat angles C4'-P-C4' energy: -20.078
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -36.421
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -434.910070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.910070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.067613 (E_RNA)
where:
Base-Base interactions energy: -320.122
where: short stacking energy: -124.762
Base-Backbone interact. energy: -0.016
local terms energy: -119.929982
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -19.061
flat angles C4'-P-C4' energy: -23.787
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -38.066
Dist. restrs. and SS energy: 5.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -398.882900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.882900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.702247 (E_RNA)
where:
Base-Base interactions energy: -303.409
where: short stacking energy: -112.378
Base-Backbone interact. energy: -0.084
local terms energy: -101.209700
where:
bonds (distance) C4'-P energy: -16.373
bonds (distance) P-C4' energy: -18.793
flat angles C4'-P-C4' energy: -14.257
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -34.917
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -350.122308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.122308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.546626 (E_RNA)
where:
Base-Base interactions energy: -248.436
where: short stacking energy: -94.247
Base-Backbone interact. energy: -0.291
local terms energy: -108.819739
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -26.445
flat angles P-C4'-P energy: -5.022
tors. eta vs tors. theta energy: -29.031
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: 3
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -355.074485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.074485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.341815 (E_RNA)
where:
Base-Base interactions energy: -273.538
where: short stacking energy: -101.246
Base-Backbone interact. energy: -0.204
local terms energy: -87.599718
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -17.065
flat angles C4'-P-C4' energy: -16.494
flat angles P-C4'-P energy: -9.752
tors. eta vs tors. theta energy: -27.153
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -271.695878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.695878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.651486 (E_RNA)
where:
Base-Base interactions energy: -188.860
where: short stacking energy: -68.422
Base-Backbone interact. energy: -0.532
local terms energy: -95.259528
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -23.818
flat angles C4'-P-C4' energy: -20.950
flat angles P-C4'-P energy: -12.051
tors. eta vs tors. theta energy: -18.875
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: 5
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -494.722827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.722827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.686855 (E_RNA)
where:
Base-Base interactions energy: -360.700
where: short stacking energy: -132.233
Base-Backbone interact. energy: -0.087
local terms energy: -134.900190
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -39.196
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: 2, replica: 2
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -451.149514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.149514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.505375 (E_RNA)
where:
Base-Base interactions energy: -332.157
where: short stacking energy: -112.603
Base-Backbone interact. energy: -0.000
local terms energy: -122.931753
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -21.104
flat angles C4'-P-C4' energy: -19.733
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -33.906
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -449.912680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.912680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.642169 (E_RNA)
where:
Base-Base interactions energy: -322.300
where: short stacking energy: -123.933
Base-Backbone interact. energy: -0.008
local terms energy: -130.334018
where:
bonds (distance) C4'-P energy: -23.066
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -35.261
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: 4, replica: 6
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -419.182780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.182780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.234863 (E_RNA)
where:
Base-Base interactions energy: -306.565
where: short stacking energy: -110.759
Base-Backbone interact. energy: -0.184
local terms energy: -116.485660
where:
bonds (distance) C4'-P energy: -18.989
bonds (distance) P-C4' energy: -27.832
flat angles C4'-P-C4' energy: -21.089
flat angles P-C4'-P energy: -11.502
tors. eta vs tors. theta energy: -37.073
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -407.215259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.215259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.987852 (E_RNA)
where:
Base-Base interactions energy: -308.332
where: short stacking energy: -111.456
Base-Backbone interact. energy: -0.441
local terms energy: -101.214830
where:
bonds (distance) C4'-P energy: -13.729
bonds (distance) P-C4' energy: -24.121
flat angles C4'-P-C4' energy: -13.969
flat angles P-C4'-P energy: -13.735
tors. eta vs tors. theta energy: -35.660
Dist. restrs. and SS energy: 2.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -317.696929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.696929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.921632 (E_RNA)
where:
Base-Base interactions energy: -214.979
where: short stacking energy: -78.427
Base-Backbone interact. energy: -0.571
local terms energy: -118.371746
where:
bonds (distance) C4'-P energy: -24.928
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -13.660
tors. eta vs tors. theta energy: -20.339
Dist. restrs. and SS energy: 16.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -361.083257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.083257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.780017 (E_RNA)
where:
Base-Base interactions energy: -267.959
where: short stacking energy: -95.174
Base-Backbone interact. energy: -0.258
local terms energy: -104.563456
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -20.591
flat angles P-C4'-P energy: -11.349
tors. eta vs tors. theta energy: -29.600
Dist. restrs. and SS energy: 11.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -267.370588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.370588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.973197 (E_RNA)
where:
Base-Base interactions energy: -186.986
where: short stacking energy: -71.822
Base-Backbone interact. energy: -1.054
local terms energy: -103.932545
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -19.896
flat angles P-C4'-P energy: -12.158
tors. eta vs tors. theta energy: -22.069
Dist. restrs. and SS energy: 24.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -493.710726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.710726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.638358 (E_RNA)
where:
Base-Base interactions energy: -355.658
where: short stacking energy: -129.805
Base-Backbone interact. energy: -0.025
local terms energy: -138.955720
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -25.790
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -40.648
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -454.708276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.708276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.724020 (E_RNA)
where:
Base-Base interactions energy: -328.909
where: short stacking energy: -122.466
Base-Backbone interact. energy: -0.080
local terms energy: -132.734962
where:
bonds (distance) C4'-P energy: -21.938
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -27.973
flat angles P-C4'-P energy: -17.049
tors. eta vs tors. theta energy: -38.180
Dist. restrs. and SS energy: 7.016 (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: 2
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -450.533843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.533843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.534364 (E_RNA)
where:
Base-Base interactions energy: -327.663
where: short stacking energy: -108.031
Base-Backbone interact. energy: -0.426
local terms energy: -124.608169
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -20.510
flat angles P-C4'-P energy: -15.931
tors. eta vs tors. theta energy: -33.588
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -402.174404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.174404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.046129 (E_RNA)
where:
Base-Base interactions energy: -296.439
where: short stacking energy: -107.660
Base-Backbone interact. energy: -0.102
local terms energy: -110.505494
where:
bonds (distance) C4'-P energy: -19.982
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -22.153
flat angles P-C4'-P energy: -10.761
tors. eta vs tors. theta energy: -30.559
Dist. restrs. and SS energy: 4.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 59
Temperature: 1.157143
Total energy: -399.225978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.225978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.782377 (E_RNA)
where:
Base-Base interactions energy: -292.101
where: short stacking energy: -97.926
Base-Backbone interact. energy: 0.195
local terms energy: -114.875964
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -27.861
flat angles C4'-P-C4' energy: -13.741
flat angles P-C4'-P energy: -17.687
tors. eta vs tors. theta energy: -34.762
Dist. restrs. and SS energy: 7.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -378.466420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.466420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.347701 (E_RNA)
where:
Base-Base interactions energy: -274.473
where: short stacking energy: -97.958
Base-Backbone interact. energy: -0.102
local terms energy: -110.772941
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -20.403
flat angles C4'-P-C4' energy: -21.789
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -33.154
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -346.149115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.149115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.390163 (E_RNA)
where:
Base-Base interactions energy: -244.265
where: short stacking energy: -88.217
Base-Backbone interact. energy: -0.440
local terms energy: -115.684565
where:
bonds (distance) C4'-P energy: -16.569
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -26.283
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -29.057
Dist. restrs. and SS energy: 14.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -277.691827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.691827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.732069 (E_RNA)
where:
Base-Base interactions energy: -209.382
where: short stacking energy: -64.361
Base-Backbone interact. energy: -1.350
local terms energy: -80.000862
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -17.409
flat angles C4'-P-C4' energy: -16.365
flat angles P-C4'-P energy: -9.913
tors. eta vs tors. theta energy: -16.735
Dist. restrs. and SS energy: 13.040 (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: 5
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -488.994886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.994886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.968026 (E_RNA)
where:
Base-Base interactions energy: -350.041
where: short stacking energy: -132.793
Base-Backbone interact. energy: -0.012
local terms energy: -140.914930
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -36.531
Dist. restrs. and SS energy: 1.973 (S_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: 60
Temperature: 0.964286
Total energy: -448.405719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.405719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.816877 (E_RNA)
where:
Base-Base interactions energy: -324.302
where: short stacking energy: -117.455
Base-Backbone interact. energy: -0.054
local terms energy: -131.461644
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -24.074
flat angles P-C4'-P energy: -18.216
tors. eta vs tors. theta energy: -36.882
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -422.963786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.963786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.486005 (E_RNA)
where:
Base-Base interactions energy: -311.513
where: short stacking energy: -103.655
Base-Backbone interact. energy: -0.599
local terms energy: -114.314045
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -17.595
flat angles C4'-P-C4' energy: -22.204
flat angles P-C4'-P energy: -14.284
tors. eta vs tors. theta energy: -32.536
Dist. restrs. and SS energy: 1.522 (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: 6
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -409.742629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.742629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.017959 (E_RNA)
where:
Base-Base interactions energy: -286.375
where: short stacking energy: -105.559
Base-Backbone interact. energy: -0.247
local terms energy: -130.396556
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -21.349
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -36.364
Dist. restrs. and SS energy: 7.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -431.358442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.358442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.047861 (E_RNA)
where:
Base-Base interactions energy: -328.452
where: short stacking energy: -113.884
Base-Backbone interact. energy: -0.309
local terms energy: -103.286665
where:
bonds (distance) C4'-P energy: -19.837
bonds (distance) P-C4' energy: -14.819
flat angles C4'-P-C4' energy: -20.984
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -29.306
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: 60
Temperature: 1.221429
Total energy: -379.486814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.486814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.371612 (E_RNA)
where:
Base-Base interactions energy: -280.459
where: short stacking energy: -100.840
Base-Backbone interact. energy: -0.769
local terms energy: -109.143122
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -14.316
flat angles C4'-P-C4' energy: -25.471
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -30.576
Dist. restrs. and SS energy: 10.885 (S_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: 60
Temperature: 1.285714
Total energy: -355.638971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.638971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.472779 (E_RNA)
where:
Base-Base interactions energy: -266.494
where: short stacking energy: -97.796
Base-Backbone interact. energy: -0.331
local terms energy: -96.647569
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -19.711
flat angles C4'-P-C4' energy: -15.418
flat angles P-C4'-P energy: -12.548
tors. eta vs tors. theta energy: -23.926
Dist. restrs. and SS energy: 7.834 (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: 8
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -264.901357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.901357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.015072 (E_RNA)
where:
Base-Base interactions energy: -183.116
where: short stacking energy: -72.386
Base-Backbone interact. energy: -0.420
local terms energy: -106.494443
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -19.183
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -20.237
Dist. restrs. and SS energy: 25.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -486.982438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.982438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.052458 (E_RNA)
where:
Base-Base interactions energy: -348.994
where: short stacking energy: -130.518
Base-Backbone interact. energy: -0.181
local terms energy: -139.878151
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -36.947
Dist. restrs. and SS energy: 2.070 (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: 61
Temperature: 0.964286
Total energy: -443.198274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.198274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.021931 (E_RNA)
where:
Base-Base interactions energy: -326.669
where: short stacking energy: -112.337
Base-Backbone interact. energy: -0.493
local terms energy: -118.466971
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -25.879
flat angles C4'-P-C4' energy: -22.705
flat angles P-C4'-P energy: -11.798
tors. eta vs tors. theta energy: -31.403
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 61
Temperature: 1.028571
Total energy: -429.179353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.179353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.269123 (E_RNA)
where:
Base-Base interactions energy: -309.586
where: short stacking energy: -119.234
Base-Backbone interact. energy: -0.185
local terms energy: -128.497922
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -23.930
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -39.371
Dist. restrs. and SS energy: 9.090 (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: 4
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -432.354438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.354438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.701563 (E_RNA)
where:
Base-Base interactions energy: -330.647
where: short stacking energy: -114.603
Base-Backbone interact. energy: 1.065
local terms energy: -104.538218
where:
bonds (distance) C4'-P energy: -20.752
bonds (distance) P-C4' energy: -15.107
flat angles C4'-P-C4' energy: -15.537
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -32.608
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -414.165382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.165382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.262641 (E_RNA)
where:
Base-Base interactions energy: -311.615
where: short stacking energy: -112.516
Base-Backbone interact. energy: -0.073
local terms energy: -109.575196
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -23.496
flat angles C4'-P-C4' energy: -22.105
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -33.416
Dist. restrs. and SS energy: 7.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -391.020509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.020509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.142730 (E_RNA)
where:
Base-Base interactions energy: -285.982
where: short stacking energy: -114.125
Base-Backbone interact. energy: 0.254
local terms energy: -115.415103
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -23.478
flat angles C4'-P-C4' energy: -24.095
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -33.232
Dist. restrs. and SS energy: 10.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.285714
Total energy: -356.123711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.123711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.572914 (E_RNA)
where:
Base-Base interactions energy: -267.242
where: short stacking energy: -90.586
Base-Backbone interact. energy: -0.229
local terms energy: -94.101812
where:
bonds (distance) C4'-P energy: -16.935
bonds (distance) P-C4' energy: -15.760
flat angles C4'-P-C4' energy: -20.096
flat angles P-C4'-P energy: -7.659
tors. eta vs tors. theta energy: -33.653
Dist. restrs. and SS energy: 5.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -250.384284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.384284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.306539 (E_RNA)
where:
Base-Base interactions energy: -182.929
where: short stacking energy: -61.356
Base-Backbone interact. energy: -0.116
local terms energy: -91.997297
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -22.992
flat angles C4'-P-C4' energy: -25.585
flat angles P-C4'-P energy: -4.963
tors. eta vs tors. theta energy: -17.466
Dist. restrs. and SS energy: 22.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -479.221374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.221374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.324861 (E_RNA)
where:
Base-Base interactions energy: -338.287
where: short stacking energy: -131.224
Base-Backbone interact. energy: -0.613
local terms energy: -142.424375
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -23.663
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -35.695
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: 2, replica: 2
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -438.306504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.306504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.414278 (E_RNA)
where:
Base-Base interactions energy: -317.839
where: short stacking energy: -109.174
Base-Backbone interact. energy: -0.616
local terms energy: -125.958959
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -22.414
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -30.558
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -434.071289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.071289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.908344 (E_RNA)
where:
Base-Base interactions energy: -318.960
where: short stacking energy: -122.414
Base-Backbone interact. energy: -0.214
local terms energy: -121.733648
where:
bonds (distance) C4'-P energy: -21.822
bonds (distance) P-C4' energy: -26.534
flat angles C4'-P-C4' energy: -22.301
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -35.799
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -433.211850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.211850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.497772 (E_RNA)
where:
Base-Base interactions energy: -309.598
where: short stacking energy: -115.315
Base-Backbone interact. energy: -0.008
local terms energy: -127.891754
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -23.441
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -39.754
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: 5, replica: 6
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -424.439868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.439868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.045327 (E_RNA)
where:
Base-Base interactions energy: -311.221
where: short stacking energy: -114.446
Base-Backbone interact. energy: -0.065
local terms energy: -116.759018
where:
bonds (distance) C4'-P energy: -21.704
bonds (distance) P-C4' energy: -19.613
flat angles C4'-P-C4' energy: -22.362
flat angles P-C4'-P energy: -18.306
tors. eta vs tors. theta energy: -34.773
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: 6, replica: 1
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -400.795570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.795570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.326255 (E_RNA)
where:
Base-Base interactions energy: -292.881
where: short stacking energy: -109.305
Base-Backbone interact. energy: -0.462
local terms energy: -119.983976
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -21.444
flat angles C4'-P-C4' energy: -22.071
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -31.638
Dist. restrs. and SS energy: 12.531 (S_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: 62
Temperature: 1.285714
Total energy: -366.652793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.652793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.729550 (E_RNA)
where:
Base-Base interactions energy: -276.908
where: short stacking energy: -101.934
Base-Backbone interact. energy: 3.217
local terms energy: -105.038982
where:
bonds (distance) C4'-P energy: -16.536
bonds (distance) P-C4' energy: -19.504
flat angles C4'-P-C4' energy: -22.069
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -31.774
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: 8, replica: 8
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -286.343290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.343290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.836536 (E_RNA)
where:
Base-Base interactions energy: -208.773
where: short stacking energy: -67.737
Base-Backbone interact. energy: 3.796
local terms energy: -97.859676
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -22.615
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: -17.939
Dist. restrs. and SS energy: 16.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -487.195896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.195896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.473545 (E_RNA)
where:
Base-Base interactions energy: -351.493
where: short stacking energy: -129.586
Base-Backbone interact. energy: -0.022
local terms energy: -138.958519
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -25.841
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -20.667
tors. eta vs tors. theta energy: -37.961
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -442.210491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.210491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.311824 (E_RNA)
where:
Base-Base interactions energy: -317.784
where: short stacking energy: -113.450
Base-Backbone interact. energy: 0.278
local terms energy: -126.805853
where:
bonds (distance) C4'-P energy: -25.257
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -23.406
flat angles P-C4'-P energy: -18.201
tors. eta vs tors. theta energy: -32.391
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.028571
Total energy: -441.532225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.532225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.726284 (E_RNA)
where:
Base-Base interactions energy: -312.091
where: short stacking energy: -109.194
Base-Backbone interact. energy: 0.095
local terms energy: -131.729741
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -26.002
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -28.558
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -431.085769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.085769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.424548 (E_RNA)
where:
Base-Base interactions energy: -311.900
where: short stacking energy: -104.614
Base-Backbone interact. energy: -0.028
local terms energy: -122.496870
where:
bonds (distance) C4'-P energy: -22.431
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -22.697
flat angles P-C4'-P energy: -16.381
tors. eta vs tors. theta energy: -34.975
Dist. restrs. and SS energy: 3.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -404.003059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.003059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.852374 (E_RNA)
where:
Base-Base interactions energy: -285.387
where: short stacking energy: -105.092
Base-Backbone interact. energy: -0.456
local terms energy: -125.009133
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -19.067
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -35.439
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: 6, replica: 1
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -421.838587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.838587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.729768 (E_RNA)
where:
Base-Base interactions energy: -318.692
where: short stacking energy: -119.366
Base-Backbone interact. energy: 2.651
local terms energy: -111.688406
where:
bonds (distance) C4'-P energy: -15.276
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -20.295
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -31.589
Dist. restrs. and SS energy: 5.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -360.549026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.549026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.957483 (E_RNA)
where:
Base-Base interactions energy: -267.764
where: short stacking energy: -104.892
Base-Backbone interact. energy: -0.461
local terms energy: -108.732490
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -22.192
flat angles P-C4'-P energy: -14.122
tors. eta vs tors. theta energy: -28.910
Dist. restrs. and SS energy: 16.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -260.795286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.795286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.619027 (E_RNA)
where:
Base-Base interactions energy: -186.485
where: short stacking energy: -65.796
Base-Backbone interact. energy: -0.365
local terms energy: -99.502997
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -17.768
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -18.329
Dist. restrs. and SS energy: 19.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.734 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -483.210354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.210354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.785814 (E_RNA)
where:
Base-Base interactions energy: -357.691
where: short stacking energy: -132.375
Base-Backbone interact. energy: -0.080
local terms energy: -130.014648
where:
bonds (distance) C4'-P energy: -23.178
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -17.996
tors. eta vs tors. theta energy: -38.029
Dist. restrs. and SS energy: 4.575 (S_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: 64
Temperature: 0.964286
Total energy: -434.971620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.971620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.875887 (E_RNA)
where:
Base-Base interactions energy: -319.671
where: short stacking energy: -111.742
Base-Backbone interact. energy: -0.184
local terms energy: -117.021549
where:
bonds (distance) C4'-P energy: -20.726
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -25.037
flat angles P-C4'-P energy: -15.143
tors. eta vs tors. theta energy: -30.608
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -448.903914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.903914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.440400 (E_RNA)
where:
Base-Base interactions energy: -316.616
where: short stacking energy: -123.621
Base-Backbone interact. energy: -0.044
local terms energy: -137.780557
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -25.287
flat angles P-C4'-P energy: -16.452
tors. eta vs tors. theta energy: -40.458
Dist. restrs. and SS energy: 5.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -441.221111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.221111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.490125 (E_RNA)
where:
Base-Base interactions energy: -316.311
where: short stacking energy: -113.521
Base-Backbone interact. energy: -0.797
local terms energy: -127.381748
where:
bonds (distance) C4'-P energy: -24.464
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -24.165
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -31.391
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 64
Temperature: 1.157143
Total energy: -425.926825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.926825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.644951 (E_RNA)
where:
Base-Base interactions energy: -315.511
where: short stacking energy: -115.040
Base-Backbone interact. energy: -0.578
local terms energy: -119.555386
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -10.237
tors. eta vs tors. theta energy: -31.769
Dist. restrs. and SS energy: 9.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -389.371228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.371228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.639874 (E_RNA)
where:
Base-Base interactions energy: -291.999
where: short stacking energy: -116.501
Base-Backbone interact. energy: 0.969
local terms energy: -105.610329
where:
bonds (distance) C4'-P energy: -14.863
bonds (distance) P-C4' energy: -18.930
flat angles C4'-P-C4' energy: -20.920
flat angles P-C4'-P energy: -13.885
tors. eta vs tors. theta energy: -37.012
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -371.715146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.715146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.990495 (E_RNA)
where:
Base-Base interactions energy: -271.397
where: short stacking energy: -102.618
Base-Backbone interact. energy: -0.351
local terms energy: -108.243065
where:
bonds (distance) C4'-P energy: -20.125
bonds (distance) P-C4' energy: -22.039
flat angles C4'-P-C4' energy: -22.082
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -28.891
Dist. restrs. and SS energy: 8.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -264.192183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.192183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.693386 (E_RNA)
where:
Base-Base interactions energy: -199.199
where: short stacking energy: -65.546
Base-Backbone interact. energy: 0.210
local terms energy: -95.704306
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -20.922
flat angles C4'-P-C4' energy: -21.290
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -17.325
Dist. restrs. and SS energy: 30.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -480.216191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.216191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.538772 (E_RNA)
where:
Base-Base interactions energy: -338.306
where: short stacking energy: -122.450
Base-Backbone interact. energy: -0.106
local terms energy: -146.127607
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -40.631
Dist. restrs. and SS energy: 4.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -477.084798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.084798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.927662 (E_RNA)
where:
Base-Base interactions energy: -344.765
where: short stacking energy: -134.441
Base-Backbone interact. energy: -0.211
local terms energy: -135.952220
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -24.089
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -38.519
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -442.746650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.746650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.268866 (E_RNA)
where:
Base-Base interactions energy: -315.951
where: short stacking energy: -114.280
Base-Backbone interact. energy: -0.147
local terms energy: -128.170204
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -25.297
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -14.388
tors. eta vs tors. theta energy: -33.539
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -420.083765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.083765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.246982 (E_RNA)
where:
Base-Base interactions energy: -304.554
where: short stacking energy: -108.018
Base-Backbone interact. energy: -0.274
local terms energy: -121.418583
where:
bonds (distance) C4'-P energy: -25.690
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -7.976
tors. eta vs tors. theta energy: -32.706
Dist. restrs. and SS energy: 6.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -426.017869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.017869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.334367 (E_RNA)
where:
Base-Base interactions energy: -319.140
where: short stacking energy: -105.369
Base-Backbone interact. energy: -1.252
local terms energy: -106.942253
where:
bonds (distance) C4'-P energy: -12.695
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -20.027
flat angles P-C4'-P energy: -18.529
tors. eta vs tors. theta energy: -30.938
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -377.742700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.742700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.343904 (E_RNA)
where:
Base-Base interactions energy: -279.502
where: short stacking energy: -103.633
Base-Backbone interact. energy: -0.186
local terms energy: -109.655579
where:
bonds (distance) C4'-P energy: -21.050
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -19.836
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -31.372
Dist. restrs. and SS energy: 11.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -382.348849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.348849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.432346 (E_RNA)
where:
Base-Base interactions energy: -278.852
where: short stacking energy: -106.835
Base-Backbone interact. energy: -0.005
local terms energy: -112.575122
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -24.386
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -35.783
Dist. restrs. and SS energy: 9.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -246.403277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.403277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.181454 (E_RNA)
where:
Base-Base interactions energy: -179.236
where: short stacking energy: -68.700
Base-Backbone interact. energy: 0.356
local terms energy: -90.301441
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -16.970
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -11.106
Dist. restrs. and SS energy: 22.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -463.893467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.893467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.546668 (E_RNA)
where:
Base-Base interactions energy: -334.645
where: short stacking energy: -131.247
Base-Backbone interact. energy: -0.016
local terms energy: -132.885248
where:
bonds (distance) C4'-P energy: -20.392
bonds (distance) P-C4' energy: -24.324
flat angles C4'-P-C4' energy: -26.270
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -39.907
Dist. restrs. and SS energy: 3.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -480.677573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.677573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.542996 (E_RNA)
where:
Base-Base interactions energy: -340.550
where: short stacking energy: -126.479
Base-Backbone interact. energy: -1.076
local terms energy: -140.916940
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -38.021
Dist. restrs. and SS energy: 1.865 (S_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: 66
Temperature: 1.028571
Total energy: -447.148039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.148039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.618960 (E_RNA)
where:
Base-Base interactions energy: -323.558
where: short stacking energy: -116.811
Base-Backbone interact. energy: -0.057
local terms energy: -127.003525
where:
bonds (distance) C4'-P energy: -29.859
bonds (distance) P-C4' energy: -22.311
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -11.396
tors. eta vs tors. theta energy: -32.307
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -425.009983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.009983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.196652 (E_RNA)
where:
Base-Base interactions energy: -313.616
where: short stacking energy: -118.999
Base-Backbone interact. energy: 0.563
local terms energy: -120.143901
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -24.112
flat angles C4'-P-C4' energy: -21.507
flat angles P-C4'-P energy: -15.382
tors. eta vs tors. theta energy: -33.461
Dist. restrs. and SS energy: 8.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -418.096731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.096731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.843032 (E_RNA)
where:
Base-Base interactions energy: -305.272
where: short stacking energy: -106.806
Base-Backbone interact. energy: -0.530
local terms energy: -115.152555
where:
bonds (distance) C4'-P energy: -19.866
bonds (distance) P-C4' energy: -21.889
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -33.194
Dist. restrs. and SS energy: 2.746 (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: 3
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -370.933471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.933471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.571253 (E_RNA)
where:
Base-Base interactions energy: -267.326
where: short stacking energy: -95.993
Base-Backbone interact. energy: -0.305
local terms energy: -115.940567
where:
bonds (distance) C4'-P energy: -21.787
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -22.016
flat angles P-C4'-P energy: -17.284
tors. eta vs tors. theta energy: -29.106
Dist. restrs. and SS energy: 12.638 (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: 66
Temperature: 1.285714
Total energy: -392.840484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.840484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.271877 (E_RNA)
where:
Base-Base interactions energy: -285.786
where: short stacking energy: -111.074
Base-Backbone interact. energy: -0.303
local terms energy: -114.183003
where:
bonds (distance) C4'-P energy: -17.922
bonds (distance) P-C4' energy: -21.738
flat angles C4'-P-C4' energy: -24.051
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -32.155
Dist. restrs. and SS energy: 7.431 (S_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: 66
Temperature: 1.350000
Total energy: -259.497924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.497924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.988395 (E_RNA)
where:
Base-Base interactions energy: -182.598
where: short stacking energy: -72.849
Base-Backbone interact. energy: 0.852
local terms energy: -101.242250
where:
bonds (distance) C4'-P energy: -22.259
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -20.889
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -19.953
Dist. restrs. and SS energy: 23.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -477.894958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.894958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.524658 (E_RNA)
where:
Base-Base interactions energy: -337.374
where: short stacking energy: -131.617
Base-Backbone interact. energy: -0.206
local terms energy: -142.945056
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -17.715
tors. eta vs tors. theta energy: -41.297
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: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -486.250484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.250484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.782500 (E_RNA)
where:
Base-Base interactions energy: -353.694
where: short stacking energy: -135.692
Base-Backbone interact. energy: -0.039
local terms energy: -135.049932
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -20.878
flat angles C4'-P-C4' energy: -25.449
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -41.781
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -437.692489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.055958 (E_RNA)
where:
Base-Base interactions energy: -314.034
where: short stacking energy: -113.479
Base-Backbone interact. energy: -0.106
local terms energy: -124.915841
where:
bonds (distance) C4'-P energy: -24.485
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -19.425
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -35.988
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -430.120005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.120005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.889602 (E_RNA)
where:
Base-Base interactions energy: -307.482
where: short stacking energy: -112.196
Base-Backbone interact. energy: -0.417
local terms energy: -124.991290
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -24.847
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -27.397
Dist. restrs. and SS energy: 2.770 (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: 1
=====================================
Write number: 67
Temperature: 1.157143
Total energy: -426.029586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.029586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.742601 (E_RNA)
where:
Base-Base interactions energy: -316.593
where: short stacking energy: -121.261
Base-Backbone interact. energy: 0.561
local terms energy: -117.709997
where:
bonds (distance) C4'-P energy: -25.566
bonds (distance) P-C4' energy: -22.001
flat angles C4'-P-C4' energy: -21.139
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -33.536
Dist. restrs. and SS energy: 7.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -383.408021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.408021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.157688 (E_RNA)
where:
Base-Base interactions energy: -274.567
where: short stacking energy: -97.171
Base-Backbone interact. energy: -0.280
local terms energy: -116.310757
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -22.922
flat angles P-C4'-P energy: -12.015
tors. eta vs tors. theta energy: -29.679
Dist. restrs. and SS energy: 7.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -379.342044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.342044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.334417 (E_RNA)
where:
Base-Base interactions energy: -273.511
where: short stacking energy: -101.191
Base-Backbone interact. energy: -0.148
local terms energy: -110.676182
where:
bonds (distance) C4'-P energy: -22.587
bonds (distance) P-C4' energy: -22.989
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: -31.226
Dist. restrs. and SS energy: 4.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -288.931837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.931837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.951905 (E_RNA)
where:
Base-Base interactions energy: -197.162
where: short stacking energy: -68.522
Base-Backbone interact. energy: -2.006
local terms energy: -105.943242
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -23.461
flat angles C4'-P-C4' energy: -19.036
flat angles P-C4'-P energy: -12.263
tors. eta vs tors. theta energy: -21.700
Dist. restrs. and SS energy: 15.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -479.181281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.181281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.822340 (E_RNA)
where:
Base-Base interactions energy: -337.555
where: short stacking energy: -127.668
Base-Backbone interact. energy: -0.077
local terms energy: -143.190258
where:
bonds (distance) C4'-P energy: -25.894
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -39.933
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -472.866119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.866119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.946209 (E_RNA)
where:
Base-Base interactions energy: -337.093
where: short stacking energy: -125.183
Base-Backbone interact. energy: -0.018
local terms energy: -138.835094
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -39.590
Dist. restrs. and SS energy: 3.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -447.569690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.569690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.553227 (E_RNA)
where:
Base-Base interactions energy: -326.871
where: short stacking energy: -119.834
Base-Backbone interact. energy: -0.210
local terms energy: -124.472002
where:
bonds (distance) C4'-P energy: -22.561
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -28.482
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -34.268
Dist. restrs. and SS energy: 3.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -411.542506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.542506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.888668 (E_RNA)
where:
Base-Base interactions energy: -299.053
where: short stacking energy: -107.123
Base-Backbone interact. energy: -0.195
local terms energy: -121.641349
where:
bonds (distance) C4'-P energy: -28.096
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -19.775
flat angles P-C4'-P energy: -15.158
tors. eta vs tors. theta energy: -30.710
Dist. restrs. and SS energy: 9.346 (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: 1
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -450.150234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.150234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.999930 (E_RNA)
where:
Base-Base interactions energy: -335.986
where: short stacking energy: -118.395
Base-Backbone interact. energy: 1.326
local terms energy: -119.340114
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -17.365
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -34.963
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.221429
Total energy: -366.447362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.447362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.778279 (E_RNA)
where:
Base-Base interactions energy: -275.287
where: short stacking energy: -105.359
Base-Backbone interact. energy: -0.540
local terms energy: -104.951298
where:
bonds (distance) C4'-P energy: -21.653
bonds (distance) P-C4' energy: -24.102
flat angles C4'-P-C4' energy: -15.577
flat angles P-C4'-P energy: -10.410
tors. eta vs tors. theta energy: -33.209
Dist. restrs. and SS energy: 14.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 68
Temperature: 1.285714
Total energy: -390.880051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.880051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.361070 (E_RNA)
where:
Base-Base interactions energy: -282.545
where: short stacking energy: -104.055
Base-Backbone interact. energy: -0.055
local terms energy: -111.761299
where:
bonds (distance) C4'-P energy: -12.953
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -20.328
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -35.027
Dist. restrs. and SS energy: 3.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -267.060892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.060892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.684307 (E_RNA)
where:
Base-Base interactions energy: -202.084
where: short stacking energy: -73.170
Base-Backbone interact. energy: -1.019
local terms energy: -98.418881
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -24.399
flat angles C4'-P-C4' energy: -20.589
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -21.716
Dist. restrs. and SS energy: 32.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -492.224839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.224839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.299167 (E_RNA)
where:
Base-Base interactions energy: -351.203
where: short stacking energy: -130.795
Base-Backbone interact. energy: -0.026
local terms energy: -142.070040
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: -43.390
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: 2, replica: 7
=====================================
Write number: 69
Temperature: 0.964286
Total energy: -471.940700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.940700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.125215 (E_RNA)
where:
Base-Base interactions energy: -343.383
where: short stacking energy: -122.636
Base-Backbone interact. energy: -0.003
local terms energy: -130.739251
where:
bonds (distance) C4'-P energy: -29.263
bonds (distance) P-C4' energy: -22.805
flat angles C4'-P-C4' energy: -23.248
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -39.000
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -432.308284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.308284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.277615 (E_RNA)
where:
Base-Base interactions energy: -319.143
where: short stacking energy: -120.411
Base-Backbone interact. energy: -0.248
local terms energy: -115.886527
where:
bonds (distance) C4'-P energy: -14.749
bonds (distance) P-C4' energy: -19.227
flat angles C4'-P-C4' energy: -29.013
flat angles P-C4'-P energy: -16.709
tors. eta vs tors. theta energy: -36.189
Dist. restrs. and SS energy: 2.969 (S_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: 69
Temperature: 1.092857
Total energy: -434.993966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.993966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.237289 (E_RNA)
where:
Base-Base interactions energy: -309.937
where: short stacking energy: -110.325
Base-Backbone interact. energy: 0.562
local terms energy: -130.862416
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -30.857
Dist. restrs. and SS energy: 5.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -424.173689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.173689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.659349 (E_RNA)
where:
Base-Base interactions energy: -306.711
where: short stacking energy: -108.378
Base-Backbone interact. energy: -1.114
local terms energy: -120.834232
where:
bonds (distance) C4'-P energy: -27.467
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -20.371
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -30.996
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -364.962564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.962564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.643408 (E_RNA)
where:
Base-Base interactions energy: -263.724
where: short stacking energy: -98.395
Base-Backbone interact. energy: -0.650
local terms energy: -115.269467
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -24.487
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -32.075
Dist. restrs. and SS energy: 14.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -387.976630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.976630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.608961 (E_RNA)
where:
Base-Base interactions energy: -284.531
where: short stacking energy: -98.875
Base-Backbone interact. energy: -0.089
local terms energy: -105.988633
where:
bonds (distance) C4'-P energy: -18.794
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -22.292
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -28.958
Dist. restrs. and SS energy: 2.632 (S_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: 69
Temperature: 1.350000
Total energy: -245.440958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.440958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.897490 (E_RNA)
where:
Base-Base interactions energy: -190.244
where: short stacking energy: -68.841
Base-Backbone interact. energy: 2.799
local terms energy: -88.452233
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -21.838
flat angles P-C4'-P energy: -16.854
tors. eta vs tors. theta energy: -8.349
Dist. restrs. and SS energy: 30.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -469.519455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.519455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.999845 (E_RNA)
where:
Base-Base interactions energy: -334.318
where: short stacking energy: -119.926
Base-Backbone interact. energy: -0.927
local terms energy: -137.755265
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -36.608
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -482.280787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.280787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.870875 (E_RNA)
where:
Base-Base interactions energy: -354.512
where: short stacking energy: -133.481
Base-Backbone interact. energy: -0.071
local terms energy: -128.288025
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -24.121
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -44.651
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -449.330889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.330889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.447495 (E_RNA)
where:
Base-Base interactions energy: -322.569
where: short stacking energy: -126.331
Base-Backbone interact. energy: -0.179
local terms energy: -131.699990
where:
bonds (distance) C4'-P energy: -19.071
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -27.395
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -37.316
Dist. restrs. and SS energy: 5.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -432.878692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.878692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.193903 (E_RNA)
where:
Base-Base interactions energy: -322.710
where: short stacking energy: -123.207
Base-Backbone interact. energy: -0.410
local terms energy: -114.073993
where:
bonds (distance) C4'-P energy: -17.838
bonds (distance) P-C4' energy: -16.429
flat angles C4'-P-C4' energy: -28.364
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -34.990
Dist. restrs. and SS energy: 4.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 70
Temperature: 1.157143
Total energy: -417.050828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.050828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.936731 (E_RNA)
where:
Base-Base interactions energy: -304.483
where: short stacking energy: -112.210
Base-Backbone interact. energy: -0.436
local terms energy: -118.018220
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -18.975
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -30.644
Dist. restrs. and SS energy: 5.886 (S_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: 70
Temperature: 1.221429
Total energy: -389.144757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.144757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.483129 (E_RNA)
where:
Base-Base interactions energy: -280.134
where: short stacking energy: -110.290
Base-Backbone interact. energy: 0.043
local terms energy: -116.391348
where:
bonds (distance) C4'-P energy: -18.771
bonds (distance) P-C4' energy: -22.920
flat angles C4'-P-C4' energy: -23.716
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -32.636
Dist. restrs. and SS energy: 7.338 (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: 70
Temperature: 1.285714
Total energy: -382.571402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.571402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.190386 (E_RNA)
where:
Base-Base interactions energy: -284.845
where: short stacking energy: -92.379
Base-Backbone interact. energy: 0.998
local terms energy: -103.342982
where:
bonds (distance) C4'-P energy: -15.445
bonds (distance) P-C4' energy: -25.848
flat angles C4'-P-C4' energy: -22.830
flat angles P-C4'-P energy: -13.101
tors. eta vs tors. theta energy: -26.119
Dist. restrs. and SS energy: 4.619 (S_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: 70
Temperature: 1.350000
Total energy: -258.677876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.677876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.394016 (E_RNA)
where:
Base-Base interactions energy: -193.585
where: short stacking energy: -69.998
Base-Backbone interact. energy: -1.226
local terms energy: -90.178926
where:
bonds (distance) C4'-P energy: -26.030
bonds (distance) P-C4' energy: -19.170
flat angles C4'-P-C4' energy: -16.181
flat angles P-C4'-P energy: -8.642
tors. eta vs tors. theta energy: -20.156
Dist. restrs. and SS energy: 25.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -472.240666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.240666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.323846 (E_RNA)
where:
Base-Base interactions energy: -342.066
where: short stacking energy: -129.414
Base-Backbone interact. energy: -0.253
local terms energy: -134.005312
where:
bonds (distance) C4'-P energy: -29.126
bonds (distance) P-C4' energy: -19.622
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -37.213
Dist. restrs. and SS energy: 4.083 (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: 5
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -495.882311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.882311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.730765 (E_RNA)
where:
Base-Base interactions energy: -359.032
where: short stacking energy: -134.567
Base-Backbone interact. energy: -0.075
local terms energy: -137.623815
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -23.349
flat angles C4'-P-C4' energy: -24.289
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -42.451
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -461.431322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.258460 (E_RNA)
where:
Base-Base interactions energy: -325.116
where: short stacking energy: -114.148
Base-Backbone interact. energy: -0.124
local terms energy: -137.018976
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -21.829
tors. eta vs tors. theta energy: -33.748
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -454.717929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.717929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.782557 (E_RNA)
where:
Base-Base interactions energy: -334.266
where: short stacking energy: -123.706
Base-Backbone interact. energy: 0.919
local terms energy: -126.435608
where:
bonds (distance) C4'-P energy: -21.092
bonds (distance) P-C4' energy: -24.030
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -35.127
Dist. restrs. and SS energy: 5.065 (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: 2
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -420.922414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.922414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.547040 (E_RNA)
where:
Base-Base interactions energy: -290.781
where: short stacking energy: -112.587
Base-Backbone interact. energy: -0.477
local terms energy: -134.288527
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -31.479
Dist. restrs. and SS energy: 4.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -373.314665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.314665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.337649 (E_RNA)
where:
Base-Base interactions energy: -274.915
where: short stacking energy: -100.530
Base-Backbone interact. energy: 3.515
local terms energy: -109.938211
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -14.023
flat angles C4'-P-C4' energy: -21.418
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -35.409
Dist. restrs. and SS energy: 8.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -363.164764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.164764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.469263 (E_RNA)
where:
Base-Base interactions energy: -264.260
where: short stacking energy: -91.539
Base-Backbone interact. energy: -0.611
local terms energy: -105.597458
where:
bonds (distance) C4'-P energy: -20.272
bonds (distance) P-C4' energy: -19.710
flat angles C4'-P-C4' energy: -19.210
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -27.772
Dist. restrs. and SS energy: 7.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -275.013296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.013296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.127899 (E_RNA)
where:
Base-Base interactions energy: -205.023
where: short stacking energy: -69.489
Base-Backbone interact. energy: -0.261
local terms energy: -88.843449
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -15.280
flat angles C4'-P-C4' energy: -17.573
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -20.007
Dist. restrs. and SS energy: 19.115 (S_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: 72
Temperature: 0.900000
Total energy: -494.866513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.866513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.348943 (E_RNA)
where:
Base-Base interactions energy: -352.386
where: short stacking energy: -130.352
Base-Backbone interact. energy: -0.523
local terms energy: -143.440397
where:
bonds (distance) C4'-P energy: -26.766
bonds (distance) P-C4' energy: -29.945
flat angles C4'-P-C4' energy: -22.999
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -42.340
Dist. restrs. and SS energy: 1.482 (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: 72
Temperature: 0.964286
Total energy: -472.426617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.426617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.455943 (E_RNA)
where:
Base-Base interactions energy: -339.860
where: short stacking energy: -129.629
Base-Backbone interact. energy: 0.544
local terms energy: -135.140470
where:
bonds (distance) C4'-P energy: -22.710
bonds (distance) P-C4' energy: -32.755
flat angles C4'-P-C4' energy: -24.759
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -36.449
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -460.902192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.902192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.159189 (E_RNA)
where:
Base-Base interactions energy: -332.503
where: short stacking energy: -119.999
Base-Backbone interact. energy: -0.043
local terms energy: -128.613599
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -28.840
flat angles C4'-P-C4' energy: -20.670
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -34.165
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -437.611374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.611374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.350838 (E_RNA)
where:
Base-Base interactions energy: -317.740
where: short stacking energy: -106.275
Base-Backbone interact. energy: 4.422
local terms energy: -128.032518
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: -32.416
Dist. restrs. and SS energy: 3.739 (S_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: 72
Temperature: 1.157143
Total energy: -405.016624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.016624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.597608 (E_RNA)
where:
Base-Base interactions energy: -297.584
where: short stacking energy: -98.555
Base-Backbone interact. energy: -0.586
local terms energy: -109.427429
where:
bonds (distance) C4'-P energy: -21.374
bonds (distance) P-C4' energy: -23.788
flat angles C4'-P-C4' energy: -26.511
flat angles P-C4'-P energy: -11.065
tors. eta vs tors. theta energy: -26.689
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 72
Temperature: 1.221429
Total energy: -346.871382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.971986 (E_RNA)
where:
Base-Base interactions energy: -255.975
where: short stacking energy: -99.726
Base-Backbone interact. energy: 2.132
local terms energy: -106.962408
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -17.294
flat angles C4'-P-C4' energy: -19.133
flat angles P-C4'-P energy: -14.003
tors. eta vs tors. theta energy: -30.678
Dist. restrs. and SS energy: 13.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -360.752908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.909998 (E_RNA)
where:
Base-Base interactions energy: -258.410
where: short stacking energy: -85.061
Base-Backbone interact. energy: -0.117
local terms energy: -112.383650
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -22.227
flat angles C4'-P-C4' energy: -20.527
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -27.775
Dist. restrs. and SS energy: 10.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -290.291100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.291100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.576221 (E_RNA)
where:
Base-Base interactions energy: -202.763
where: short stacking energy: -72.137
Base-Backbone interact. energy: -0.623
local terms energy: -102.528978
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -22.123
flat angles P-C4'-P energy: -12.111
tors. eta vs tors. theta energy: -20.367
Dist. restrs. and SS energy: 15.285 (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: 5
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -501.421704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.421704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.119791 (E_RNA)
where:
Base-Base interactions energy: -348.866
where: short stacking energy: -136.244
Base-Backbone interact. energy: -0.082
local terms energy: -153.172377
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -30.381
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -42.193
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: 4
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -470.266282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.266282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.838878 (E_RNA)
where:
Base-Base interactions energy: -350.157
where: short stacking energy: -127.495
Base-Backbone interact. energy: -0.055
local terms energy: -120.626628
where:
bonds (distance) C4'-P energy: -18.697
bonds (distance) P-C4' energy: -22.388
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -13.075
tors. eta vs tors. theta energy: -37.365
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: 7
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -460.738343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.738343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.388074 (E_RNA)
where:
Base-Base interactions energy: -334.224
where: short stacking energy: -126.390
Base-Backbone interact. energy: -0.363
local terms energy: -129.800840
where:
bonds (distance) C4'-P energy: -24.457
bonds (distance) P-C4' energy: -23.488
flat angles C4'-P-C4' energy: -23.679
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -39.163
Dist. restrs. and SS energy: 3.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -431.422910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.422910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.031865 (E_RNA)
where:
Base-Base interactions energy: -318.477
where: short stacking energy: -112.490
Base-Backbone interact. energy: 2.468
local terms energy: -123.022994
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -24.722
flat angles C4'-P-C4' energy: -25.323
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -33.746
Dist. restrs. and SS energy: 7.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -403.862220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.862220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.687772 (E_RNA)
where:
Base-Base interactions energy: -297.428
where: short stacking energy: -103.668
Base-Backbone interact. energy: -1.011
local terms energy: -108.376568
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -24.210
flat angles C4'-P-C4' energy: -17.855
flat angles P-C4'-P energy: -15.038
tors. eta vs tors. theta energy: -29.399
Dist. restrs. and SS energy: 2.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -367.237241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.237241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.415375 (E_RNA)
where:
Base-Base interactions energy: -270.603
where: short stacking energy: -101.563
Base-Backbone interact. energy: -0.073
local terms energy: -107.739035
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -17.042
flat angles P-C4'-P energy: -16.654
tors. eta vs tors. theta energy: -30.288
Dist. restrs. and SS energy: 11.178 (S_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: -317.220105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.220105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.481201 (E_RNA)
where:
Base-Base interactions energy: -236.956
where: short stacking energy: -89.238
Base-Backbone interact. energy: 0.034
local terms energy: -91.559188
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -18.967
flat angles P-C4'-P energy: -9.172
tors. eta vs tors. theta energy: -20.857
Dist. restrs. and SS energy: 11.261 (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: 73
Temperature: 1.350000
Total energy: -302.186929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.186929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.840445 (E_RNA)
where:
Base-Base interactions energy: -222.359
where: short stacking energy: -80.299
Base-Backbone interact. energy: -0.757
local terms energy: -93.282287
where:
bonds (distance) C4'-P energy: -13.377
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -19.776
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -24.341
Dist. restrs. and SS energy: 12.654 (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: 5
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -501.841088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.841088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.724747 (E_RNA)
where:
Base-Base interactions energy: -362.858
where: short stacking energy: -130.673
Base-Backbone interact. energy: -0.105
local terms energy: -139.761822
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -26.620
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -44.307
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: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -469.086281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.086281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.857435 (E_RNA)
where:
Base-Base interactions energy: -342.815
where: short stacking energy: -127.429
Base-Backbone interact. energy: -0.029
local terms energy: -127.013516
where:
bonds (distance) C4'-P energy: -19.137
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -24.949
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -37.267
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -464.720366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.720366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.790705 (E_RNA)
where:
Base-Base interactions energy: -339.250
where: short stacking energy: -129.234
Base-Backbone interact. energy: -0.383
local terms energy: -132.158120
where:
bonds (distance) C4'-P energy: -18.485
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -38.883
Dist. restrs. and SS energy: 7.070 (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: 74
Temperature: 1.092857
Total energy: -435.273625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.273625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.754623 (E_RNA)
where:
Base-Base interactions energy: -316.288
where: short stacking energy: -118.718
Base-Backbone interact. energy: 1.893
local terms energy: -126.359192
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -25.204
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -35.547
Dist. restrs. and SS energy: 5.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -405.512518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.512518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.669194 (E_RNA)
where:
Base-Base interactions energy: -297.678
where: short stacking energy: -107.336
Base-Backbone interact. energy: 0.149
local terms energy: -112.840153
where:
bonds (distance) C4'-P energy: -22.039
bonds (distance) P-C4' energy: -23.860
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -30.032
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.221429
Total energy: -360.421977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.421977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.830104 (E_RNA)
where:
Base-Base interactions energy: -249.508
where: short stacking energy: -87.121
Base-Backbone interact. energy: -1.799
local terms energy: -119.523205
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -24.733
flat angles P-C4'-P energy: -11.834
tors. eta vs tors. theta energy: -30.336
Dist. restrs. and SS energy: 10.408 (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: 74
Temperature: 1.285714
Total energy: -326.590392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.590392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.440671 (E_RNA)
where:
Base-Base interactions energy: -238.087
where: short stacking energy: -89.580
Base-Backbone interact. energy: -1.084
local terms energy: -96.269831
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -21.560
flat angles C4'-P-C4' energy: -19.180
flat angles P-C4'-P energy: -12.086
tors. eta vs tors. theta energy: -24.731
Dist. restrs. and SS energy: 8.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -299.929747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.929747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.128730 (E_RNA)
where:
Base-Base interactions energy: -226.425
where: short stacking energy: -75.463
Base-Backbone interact. energy: -0.528
local terms energy: -87.644496
where:
bonds (distance) C4'-P energy: -17.581
bonds (distance) P-C4' energy: -15.793
flat angles C4'-P-C4' energy: -18.144
flat angles P-C4'-P energy: -13.746
tors. eta vs tors. theta energy: -22.380
Dist. restrs. and SS energy: 14.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -508.683314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.683314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.919080 (E_RNA)
where:
Base-Base interactions energy: -355.359
where: short stacking energy: -131.752
Base-Backbone interact. energy: -0.059
local terms energy: -153.500311
where:
bonds (distance) C4'-P energy: -25.370
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -45.737
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: 4
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -478.468750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.468750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.161617 (E_RNA)
where:
Base-Base interactions energy: -347.034
where: short stacking energy: -123.073
Base-Backbone interact. energy: 0.437
local terms energy: -132.565508
where:
bonds (distance) C4'-P energy: -25.968
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -22.758
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -39.168
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -455.814632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.814632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.568481 (E_RNA)
where:
Base-Base interactions energy: -336.180
where: short stacking energy: -126.336
Base-Backbone interact. energy: 0.282
local terms energy: -125.670059
where:
bonds (distance) C4'-P energy: -17.911
bonds (distance) P-C4' energy: -20.748
flat angles C4'-P-C4' energy: -24.911
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -42.017
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -426.115110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.115110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.800731 (E_RNA)
where:
Base-Base interactions energy: -302.452
where: short stacking energy: -106.286
Base-Backbone interact. energy: 0.810
local terms energy: -129.158744
where:
bonds (distance) C4'-P energy: -22.117
bonds (distance) P-C4' energy: -32.080
flat angles C4'-P-C4' energy: -24.985
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -30.848
Dist. restrs. and SS energy: 4.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 75
Temperature: 1.157143
Total energy: -404.534458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.534458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.281181 (E_RNA)
where:
Base-Base interactions energy: -300.351
where: short stacking energy: -110.751
Base-Backbone interact. energy: -0.732
local terms energy: -113.009803
where:
bonds (distance) C4'-P energy: -26.830
bonds (distance) P-C4' energy: -18.782
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -13.260
tors. eta vs tors. theta energy: -26.401
Dist. restrs. and SS energy: 8.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -376.553366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.553366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.530832 (E_RNA)
where:
Base-Base interactions energy: -282.365
where: short stacking energy: -110.451
Base-Backbone interact. energy: -0.142
local terms energy: -101.024491
where:
bonds (distance) C4'-P energy: -20.378
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -21.722
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -30.016
Dist. restrs. and SS energy: 6.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -346.599479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.599479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.508354 (E_RNA)
where:
Base-Base interactions energy: -246.937
where: short stacking energy: -94.467
Base-Backbone interact. energy: -0.216
local terms energy: -107.355038
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -15.880
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -30.881
Dist. restrs. and SS energy: 7.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -227.879322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.879322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.741896 (E_RNA)
where:
Base-Base interactions energy: -177.098
where: short stacking energy: -67.967
Base-Backbone interact. energy: -0.945
local terms energy: -90.699013
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -20.122
flat angles P-C4'-P energy: -8.004
tors. eta vs tors. theta energy: -17.094
Dist. restrs. and SS energy: 40.863 (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: 5
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -505.842531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.842531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.397738 (E_RNA)
where:
Base-Base interactions energy: -348.508
where: short stacking energy: -133.859
Base-Backbone interact. energy: -0.210
local terms energy: -159.679945
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -45.802
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -491.938423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.938423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.547310 (E_RNA)
where:
Base-Base interactions energy: -359.990
where: short stacking energy: -133.246
Base-Backbone interact. energy: 0.136
local terms energy: -132.693477
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -24.720
flat angles C4'-P-C4' energy: -22.911
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -38.576
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -466.093585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.093585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.293996 (E_RNA)
where:
Base-Base interactions energy: -340.056
where: short stacking energy: -129.027
Base-Backbone interact. energy: -0.054
local terms energy: -131.184356
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -24.530
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -39.869
Dist. restrs. and SS energy: 5.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -427.962025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.962025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.284261 (E_RNA)
where:
Base-Base interactions energy: -312.852
where: short stacking energy: -114.284
Base-Backbone interact. energy: -0.250
local terms energy: -119.181984
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -13.056
tors. eta vs tors. theta energy: -31.628
Dist. restrs. and SS energy: 4.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -399.076655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.076655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.879553 (E_RNA)
where:
Base-Base interactions energy: -280.947
where: short stacking energy: -99.584
Base-Backbone interact. energy: 0.030
local terms energy: -126.975592
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -28.383
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -17.097
tors. eta vs tors. theta energy: -30.260
Dist. restrs. and SS energy: 8.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -362.446222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.446222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.535925 (E_RNA)
where:
Base-Base interactions energy: -265.328
where: short stacking energy: -101.881
Base-Backbone interact. energy: 0.563
local terms energy: -111.140766
where:
bonds (distance) C4'-P energy: -18.459
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -10.498
tors. eta vs tors. theta energy: -34.767
Dist. restrs. and SS energy: 13.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -357.350403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.350403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.173536 (E_RNA)
where:
Base-Base interactions energy: -249.135
where: short stacking energy: -101.571
Base-Backbone interact. energy: -0.051
local terms energy: -119.986756
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -26.598
flat angles P-C4'-P energy: -10.633
tors. eta vs tors. theta energy: -30.180
Dist. restrs. and SS energy: 11.823 (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: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -215.663223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.663223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.997780 (E_RNA)
where:
Base-Base interactions energy: -179.675
where: short stacking energy: -66.477
Base-Backbone interact. energy: 2.352
local terms energy: -64.674538
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -11.498
flat angles C4'-P-C4' energy: -12.964
flat angles P-C4'-P energy: -0.670
tors. eta vs tors. theta energy: -10.705
Dist. restrs. and SS energy: 26.335 (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: 5
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -500.942018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.942018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.439249 (E_RNA)
where:
Base-Base interactions energy: -359.722
where: short stacking energy: -134.926
Base-Backbone interact. energy: -0.197
local terms energy: -141.520007
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -20.402
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -43.349
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 77
Temperature: 0.964286
Total energy: -481.449929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.449929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.908565 (E_RNA)
where:
Base-Base interactions energy: -348.251
where: short stacking energy: -128.101
Base-Backbone interact. energy: -0.045
local terms energy: -133.612567
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -20.336
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -38.337
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -477.407662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.407662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.583771 (E_RNA)
where:
Base-Base interactions energy: -344.001
where: short stacking energy: -122.866
Base-Backbone interact. energy: -0.030
local terms energy: -137.553263
where:
bonds (distance) C4'-P energy: -21.361
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -36.164
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: 4, replica: 1
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -433.614648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.614648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.735354 (E_RNA)
where:
Base-Base interactions energy: -323.054
where: short stacking energy: -117.308
Base-Backbone interact. energy: 0.404
local terms energy: -115.084539
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -20.077
flat angles C4'-P-C4' energy: -23.782
flat angles P-C4'-P energy: -15.504
tors. eta vs tors. theta energy: -29.295
Dist. restrs. and SS energy: 4.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -427.797457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.797457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.569832 (E_RNA)
where:
Base-Base interactions energy: -310.576
where: short stacking energy: -107.345
Base-Backbone interact. energy: -0.425
local terms energy: -117.569557
where:
bonds (distance) C4'-P energy: -8.148
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -25.678
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -34.712
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: 6, replica: 6
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -388.639407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.639407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.661712 (E_RNA)
where:
Base-Base interactions energy: -274.212
where: short stacking energy: -102.679
Base-Backbone interact. energy: -0.183
local terms energy: -124.266490
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -16.985
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: -36.595
Dist. restrs. and SS energy: 10.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -382.291784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.291784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.798613 (E_RNA)
where:
Base-Base interactions energy: -283.318
where: short stacking energy: -103.995
Base-Backbone interact. energy: 1.946
local terms energy: -112.663331
where:
bonds (distance) C4'-P energy: -20.456
bonds (distance) P-C4' energy: -14.595
flat angles C4'-P-C4' energy: -24.338
flat angles P-C4'-P energy: -17.859
tors. eta vs tors. theta energy: -35.415
Dist. restrs. and SS energy: 11.507 (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: 77
Temperature: 1.350000
Total energy: -236.585823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.585823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.354842 (E_RNA)
where:
Base-Base interactions energy: -163.079
where: short stacking energy: -76.531
Base-Backbone interact. energy: -1.460
local terms energy: -100.815516
where:
bonds (distance) C4'-P energy: -19.958
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -23.890
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -18.265
Dist. restrs. and SS energy: 28.769 (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: 5
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -508.791653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.791653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.095412 (E_RNA)
where:
Base-Base interactions energy: -356.079
where: short stacking energy: -131.912
Base-Backbone interact. energy: -0.387
local terms energy: -152.629434
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -45.046
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -484.038455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.038455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.147687 (E_RNA)
where:
Base-Base interactions energy: -349.035
where: short stacking energy: -125.988
Base-Backbone interact. energy: -0.006
local terms energy: -136.105971
where:
bonds (distance) C4'-P energy: -24.140
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -37.632
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: 3, replica: 7
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -478.686617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.686617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.461654 (E_RNA)
where:
Base-Base interactions energy: -343.541
where: short stacking energy: -124.325
Base-Backbone interact. energy: -0.097
local terms energy: -137.823115
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -39.046
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -436.889507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.889507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.001732 (E_RNA)
where:
Base-Base interactions energy: -322.860
where: short stacking energy: -118.985
Base-Backbone interact. energy: 4.180
local terms energy: -123.322179
where:
bonds (distance) C4'-P energy: -20.500
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -21.799
flat angles P-C4'-P energy: -19.661
tors. eta vs tors. theta energy: -31.926
Dist. restrs. and SS energy: 5.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 78
Temperature: 1.157143
Total energy: -425.425118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.063698 (E_RNA)
where:
Base-Base interactions energy: -312.909
where: short stacking energy: -114.490
Base-Backbone interact. energy: 1.183
local terms energy: -120.337728
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -30.317
Dist. restrs. and SS energy: 6.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -371.730879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.730879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.037234 (E_RNA)
where:
Base-Base interactions energy: -272.802
where: short stacking energy: -99.886
Base-Backbone interact. energy: -0.137
local terms energy: -106.098805
where:
bonds (distance) C4'-P energy: -18.123
bonds (distance) P-C4' energy: -20.923
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -10.510
tors. eta vs tors. theta energy: -29.789
Dist. restrs. and SS energy: 7.306 (S_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: 78
Temperature: 1.285714
Total energy: -379.820133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.820133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.809019 (E_RNA)
where:
Base-Base interactions energy: -278.355
where: short stacking energy: -112.052
Base-Backbone interact. energy: -0.565
local terms energy: -113.888512
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -18.214
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -35.066
Dist. restrs. and SS energy: 12.989 (S_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: 78
Temperature: 1.350000
Total energy: -270.706459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.706459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.655637 (E_RNA)
where:
Base-Base interactions energy: -205.571
where: short stacking energy: -68.890
Base-Backbone interact. energy: -1.334
local terms energy: -83.750138
where:
bonds (distance) C4'-P energy: -9.561
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -16.808
flat angles P-C4'-P energy: -11.617
tors. eta vs tors. theta energy: -22.619
Dist. restrs. and SS energy: 19.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -498.170235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.170235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.683458 (E_RNA)
where:
Base-Base interactions energy: -353.153
where: short stacking energy: -134.611
Base-Backbone interact. energy: -0.079
local terms energy: -145.451990
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -37.782
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.964286
Total energy: -483.339623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.339623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.771328 (E_RNA)
where:
Base-Base interactions energy: -351.280
where: short stacking energy: -127.108
Base-Backbone interact. energy: -0.001
local terms energy: -132.490900
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -40.341
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: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -462.781367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.781367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.678889 (E_RNA)
where:
Base-Base interactions energy: -337.598
where: short stacking energy: -131.628
Base-Backbone interact. energy: 0.263
local terms energy: -131.343716
where:
bonds (distance) C4'-P energy: -25.550
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -25.576
flat angles P-C4'-P energy: -15.570
tors. eta vs tors. theta energy: -38.998
Dist. restrs. and SS energy: 5.898 (S_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: 79
Temperature: 1.092857
Total energy: -440.265361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.265361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.624877 (E_RNA)
where:
Base-Base interactions energy: -322.622
where: short stacking energy: -117.239
Base-Backbone interact. energy: -1.041
local terms energy: -121.961857
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -35.360
Dist. restrs. and SS energy: 5.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -439.059172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.059172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.283380 (E_RNA)
where:
Base-Base interactions energy: -318.336
where: short stacking energy: -116.665
Base-Backbone interact. energy: -0.250
local terms energy: -124.697973
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -12.559
tors. eta vs tors. theta energy: -34.476
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -360.977040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.977040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.566618 (E_RNA)
where:
Base-Base interactions energy: -260.971
where: short stacking energy: -101.055
Base-Backbone interact. energy: 0.941
local terms energy: -109.536633
where:
bonds (distance) C4'-P energy: -18.863
bonds (distance) P-C4' energy: -22.778
flat angles C4'-P-C4' energy: -23.932
flat angles P-C4'-P energy: -14.018
tors. eta vs tors. theta energy: -29.945
Dist. restrs. and SS energy: 8.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -382.821991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.821991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.272799 (E_RNA)
where:
Base-Base interactions energy: -272.889
where: short stacking energy: -94.033
Base-Backbone interact. energy: -0.051
local terms energy: -114.332224
where:
bonds (distance) C4'-P energy: -20.582
bonds (distance) P-C4' energy: -22.252
flat angles C4'-P-C4' energy: -22.657
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -28.959
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -300.775827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.775827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.564666 (E_RNA)
where:
Base-Base interactions energy: -207.143
where: short stacking energy: -79.954
Base-Backbone interact. energy: -0.138
local terms energy: -106.283996
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -18.443
flat angles P-C4'-P energy: -11.842
tors. eta vs tors. theta energy: -24.059
Dist. restrs. and SS energy: 12.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -498.395252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.395252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.211119 (E_RNA)
where:
Base-Base interactions energy: -350.706
where: short stacking energy: -127.700
Base-Backbone interact. energy: -0.001
local terms energy: -148.503999
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -40.855
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: 2, replica: 5
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -488.797069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.797069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.962924 (E_RNA)
where:
Base-Base interactions energy: -349.499
where: short stacking energy: -132.848
Base-Backbone interact. energy: -0.093
local terms energy: -140.371190
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -22.787
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -39.547
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -469.859541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.859541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.219839 (E_RNA)
where:
Base-Base interactions energy: -339.170
where: short stacking energy: -130.919
Base-Backbone interact. energy: -0.007
local terms energy: -135.042382
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -37.923
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -436.051333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.051333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.141592 (E_RNA)
where:
Base-Base interactions energy: -314.957
where: short stacking energy: -118.460
Base-Backbone interact. energy: -0.920
local terms energy: -124.264212
where:
bonds (distance) C4'-P energy: -23.182
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -23.542
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -32.526
Dist. restrs. and SS energy: 4.090 (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: 1
=====================================
Write number: 80
Temperature: 1.157143
Total energy: -411.258046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.258046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.908955 (E_RNA)
where:
Base-Base interactions energy: -303.309
where: short stacking energy: -110.953
Base-Backbone interact. energy: -0.495
local terms energy: -112.105423
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -27.364
flat angles C4'-P-C4' energy: -16.787
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -31.042
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 80
Temperature: 1.221429
Total energy: -372.044955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.044955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.531749 (E_RNA)
where:
Base-Base interactions energy: -255.359
where: short stacking energy: -99.023
Base-Backbone interact. energy: 0.408
local terms energy: -132.580464
where:
bonds (distance) C4'-P energy: -30.084
bonds (distance) P-C4' energy: -26.080
flat angles C4'-P-C4' energy: -24.456
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -31.848
Dist. restrs. and SS energy: 15.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.285714
Total energy: -379.004847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.004847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.488689 (E_RNA)
where:
Base-Base interactions energy: -267.592
where: short stacking energy: -102.586
Base-Backbone interact. energy: -0.006
local terms energy: -121.891008
where:
bonds (distance) C4'-P energy: -19.784
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -22.244
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -31.846
Dist. restrs. and SS energy: 10.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -304.413590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.413590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.474167 (E_RNA)
where:
Base-Base interactions energy: -213.513
where: short stacking energy: -84.615
Base-Backbone interact. energy: -0.602
local terms energy: -103.358761
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -29.500
flat angles C4'-P-C4' energy: -15.430
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -23.444
Dist. restrs. and SS energy: 13.061 (S_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: 81
Temperature: 0.900000
Total energy: -494.949589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.949589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.523390 (E_RNA)
where:
Base-Base interactions energy: -355.633
where: short stacking energy: -126.404
Base-Backbone interact. energy: -0.015
local terms energy: -139.875662
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -24.793
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -38.425
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -492.624636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.624636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.637334 (E_RNA)
where:
Base-Base interactions energy: -345.035
where: short stacking energy: -129.102
Base-Backbone interact. energy: -0.058
local terms energy: -148.544398
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -42.128
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: 3, replica: 7
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -450.169553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.169553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.695134 (E_RNA)
where:
Base-Base interactions energy: -331.175
where: short stacking energy: -131.706
Base-Backbone interact. energy: 0.565
local terms energy: -127.085083
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -26.315
flat angles P-C4'-P energy: -13.518
tors. eta vs tors. theta energy: -37.303
Dist. restrs. and SS energy: 7.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -431.119611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.119611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.783079 (E_RNA)
where:
Base-Base interactions energy: -310.782
where: short stacking energy: -107.664
Base-Backbone interact. energy: 1.674
local terms energy: -123.675383
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -15.451
tors. eta vs tors. theta energy: -32.558
Dist. restrs. and SS energy: 1.663 (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: 1
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -417.270505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.270505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.062869 (E_RNA)
where:
Base-Base interactions energy: -296.195
where: short stacking energy: -118.754
Base-Backbone interact. energy: -0.111
local terms energy: -127.756379
where:
bonds (distance) C4'-P energy: -21.083
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -27.330
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -33.338
Dist. restrs. and SS energy: 6.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -401.577287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.577287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.285704 (E_RNA)
where:
Base-Base interactions energy: -287.871
where: short stacking energy: -102.095
Base-Backbone interact. energy: -0.043
local terms energy: -118.371637
where:
bonds (distance) C4'-P energy: -25.811
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -23.623
flat angles P-C4'-P energy: -13.092
tors. eta vs tors. theta energy: -29.690
Dist. restrs. and SS energy: 4.708 (S_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: 81
Temperature: 1.285714
Total energy: -383.895366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.895366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.760320 (E_RNA)
where:
Base-Base interactions energy: -269.706
where: short stacking energy: -95.487
Base-Backbone interact. energy: -0.381
local terms energy: -124.672469
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -25.724
flat angles P-C4'-P energy: -14.844
tors. eta vs tors. theta energy: -32.406
Dist. restrs. and SS energy: 10.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -286.732257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.732257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.745043 (E_RNA)
where:
Base-Base interactions energy: -209.273
where: short stacking energy: -70.202
Base-Backbone interact. energy: -0.601
local terms energy: -90.481744
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -23.372
flat angles C4'-P-C4' energy: -20.848
flat angles P-C4'-P energy: -9.608
tors. eta vs tors. theta energy: -22.571
Dist. restrs. and SS energy: 12.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -504.632715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.632715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.501438 (E_RNA)
where:
Base-Base interactions energy: -355.816
where: short stacking energy: -141.156
Base-Backbone interact. energy: -0.099
local terms energy: -149.586326
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -32.294
flat angles C4'-P-C4' energy: -24.772
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -43.193
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: 4
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -495.258288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.258288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.626067 (E_RNA)
where:
Base-Base interactions energy: -357.937
where: short stacking energy: -130.178
Base-Backbone interact. energy: -0.003
local terms energy: -137.686075
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -23.997
flat angles P-C4'-P energy: -19.249
tors. eta vs tors. theta energy: -41.638
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -462.949331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.949331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.336996 (E_RNA)
where:
Base-Base interactions energy: -327.035
where: short stacking energy: -112.219
Base-Backbone interact. energy: -0.344
local terms energy: -135.958401
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -36.234
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -465.263162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.263162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.836068 (E_RNA)
where:
Base-Base interactions energy: -329.509
where: short stacking energy: -131.989
Base-Backbone interact. energy: 0.048
local terms energy: -139.374957
where:
bonds (distance) C4'-P energy: -30.560
bonds (distance) P-C4' energy: -22.087
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -38.943
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -411.396168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.396168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.809895 (E_RNA)
where:
Base-Base interactions energy: -314.450
where: short stacking energy: -111.516
Base-Backbone interact. energy: -0.098
local terms energy: -100.261644
where:
bonds (distance) C4'-P energy: -20.857
bonds (distance) P-C4' energy: -17.445
flat angles C4'-P-C4' energy: -15.861
flat angles P-C4'-P energy: -16.314
tors. eta vs tors. theta energy: -29.785
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: 6, replica: 6
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -415.454432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.454432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.061282 (E_RNA)
where:
Base-Base interactions energy: -303.274
where: short stacking energy: -107.429
Base-Backbone interact. energy: -0.458
local terms energy: -113.329223
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -26.354
flat angles P-C4'-P energy: -12.130
tors. eta vs tors. theta energy: -30.056
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -375.695803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.695803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.216269 (E_RNA)
where:
Base-Base interactions energy: -276.828
where: short stacking energy: -113.862
Base-Backbone interact. energy: -0.592
local terms energy: -111.795883
where:
bonds (distance) C4'-P energy: -14.550
bonds (distance) P-C4' energy: -19.631
flat angles C4'-P-C4' energy: -25.211
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -35.809
Dist. restrs. and SS energy: 13.520 (S_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: 82
Temperature: 1.350000
Total energy: -291.236913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.236913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.232252 (E_RNA)
where:
Base-Base interactions energy: -211.797
where: short stacking energy: -80.008
Base-Backbone interact. energy: -0.340
local terms energy: -89.095227
where:
bonds (distance) C4'-P energy: -16.875
bonds (distance) P-C4' energy: -20.909
flat angles C4'-P-C4' energy: -18.509
flat angles P-C4'-P energy: -8.628
tors. eta vs tors. theta energy: -24.175
Dist. restrs. and SS energy: 9.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -505.624234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.624234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.303790 (E_RNA)
where:
Base-Base interactions energy: -354.113
where: short stacking energy: -135.747
Base-Backbone interact. energy: -0.100
local terms energy: -152.089950
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -44.361
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: 4
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -482.819630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.819630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.218316 (E_RNA)
where:
Base-Base interactions energy: -353.586
where: short stacking energy: -131.671
Base-Backbone interact. energy: 0.682
local terms energy: -130.314166
where:
bonds (distance) C4'-P energy: -20.971
bonds (distance) P-C4' energy: -29.338
flat angles C4'-P-C4' energy: -24.112
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -39.875
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: 2
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -449.415056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.415056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.009162 (E_RNA)
where:
Base-Base interactions energy: -316.660
where: short stacking energy: -118.397
Base-Backbone interact. energy: -0.548
local terms energy: -136.800908
where:
bonds (distance) C4'-P energy: -22.222
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -24.999
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -36.943
Dist. restrs. and SS energy: 4.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 83
Temperature: 1.092857
Total energy: -441.232481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.232481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.970770 (E_RNA)
where:
Base-Base interactions energy: -328.851
where: short stacking energy: -126.845
Base-Backbone interact. energy: -0.111
local terms energy: -114.009435
where:
bonds (distance) C4'-P energy: -18.523
bonds (distance) P-C4' energy: -20.321
flat angles C4'-P-C4' energy: -25.043
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -32.924
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -426.866795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.866795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.440257 (E_RNA)
where:
Base-Base interactions energy: -302.112
where: short stacking energy: -113.317
Base-Backbone interact. energy: 0.771
local terms energy: -129.099126
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -23.209
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -17.597
tors. eta vs tors. theta energy: -36.746
Dist. restrs. and SS energy: 3.573 (S_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: 83
Temperature: 1.221429
Total energy: -413.116598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.116598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.472747 (E_RNA)
where:
Base-Base interactions energy: -313.738
where: short stacking energy: -112.692
Base-Backbone interact. energy: 0.237
local terms energy: -100.972278
where:
bonds (distance) C4'-P energy: -14.865
bonds (distance) P-C4' energy: -21.857
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -8.385
tors. eta vs tors. theta energy: -29.831
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -378.331998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.331998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.383767 (E_RNA)
where:
Base-Base interactions energy: -278.557
where: short stacking energy: -105.850
Base-Backbone interact. energy: -0.248
local terms energy: -114.578728
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -19.392
flat angles C4'-P-C4' energy: -24.610
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -32.761
Dist. restrs. and SS energy: 15.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -308.104492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.104492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.818962 (E_RNA)
where:
Base-Base interactions energy: -233.084
where: short stacking energy: -80.623
Base-Backbone interact. energy: 0.030
local terms energy: -90.603152
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -19.015
flat angles C4'-P-C4' energy: -17.433
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -23.517
Dist. restrs. and SS energy: 14.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -506.374137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.374137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.831771 (E_RNA)
where:
Base-Base interactions energy: -356.533
where: short stacking energy: -133.611
Base-Backbone interact. energy: -0.226
local terms energy: -150.073367
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -31.239
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -42.725
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -492.701093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.701093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.188711 (E_RNA)
where:
Base-Base interactions energy: -355.988
where: short stacking energy: -130.422
Base-Backbone interact. energy: -0.006
local terms energy: -137.195337
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -25.497
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -39.005
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -444.003701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.003701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.785049 (E_RNA)
where:
Base-Base interactions energy: -320.394
where: short stacking energy: -119.533
Base-Backbone interact. energy: -0.415
local terms energy: -126.975668
where:
bonds (distance) C4'-P energy: -22.649
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -24.858
flat angles P-C4'-P energy: -18.027
tors. eta vs tors. theta energy: -33.739
Dist. restrs. and SS energy: 3.781 (S_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: 84
Temperature: 1.092857
Total energy: -428.697321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.697321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.555228 (E_RNA)
where:
Base-Base interactions energy: -308.359
where: short stacking energy: -119.687
Base-Backbone interact. energy: 1.132
local terms energy: -126.328382
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -22.302
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: -31.325
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: 5, replica: 7
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -441.239987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.239987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.861353 (E_RNA)
where:
Base-Base interactions energy: -323.132
where: short stacking energy: -119.812
Base-Backbone interact. energy: -0.020
local terms energy: -123.709688
where:
bonds (distance) C4'-P energy: -20.584
bonds (distance) P-C4' energy: -22.068
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -16.711
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 5.621 (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: 6
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -406.771665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.771665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.360658 (E_RNA)
where:
Base-Base interactions energy: -288.215
where: short stacking energy: -111.364
Base-Backbone interact. energy: -0.069
local terms energy: -122.076707
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -25.482
flat angles P-C4'-P energy: -11.756
tors. eta vs tors. theta energy: -31.540
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -361.440632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.440632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.042320 (E_RNA)
where:
Base-Base interactions energy: -266.244
where: short stacking energy: -101.340
Base-Backbone interact. energy: -0.830
local terms energy: -108.968114
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -23.585
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -31.434
Dist. restrs. and SS energy: 14.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -263.118295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.118295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.125180 (E_RNA)
where:
Base-Base interactions energy: -198.119
where: short stacking energy: -65.490
Base-Backbone interact. energy: -1.914
local terms energy: -86.358102
where:
bonds (distance) C4'-P energy: -14.577
bonds (distance) P-C4' energy: -13.581
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -14.772
tors. eta vs tors. theta energy: -17.063
Dist. restrs. and SS energy: 23.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -491.244718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.244718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.089714 (E_RNA)
where:
Base-Base interactions energy: -347.371
where: short stacking energy: -136.474
Base-Backbone interact. energy: -0.009
local terms energy: -146.709894
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -42.459
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -485.515723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.515723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.943336 (E_RNA)
where:
Base-Base interactions energy: -346.161
where: short stacking energy: -127.266
Base-Backbone interact. energy: -0.696
local terms energy: -139.086627
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -19.103
tors. eta vs tors. theta energy: -38.222
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: 2
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -443.696205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.696205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.416433 (E_RNA)
where:
Base-Base interactions energy: -332.168
where: short stacking energy: -120.647
Base-Backbone interact. energy: 0.944
local terms energy: -114.192889
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -16.453
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -31.471
Dist. restrs. and SS energy: 1.720 (S_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: 85
Temperature: 1.092857
Total energy: -445.247169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.247169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.301655 (E_RNA)
where:
Base-Base interactions energy: -326.054
where: short stacking energy: -116.011
Base-Backbone interact. energy: -0.063
local terms energy: -122.184791
where:
bonds (distance) C4'-P energy: -20.240
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -24.991
flat angles P-C4'-P energy: -13.960
tors. eta vs tors. theta energy: -38.173
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: 5, replica: 1
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -409.118908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.118908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.148157 (E_RNA)
where:
Base-Base interactions energy: -310.511
where: short stacking energy: -115.906
Base-Backbone interact. energy: 1.073
local terms energy: -102.709744
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -16.814
flat angles P-C4'-P energy: -11.788
tors. eta vs tors. theta energy: -32.396
Dist. restrs. and SS energy: 3.029 (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: 6
=====================================
Write number: 85
Temperature: 1.221429
Total energy: -424.329946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.972704 (E_RNA)
where:
Base-Base interactions energy: -317.009
where: short stacking energy: -109.742
Base-Backbone interact. energy: -0.105
local terms energy: -108.858182
where:
bonds (distance) C4'-P energy: -14.289
bonds (distance) P-C4' energy: -19.670
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -31.153
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -353.171708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.171708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.428445 (E_RNA)
where:
Base-Base interactions energy: -252.103
where: short stacking energy: -94.337
Base-Backbone interact. energy: -0.049
local terms energy: -116.277241
where:
bonds (distance) C4'-P energy: -15.931
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -26.134
Dist. restrs. and SS energy: 15.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -292.923217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.923217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.219651 (E_RNA)
where:
Base-Base interactions energy: -215.016
where: short stacking energy: -80.172
Base-Backbone interact. energy: -0.421
local terms energy: -102.299001
where:
bonds (distance) C4'-P energy: -20.089
bonds (distance) P-C4' energy: -25.544
flat angles C4'-P-C4' energy: -20.426
flat angles P-C4'-P energy: -10.184
tors. eta vs tors. theta energy: -26.055
Dist. restrs. and SS energy: 24.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -506.045523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.045523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.878512 (E_RNA)
where:
Base-Base interactions energy: -359.276
where: short stacking energy: -132.614
Base-Backbone interact. energy: -0.134
local terms energy: -147.469005
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -28.183
tors. eta vs tors. theta energy: -41.528
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -472.365164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.365164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.432468 (E_RNA)
where:
Base-Base interactions energy: -334.002
where: short stacking energy: -132.785
Base-Backbone interact. energy: -0.009
local terms energy: -139.421230
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -29.808
flat angles C4'-P-C4' energy: -21.172
flat angles P-C4'-P energy: -25.513
tors. eta vs tors. theta energy: -35.604
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -432.623894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.623894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.517893 (E_RNA)
where:
Base-Base interactions energy: -319.916
where: short stacking energy: -120.538
Base-Backbone interact. energy: -0.376
local terms energy: -117.226260
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -23.317
flat angles P-C4'-P energy: -14.836
tors. eta vs tors. theta energy: -31.128
Dist. restrs. and SS energy: 4.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -452.427677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.427677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.634680 (E_RNA)
where:
Base-Base interactions energy: -320.583
where: short stacking energy: -129.590
Base-Backbone interact. energy: -0.013
local terms energy: -134.038589
where:
bonds (distance) C4'-P energy: -22.167
bonds (distance) P-C4' energy: -27.945
flat angles C4'-P-C4' energy: -26.773
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -39.449
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: 5, replica: 6
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -415.133002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.133002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.200293 (E_RNA)
where:
Base-Base interactions energy: -297.281
where: short stacking energy: -101.909
Base-Backbone interact. energy: -0.046
local terms energy: -120.873123
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -23.356
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -32.845
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: 1
=====================================
Write number: 86
Temperature: 1.221429
Total energy: -397.788813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.788813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.051587 (E_RNA)
where:
Base-Base interactions energy: -286.153
where: short stacking energy: -107.392
Base-Backbone interact. energy: -0.746
local terms energy: -117.152881
where:
bonds (distance) C4'-P energy: -24.960
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -20.685
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -33.943
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -379.580701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.580701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.208430 (E_RNA)
where:
Base-Base interactions energy: -278.080
where: short stacking energy: -98.435
Base-Backbone interact. energy: 0.263
local terms energy: -106.391653
where:
bonds (distance) C4'-P energy: -20.473
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -22.647
flat angles P-C4'-P energy: -9.900
tors. eta vs tors. theta energy: -24.961
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: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -310.030549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.030549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.909222 (E_RNA)
where:
Base-Base interactions energy: -238.646
where: short stacking energy: -74.565
Base-Backbone interact. energy: -0.338
local terms energy: -84.769002
where:
bonds (distance) C4'-P energy: -14.903
bonds (distance) P-C4' energy: -16.725
flat angles C4'-P-C4' energy: -14.228
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -25.271
Dist. restrs. and SS energy: 12.879 (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: 5
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -500.398632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.398632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.026671 (E_RNA)
where:
Base-Base interactions energy: -359.118
where: short stacking energy: -136.451
Base-Backbone interact. energy: -0.097
local terms energy: -141.812166
where:
bonds (distance) C4'-P energy: -19.777
bonds (distance) P-C4' energy: -28.414
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -43.403
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: 4
=====================================
Write number: 87
Temperature: 0.964286
Total energy: -482.880720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.880720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.236674 (E_RNA)
where:
Base-Base interactions energy: -344.193
where: short stacking energy: -124.887
Base-Backbone interact. energy: -0.286
local terms energy: -138.756881
where:
bonds (distance) C4'-P energy: -24.422
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -26.390
flat angles P-C4'-P energy: -20.758
tors. eta vs tors. theta energy: -39.639
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -435.907145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.907145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.111149 (E_RNA)
where:
Base-Base interactions energy: -328.915
where: short stacking energy: -116.054
Base-Backbone interact. energy: -0.179
local terms energy: -111.016745
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -17.810
flat angles C4'-P-C4' energy: -19.239
flat angles P-C4'-P energy: -17.654
tors. eta vs tors. theta energy: -32.400
Dist. restrs. and SS energy: 4.204 (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: 6
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -419.949842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.949842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.155303 (E_RNA)
where:
Base-Base interactions energy: -295.990
where: short stacking energy: -104.049
Base-Backbone interact. energy: 0.031
local terms energy: -128.196702
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -23.411
flat angles C4'-P-C4' energy: -27.142
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -30.612
Dist. restrs. and SS energy: 4.205 (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: 7
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -423.325966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.325966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.680799 (E_RNA)
where:
Base-Base interactions energy: -298.113
where: short stacking energy: -105.610
Base-Backbone interact. energy: -0.835
local terms energy: -128.731909
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -26.387
flat angles P-C4'-P energy: -17.071
tors. eta vs tors. theta energy: -38.026
Dist. restrs. and SS energy: 4.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -401.616690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.616690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.078656 (E_RNA)
where:
Base-Base interactions energy: -301.496
where: short stacking energy: -112.101
Base-Backbone interact. energy: 1.614
local terms energy: -104.196647
where:
bonds (distance) C4'-P energy: -14.509
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -17.073
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -34.585
Dist. restrs. and SS energy: 2.462 (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: 3
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -369.951875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.951875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.985434 (E_RNA)
where:
Base-Base interactions energy: -271.432
where: short stacking energy: -93.536
Base-Backbone interact. energy: 1.138
local terms energy: -102.691342
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -16.520
flat angles C4'-P-C4' energy: -15.911
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -31.292
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -346.531984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.531984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.624789 (E_RNA)
where:
Base-Base interactions energy: -250.469
where: short stacking energy: -91.902
Base-Backbone interact. energy: -0.168
local terms energy: -103.987807
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -18.173
flat angles P-C4'-P energy: -16.204
tors. eta vs tors. theta energy: -26.474
Dist. restrs. and SS energy: 8.093 (S_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: 88
Temperature: 0.900000
Total energy: -482.425859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.425859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.870717 (E_RNA)
where:
Base-Base interactions energy: -342.347
where: short stacking energy: -132.968
Base-Backbone interact. energy: -0.098
local terms energy: -141.426424
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -23.580
flat angles C4'-P-C4' energy: -31.583
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -37.140
Dist. restrs. and SS energy: 1.445 (S_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: 88
Temperature: 0.964286
Total energy: -476.856402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.856402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.155119 (E_RNA)
where:
Base-Base interactions energy: -346.735
where: short stacking energy: -127.598
Base-Backbone interact. energy: -0.063
local terms energy: -131.356679
where:
bonds (distance) C4'-P energy: -16.852
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -28.670
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -40.948
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -431.690183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.690183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.802438 (E_RNA)
where:
Base-Base interactions energy: -303.973
where: short stacking energy: -112.573
Base-Backbone interact. energy: -0.471
local terms energy: -130.358343
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -25.534
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -33.488
Dist. restrs. and SS energy: 3.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -427.034948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.034948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.050973 (E_RNA)
where:
Base-Base interactions energy: -313.013
where: short stacking energy: -109.717
Base-Backbone interact. energy: -0.054
local terms energy: -117.984051
where:
bonds (distance) C4'-P energy: -14.983
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -12.367
tors. eta vs tors. theta energy: -33.996
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -417.262262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.262262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.603033 (E_RNA)
where:
Base-Base interactions energy: -319.152
where: short stacking energy: -110.003
Base-Backbone interact. energy: -0.044
local terms energy: -99.407423
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -11.718
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -34.913
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -408.135073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.135073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.658597 (E_RNA)
where:
Base-Base interactions energy: -298.742
where: short stacking energy: -110.445
Base-Backbone interact. energy: -0.221
local terms energy: -113.695468
where:
bonds (distance) C4'-P energy: -15.096
bonds (distance) P-C4' energy: -18.279
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -11.344
tors. eta vs tors. theta energy: -41.303
Dist. restrs. and SS energy: 4.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -330.202274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.202274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.587711 (E_RNA)
where:
Base-Base interactions energy: -233.017
where: short stacking energy: -86.667
Base-Backbone interact. energy: -1.287
local terms energy: -106.283257
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -21.163
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -30.333
Dist. restrs. and SS energy: 10.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -352.698393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.698393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.556149 (E_RNA)
where:
Base-Base interactions energy: -256.667
where: short stacking energy: -100.689
Base-Backbone interact. energy: -0.348
local terms energy: -107.541362
where:
bonds (distance) C4'-P energy: -18.776
bonds (distance) P-C4' energy: -21.631
flat angles C4'-P-C4' energy: -18.585
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -29.305
Dist. restrs. and SS energy: 11.858 (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: 89
Temperature: 0.900000
Total energy: -492.760987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.760987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.756820 (E_RNA)
where:
Base-Base interactions energy: -342.325
where: short stacking energy: -129.819
Base-Backbone interact. energy: -0.087
local terms energy: -153.345008
where:
bonds (distance) C4'-P energy: -25.670
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -41.025
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -472.403682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.403682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.032636 (E_RNA)
where:
Base-Base interactions energy: -351.979
where: short stacking energy: -127.217
Base-Backbone interact. energy: -0.033
local terms energy: -121.020329
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -21.109
flat angles C4'-P-C4' energy: -21.823
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -39.820
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: 3, replica: 2
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -446.570575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.570575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.328973 (E_RNA)
where:
Base-Base interactions energy: -326.594
where: short stacking energy: -120.125
Base-Backbone interact. energy: -0.322
local terms energy: -121.412238
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -23.631
flat angles P-C4'-P energy: -17.097
tors. eta vs tors. theta energy: -35.398
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -410.828186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.828186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.863785 (E_RNA)
where:
Base-Base interactions energy: -302.082
where: short stacking energy: -104.651
Base-Backbone interact. energy: -0.087
local terms energy: -111.694262
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -17.439
flat angles P-C4'-P energy: -11.795
tors. eta vs tors. theta energy: -32.197
Dist. restrs. and SS energy: 3.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -423.584767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.584767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.007356 (E_RNA)
where:
Base-Base interactions energy: -309.608
where: short stacking energy: -112.151
Base-Backbone interact. energy: -0.110
local terms energy: -115.289314
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -19.150
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -30.457
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -440.392623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.392623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.443582 (E_RNA)
where:
Base-Base interactions energy: -321.701
where: short stacking energy: -120.771
Base-Backbone interact. energy: -0.146
local terms energy: -121.596626
where:
bonds (distance) C4'-P energy: -23.363
bonds (distance) P-C4' energy: -15.320
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -16.607
tors. eta vs tors. theta energy: -40.542
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 89
Temperature: 1.285714
Total energy: -346.133375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.133375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.332264 (E_RNA)
where:
Base-Base interactions energy: -256.061
where: short stacking energy: -95.227
Base-Backbone interact. energy: -1.597
local terms energy: -103.674577
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -14.598
flat angles C4'-P-C4' energy: -21.298
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -26.421
Dist. restrs. and SS energy: 15.199 (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: 89
Temperature: 1.350000
Total energy: -342.470921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.470921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.052381 (E_RNA)
where:
Base-Base interactions energy: -256.698
where: short stacking energy: -98.631
Base-Backbone interact. energy: -0.400
local terms energy: -99.954266
where:
bonds (distance) C4'-P energy: -18.094
bonds (distance) P-C4' energy: -17.842
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -10.991
tors. eta vs tors. theta energy: -28.017
Dist. restrs. and SS energy: 14.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -497.885803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.885803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.732140 (E_RNA)
where:
Base-Base interactions energy: -355.537
where: short stacking energy: -136.976
Base-Backbone interact. energy: -0.111
local terms energy: -144.084198
where:
bonds (distance) C4'-P energy: -22.464
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -26.594
tors. eta vs tors. theta energy: -38.590
Dist. restrs. and SS energy: 1.846 (S_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: 90
Temperature: 0.964286
Total energy: -477.893015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.893015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.655129 (E_RNA)
where:
Base-Base interactions energy: -349.671
where: short stacking energy: -125.553
Base-Backbone interact. energy: -0.151
local terms energy: -129.832763
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -19.719
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -42.936
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -410.207636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.207636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.829893 (E_RNA)
where:
Base-Base interactions energy: -295.837
where: short stacking energy: -108.424
Base-Backbone interact. energy: -0.190
local terms energy: -118.802770
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -22.137
flat angles P-C4'-P energy: -12.674
tors. eta vs tors. theta energy: -33.050
Dist. restrs. and SS energy: 4.622 (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: 2
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -441.427937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.427937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.727895 (E_RNA)
where:
Base-Base interactions energy: -325.406
where: short stacking energy: -112.553
Base-Backbone interact. energy: -1.110
local terms energy: -118.212048
where:
bonds (distance) C4'-P energy: -13.912
bonds (distance) P-C4' energy: -30.805
flat angles C4'-P-C4' energy: -19.645
flat angles P-C4'-P energy: -18.697
tors. eta vs tors. theta energy: -35.153
Dist. restrs. and SS energy: 3.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -448.818928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.818928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.672588 (E_RNA)
where:
Base-Base interactions energy: -322.068
where: short stacking energy: -117.930
Base-Backbone interact. energy: -0.265
local terms energy: -131.339668
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -24.325
flat angles C4'-P-C4' energy: -24.534
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -39.890
Dist. restrs. and SS energy: 4.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 90
Temperature: 1.221429
Total energy: -385.183012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.183012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.433444 (E_RNA)
where:
Base-Base interactions energy: -282.099
where: short stacking energy: -93.946
Base-Backbone interact. energy: -0.242
local terms energy: -109.092871
where:
bonds (distance) C4'-P energy: -22.053
bonds (distance) P-C4' energy: -24.952
flat angles C4'-P-C4' energy: -11.689
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -34.952
Dist. restrs. and SS energy: 6.250 (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: 8
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -332.675433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.675433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.245203 (E_RNA)
where:
Base-Base interactions energy: -233.063
where: short stacking energy: -87.277
Base-Backbone interact. energy: 0.499
local terms energy: -116.681459
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -25.129
flat angles C4'-P-C4' energy: -20.809
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -29.482
Dist. restrs. and SS energy: 16.570 (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: 3
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -333.385151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.385151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.086384 (E_RNA)
where:
Base-Base interactions energy: -248.090
where: short stacking energy: -88.960
Base-Backbone interact. energy: -0.068
local terms energy: -96.928288
where:
bonds (distance) C4'-P energy: -16.563
bonds (distance) P-C4' energy: -20.763
flat angles C4'-P-C4' energy: -22.636
flat angles P-C4'-P energy: -10.407
tors. eta vs tors. theta energy: -26.559
Dist. restrs. and SS energy: 11.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -499.281264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.281264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.987001 (E_RNA)
where:
Base-Base interactions energy: -364.392
where: short stacking energy: -135.448
Base-Backbone interact. energy: -0.205
local terms energy: -136.390371
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -23.597
flat angles C4'-P-C4' energy: -26.068
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -36.999
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 91
Temperature: 0.964286
Total energy: -481.724692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.724692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.227547 (E_RNA)
where:
Base-Base interactions energy: -355.838
where: short stacking energy: -132.045
Base-Backbone interact. energy: -0.004
local terms energy: -126.385784
where:
bonds (distance) C4'-P energy: -16.020
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -24.117
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -40.934
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -404.271558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.271558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.891526 (E_RNA)
where:
Base-Base interactions energy: -290.032
where: short stacking energy: -99.784
Base-Backbone interact. energy: -0.422
local terms energy: -120.438042
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -27.426
flat angles C4'-P-C4' energy: -24.766
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -27.334
Dist. restrs. and SS energy: 6.620 (S_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: 91
Temperature: 1.092857
Total energy: -476.890502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.890502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.523995 (E_RNA)
where:
Base-Base interactions energy: -354.939
where: short stacking energy: -130.192
Base-Backbone interact. energy: -0.002
local terms energy: -123.583171
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -17.752
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -14.189
tors. eta vs tors. theta energy: -40.661
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: 5, replica: 2
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -443.101793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.101793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.476765 (E_RNA)
where:
Base-Base interactions energy: -327.790
where: short stacking energy: -111.750
Base-Backbone interact. energy: -1.475
local terms energy: -116.211613
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -26.753
flat angles C4'-P-C4' energy: -11.336
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -36.930
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -378.443494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.443494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.082723 (E_RNA)
where:
Base-Base interactions energy: -278.050
where: short stacking energy: -101.689
Base-Backbone interact. energy: -0.161
local terms energy: -108.872107
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -25.079
flat angles P-C4'-P energy: -9.986
tors. eta vs tors. theta energy: -36.343
Dist. restrs. and SS energy: 8.639 (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: 91
Temperature: 1.285714
Total energy: -350.739294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.739294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.781302 (E_RNA)
where:
Base-Base interactions energy: -259.765
where: short stacking energy: -85.409
Base-Backbone interact. energy: -0.296
local terms energy: -101.720795
where:
bonds (distance) C4'-P energy: -21.961
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -21.280
flat angles P-C4'-P energy: -9.715
tors. eta vs tors. theta energy: -28.681
Dist. restrs. and SS energy: 11.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -351.528770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.528770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.471896 (E_RNA)
where:
Base-Base interactions energy: -261.723
where: short stacking energy: -100.266
Base-Backbone interact. energy: -0.446
local terms energy: -103.302606
where:
bonds (distance) C4'-P energy: -18.122
bonds (distance) P-C4' energy: -19.105
flat angles C4'-P-C4' energy: -30.091
flat angles P-C4'-P energy: -9.374
tors. eta vs tors. theta energy: -26.611
Dist. restrs. and SS energy: 13.943 (S_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: 92
Temperature: 0.900000
Total energy: -500.733386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.733386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.082121 (E_RNA)
where:
Base-Base interactions energy: -349.351
where: short stacking energy: -129.846
Base-Backbone interact. energy: -0.015
local terms energy: -151.716636
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -41.799
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: 2, replica: 5
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -505.277931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.277931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.855130 (E_RNA)
where:
Base-Base interactions energy: -363.576
where: short stacking energy: -133.169
Base-Backbone interact. energy: 1.472
local terms energy: -144.750840
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -25.501
tors. eta vs tors. theta energy: -38.963
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -473.991345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.991345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.699688 (E_RNA)
where:
Base-Base interactions energy: -343.839
where: short stacking energy: -124.729
Base-Backbone interact. energy: -0.503
local terms energy: -132.356919
where:
bonds (distance) C4'-P energy: -23.293
bonds (distance) P-C4' energy: -22.179
flat angles C4'-P-C4' energy: -25.447
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -41.533
Dist. restrs. and SS energy: 2.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -416.404491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.404491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.216640 (E_RNA)
where:
Base-Base interactions energy: -302.518
where: short stacking energy: -107.686
Base-Backbone interact. energy: 1.398
local terms energy: -119.096253
where:
bonds (distance) C4'-P energy: -21.588
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -21.971
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -32.110
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: 5, replica: 2
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -436.375239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.375239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.815485 (E_RNA)
where:
Base-Base interactions energy: -312.931
where: short stacking energy: -108.859
Base-Backbone interact. energy: -1.074
local terms energy: -124.809600
where:
bonds (distance) C4'-P energy: -21.274
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -18.370
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -36.445
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 92
Temperature: 1.221429
Total energy: -395.816708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.816708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.253858 (E_RNA)
where:
Base-Base interactions energy: -275.114
where: short stacking energy: -105.508
Base-Backbone interact. energy: -0.065
local terms energy: -126.075159
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -34.682
Dist. restrs. and SS energy: 5.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 92
Temperature: 1.285714
Total energy: -351.480631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.480631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.785397 (E_RNA)
where:
Base-Base interactions energy: -249.098
where: short stacking energy: -93.493
Base-Backbone interact. energy: 3.149
local terms energy: -112.836695
where:
bonds (distance) C4'-P energy: -23.488
bonds (distance) P-C4' energy: -22.322
flat angles C4'-P-C4' energy: -18.532
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -26.869
Dist. restrs. and SS energy: 7.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -330.288906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.288906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.355574 (E_RNA)
where:
Base-Base interactions energy: -246.632
where: short stacking energy: -89.624
Base-Backbone interact. energy: -1.215
local terms energy: -90.509003
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -15.848
flat angles C4'-P-C4' energy: -14.814
flat angles P-C4'-P energy: -13.430
tors. eta vs tors. theta energy: -28.435
Dist. restrs. and SS energy: 8.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -502.422436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.422436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.686526 (E_RNA)
where:
Base-Base interactions energy: -355.278
where: short stacking energy: -130.258
Base-Backbone interact. energy: -0.114
local terms energy: -147.294012
where:
bonds (distance) C4'-P energy: -27.537
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -42.925
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -481.075567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.075567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.821273 (E_RNA)
where:
Base-Base interactions energy: -347.658
where: short stacking energy: -129.034
Base-Backbone interact. energy: -0.474
local terms energy: -134.688608
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -29.475
flat angles C4'-P-C4' energy: -22.629
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -40.026
Dist. restrs. and SS energy: 1.746 (S_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: -489.217870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.217870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.544880 (E_RNA)
where:
Base-Base interactions energy: -355.535
where: short stacking energy: -131.292
Base-Backbone interact. energy: 0.641
local terms energy: -135.650549
where:
bonds (distance) C4'-P energy: -21.592
bonds (distance) P-C4' energy: -26.058
flat angles C4'-P-C4' energy: -26.845
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -37.630
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: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -447.450105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.450105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.052710 (E_RNA)
where:
Base-Base interactions energy: -344.490
where: short stacking energy: -126.758
Base-Backbone interact. energy: 1.010
local terms energy: -107.572986
where:
bonds (distance) C4'-P energy: -17.058
bonds (distance) P-C4' energy: -22.002
flat angles C4'-P-C4' energy: -14.641
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -38.029
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -416.256314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.256314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.148061 (E_RNA)
where:
Base-Base interactions energy: -292.911
where: short stacking energy: -108.380
Base-Backbone interact. energy: -0.169
local terms energy: -127.067225
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -34.516
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -399.317887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.317887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.620780 (E_RNA)
where:
Base-Base interactions energy: -285.469
where: short stacking energy: -93.671
Base-Backbone interact. energy: -0.050
local terms energy: -116.102194
where:
bonds (distance) C4'-P energy: -25.659
bonds (distance) P-C4' energy: -18.864
flat angles C4'-P-C4' energy: -21.910
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -32.550
Dist. restrs. and SS energy: 2.303 (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: 8
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -334.988337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.988337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.514851 (E_RNA)
where:
Base-Base interactions energy: -241.625
where: short stacking energy: -84.517
Base-Backbone interact. energy: -0.646
local terms energy: -103.243740
where:
bonds (distance) C4'-P energy: -10.295
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -27.864
Dist. restrs. and SS energy: 10.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -318.080868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.080868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.402971 (E_RNA)
where:
Base-Base interactions energy: -243.195
where: short stacking energy: -85.329
Base-Backbone interact. energy: -0.298
local terms energy: -84.909348
where:
bonds (distance) C4'-P energy: -14.791
bonds (distance) P-C4' energy: -14.919
flat angles C4'-P-C4' energy: -20.133
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -21.355
Dist. restrs. and SS energy: 10.322 (S_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: -498.980030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.980030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.497124 (E_RNA)
where:
Base-Base interactions energy: -362.911
where: short stacking energy: -132.642
Base-Backbone interact. energy: -0.210
local terms energy: -136.376365
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -21.360
flat angles C4'-P-C4' energy: -24.974
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -41.828
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -492.748849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.748849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.404528 (E_RNA)
where:
Base-Base interactions energy: -356.562
where: short stacking energy: -135.436
Base-Backbone interact. energy: 2.489
local terms energy: -139.330823
where:
bonds (distance) C4'-P energy: -22.809
bonds (distance) P-C4' energy: -26.382
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -38.644
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -461.192166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.192166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.606399 (E_RNA)
where:
Base-Base interactions energy: -346.151
where: short stacking energy: -119.439
Base-Backbone interact. energy: -0.397
local terms energy: -115.058703
where:
bonds (distance) C4'-P energy: -25.604
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -13.659
flat angles P-C4'-P energy: -10.710
tors. eta vs tors. theta energy: -36.921
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: 5
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -469.538324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.538324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.754757 (E_RNA)
where:
Base-Base interactions energy: -337.442
where: short stacking energy: -126.872
Base-Backbone interact. energy: -0.038
local terms energy: -133.274254
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -25.516
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -39.056
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -413.545565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.545565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.101249 (E_RNA)
where:
Base-Base interactions energy: -298.570
where: short stacking energy: -113.839
Base-Backbone interact. energy: 2.975
local terms energy: -121.505870
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -12.091
tors. eta vs tors. theta energy: -29.234
Dist. restrs. and SS energy: 3.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -407.834506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.834506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.593343 (E_RNA)
where:
Base-Base interactions energy: -290.044
where: short stacking energy: -108.498
Base-Backbone interact. energy: -0.109
local terms energy: -121.440960
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -21.716
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -33.894
Dist. restrs. and SS energy: 3.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -339.779408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.779408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.188991 (E_RNA)
where:
Base-Base interactions energy: -251.922
where: short stacking energy: -95.862
Base-Backbone interact. energy: -0.392
local terms energy: -99.874650
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -19.809
flat angles P-C4'-P energy: -10.407
tors. eta vs tors. theta energy: -19.822
Dist. restrs. and SS energy: 12.410 (S_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: 94
Temperature: 1.350000
Total energy: -322.133781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.133781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.838282 (E_RNA)
where:
Base-Base interactions energy: -234.867
where: short stacking energy: -93.217
Base-Backbone interact. energy: -0.452
local terms energy: -104.518942
where:
bonds (distance) C4'-P energy: -21.261
bonds (distance) P-C4' energy: -20.279
flat angles C4'-P-C4' energy: -21.152
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -27.034
Dist. restrs. and SS energy: 17.705 (S_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: -503.761647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.761647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.079244 (E_RNA)
where:
Base-Base interactions energy: -360.297
where: short stacking energy: -137.425
Base-Backbone interact. energy: -0.141
local terms energy: -143.640856
where:
bonds (distance) C4'-P energy: -22.246
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -23.362
tors. eta vs tors. theta energy: -41.217
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -491.929675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.929675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.220112 (E_RNA)
where:
Base-Base interactions energy: -343.913
where: short stacking energy: -131.439
Base-Backbone interact. energy: 1.150
local terms energy: -149.457485
where:
bonds (distance) C4'-P energy: -27.814
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -21.936
tors. eta vs tors. theta energy: -40.643
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -447.772280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.772280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.616652 (E_RNA)
where:
Base-Base interactions energy: -324.442
where: short stacking energy: -117.490
Base-Backbone interact. energy: -1.539
local terms energy: -125.636211
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -26.477
flat angles C4'-P-C4' energy: -17.448
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -35.920
Dist. restrs. and SS energy: 3.844 (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: 5
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -468.849658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.849658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.211735 (E_RNA)
where:
Base-Base interactions energy: -340.064
where: short stacking energy: -130.149
Base-Backbone interact. energy: -0.299
local terms energy: -130.848667
where:
bonds (distance) C4'-P energy: -19.419
bonds (distance) P-C4' energy: -21.575
flat angles C4'-P-C4' energy: -25.561
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -41.329
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.157143
Total energy: -401.233664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.233664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.267116 (E_RNA)
where:
Base-Base interactions energy: -295.985
where: short stacking energy: -101.887
Base-Backbone interact. energy: -0.159
local terms energy: -108.123590
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -20.267
flat angles C4'-P-C4' energy: -24.519
flat angles P-C4'-P energy: -7.570
tors. eta vs tors. theta energy: -32.285
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -405.715733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.715733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.888524 (E_RNA)
where:
Base-Base interactions energy: -298.860
where: short stacking energy: -108.046
Base-Backbone interact. energy: -0.090
local terms energy: -116.938993
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -22.862
flat angles C4'-P-C4' energy: -25.807
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -28.550
Dist. restrs. and SS energy: 10.173 (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: 3
=====================================
Write number: 95
Temperature: 1.285714
Total energy: -327.792612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.792612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.231675 (E_RNA)
where:
Base-Base interactions energy: -232.407
where: short stacking energy: -84.232
Base-Backbone interact. energy: 0.580
local terms energy: -107.454227
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -23.197
flat angles C4'-P-C4' energy: -22.335
flat angles P-C4'-P energy: -15.976
tors. eta vs tors. theta energy: -20.648
Dist. restrs. and SS energy: 11.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -338.202346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.202346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.013052 (E_RNA)
where:
Base-Base interactions energy: -242.183
where: short stacking energy: -88.720
Base-Backbone interact. energy: -1.111
local terms energy: -107.718243
where:
bonds (distance) C4'-P energy: -22.598
bonds (distance) P-C4' energy: -20.611
flat angles C4'-P-C4' energy: -25.911
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -28.872
Dist. restrs. and SS energy: 12.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -512.740129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.740129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.971304 (E_RNA)
where:
Base-Base interactions energy: -368.618
where: short stacking energy: -136.045
Base-Backbone interact. energy: -0.070
local terms energy: -144.283419
where:
bonds (distance) C4'-P energy: -20.662
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -26.104
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -42.619
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 96
Temperature: 0.964286
Total energy: -491.784749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.784749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.316589 (E_RNA)
where:
Base-Base interactions energy: -354.159
where: short stacking energy: -133.667
Base-Backbone interact. energy: 0.246
local terms energy: -139.404353
where:
bonds (distance) C4'-P energy: -21.646
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -39.772
Dist. restrs. and SS energy: 1.532 (S_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: 96
Temperature: 1.028571
Total energy: -495.356154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.208417 (E_RNA)
where:
Base-Base interactions energy: -368.908
where: short stacking energy: -139.538
Base-Backbone interact. energy: -0.064
local terms energy: -127.236445
where:
bonds (distance) C4'-P energy: -19.485
bonds (distance) P-C4' energy: -21.941
flat angles C4'-P-C4' energy: -24.940
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -41.993
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 96
Temperature: 1.092857
Total energy: -445.747050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.747050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.997692 (E_RNA)
where:
Base-Base interactions energy: -325.325
where: short stacking energy: -114.619
Base-Backbone interact. energy: -0.171
local terms energy: -120.501337
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -20.257
flat angles P-C4'-P energy: -17.132
tors. eta vs tors. theta energy: -37.342
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -400.264752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.264752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.286488 (E_RNA)
where:
Base-Base interactions energy: -282.717
where: short stacking energy: -116.382
Base-Backbone interact. energy: -0.322
local terms energy: -125.247933
where:
bonds (distance) C4'-P energy: -20.115
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: -33.693
Dist. restrs. and SS energy: 8.022 (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: 6
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -390.139926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.139926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.702986 (E_RNA)
where:
Base-Base interactions energy: -292.914
where: short stacking energy: -112.107
Base-Backbone interact. energy: 0.544
local terms energy: -103.332784
where:
bonds (distance) C4'-P energy: -15.947
bonds (distance) P-C4' energy: -20.383
flat angles C4'-P-C4' energy: -21.979
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -31.683
Dist. restrs. and SS energy: 5.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 96
Temperature: 1.285714
Total energy: -354.301832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.301832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.945196 (E_RNA)
where:
Base-Base interactions energy: -262.509
where: short stacking energy: -95.057
Base-Backbone interact. energy: -1.566
local terms energy: -106.869905
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -17.292
flat angles C4'-P-C4' energy: -24.880
flat angles P-C4'-P energy: -13.944
tors. eta vs tors. theta energy: -27.290
Dist. restrs. and SS energy: 16.643 (S_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: 96
Temperature: 1.350000
Total energy: -324.005683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.005683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.179033 (E_RNA)
where:
Base-Base interactions energy: -242.947
where: short stacking energy: -79.629
Base-Backbone interact. energy: -0.259
local terms energy: -88.546762
where:
bonds (distance) C4'-P energy: -17.813
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -19.758
flat angles P-C4'-P energy: -1.900
tors. eta vs tors. theta energy: -22.952
Dist. restrs. and SS energy: 7.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -492.860498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.860498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.246738 (E_RNA)
where:
Base-Base interactions energy: -355.760
where: short stacking energy: -131.705
Base-Backbone interact. energy: -0.095
local terms energy: -137.391249
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -40.977
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: 4
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -478.879110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.879110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.877092 (E_RNA)
where:
Base-Base interactions energy: -339.940
where: short stacking energy: -130.880
Base-Backbone interact. energy: 0.182
local terms energy: -142.119335
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -40.912
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: 3, replica: 5
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -510.135459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.135459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.664927 (E_RNA)
where:
Base-Base interactions energy: -366.562
where: short stacking energy: -140.554
Base-Backbone interact. energy: -0.003
local terms energy: -144.099667
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -25.969
tors. eta vs tors. theta energy: -45.088
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -452.305523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.305523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.743293 (E_RNA)
where:
Base-Base interactions energy: -318.648
where: short stacking energy: -111.823
Base-Backbone interact. energy: -0.564
local terms energy: -134.530756
where:
bonds (distance) C4'-P energy: -28.265
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -25.115
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -36.987
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -423.794722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.794722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.651216 (E_RNA)
where:
Base-Base interactions energy: -305.659
where: short stacking energy: -110.689
Base-Backbone interact. energy: -0.134
local terms energy: -125.857313
where:
bonds (distance) C4'-P energy: -25.513
bonds (distance) P-C4' energy: -26.261
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -13.427
tors. eta vs tors. theta energy: -32.381
Dist. restrs. and SS energy: 7.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.221429
Total energy: -421.076728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.076728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.918328 (E_RNA)
where:
Base-Base interactions energy: -302.547
where: short stacking energy: -102.244
Base-Backbone interact. energy: -0.022
local terms energy: -121.348530
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -29.396
flat angles C4'-P-C4' energy: -21.523
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -32.457
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -344.233429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.233429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.873470 (E_RNA)
where:
Base-Base interactions energy: -262.074
where: short stacking energy: -90.442
Base-Backbone interact. energy: -0.562
local terms energy: -93.237700
where:
bonds (distance) C4'-P energy: -23.153
bonds (distance) P-C4' energy: -17.558
flat angles C4'-P-C4' energy: -17.740
flat angles P-C4'-P energy: -7.417
tors. eta vs tors. theta energy: -27.369
Dist. restrs. and SS energy: 11.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -296.425937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.425937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.698175 (E_RNA)
where:
Base-Base interactions energy: -218.642
where: short stacking energy: -76.418
Base-Backbone interact. energy: -0.057
local terms energy: -88.000046
where:
bonds (distance) C4'-P energy: -19.496
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -11.466
flat angles P-C4'-P energy: -8.586
tors. eta vs tors. theta energy: -20.628
Dist. restrs. and SS energy: 10.272 (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: 4
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -500.212234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.212234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.839303 (E_RNA)
where:
Base-Base interactions energy: -362.365
where: short stacking energy: -136.409
Base-Backbone interact. energy: -0.011
local terms energy: -139.463204
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -41.063
Dist. restrs. and SS energy: 1.627 (S_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: 98
Temperature: 0.964286
Total energy: -494.609824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.609824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.268902 (E_RNA)
where:
Base-Base interactions energy: -363.991
where: short stacking energy: -134.475
Base-Backbone interact. energy: -0.223
local terms energy: -131.054933
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -43.208
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -467.343912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.343912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.878453 (E_RNA)
where:
Base-Base interactions energy: -333.677
where: short stacking energy: -117.891
Base-Backbone interact. energy: -1.493
local terms energy: -135.709290
where:
bonds (distance) C4'-P energy: -24.167
bonds (distance) P-C4' energy: -26.570
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -16.044
tors. eta vs tors. theta energy: -38.678
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.092857
Total energy: -496.858404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.858404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.367113 (E_RNA)
where:
Base-Base interactions energy: -358.957
where: short stacking energy: -139.438
Base-Backbone interact. energy: -0.002
local terms energy: -138.407543
where:
bonds (distance) C4'-P energy: -20.697
bonds (distance) P-C4' energy: -23.790
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.157143
Total energy: -385.667969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.667969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.259873 (E_RNA)
where:
Base-Base interactions energy: -262.194
where: short stacking energy: -91.110
Base-Backbone interact. energy: -0.025
local terms energy: -127.041246
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -24.866
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -30.655
Dist. restrs. and SS energy: 3.592 (S_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: 98
Temperature: 1.221429
Total energy: -419.502274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.502274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.787097 (E_RNA)
where:
Base-Base interactions energy: -306.885
where: short stacking energy: -107.635
Base-Backbone interact. energy: 0.515
local terms energy: -115.416709
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -22.130
flat angles C4'-P-C4' energy: -24.533
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -30.758
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.285714
Total energy: -347.259465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.259465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.739347 (E_RNA)
where:
Base-Base interactions energy: -248.775
where: short stacking energy: -87.470
Base-Backbone interact. energy: -1.154
local terms energy: -108.647497
where:
bonds (distance) C4'-P energy: -21.630
bonds (distance) P-C4' energy: -22.338
flat angles C4'-P-C4' energy: -23.069
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -27.908
Dist. restrs. and SS energy: 10.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -279.948688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.948688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.402785 (E_RNA)
where:
Base-Base interactions energy: -200.717
where: short stacking energy: -68.704
Base-Backbone interact. energy: -0.167
local terms energy: -88.518629
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -21.744
flat angles C4'-P-C4' energy: -18.972
flat angles P-C4'-P energy: -12.787
tors. eta vs tors. theta energy: -17.781
Dist. restrs. and SS energy: 9.454 (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: 4
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -493.860949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.860949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.332191 (E_RNA)
where:
Base-Base interactions energy: -345.868
where: short stacking energy: -133.394
Base-Backbone interact. energy: -0.004
local terms energy: -148.459608
where:
bonds (distance) C4'-P energy: -31.387
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -40.511
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -490.525192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.525192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.484320 (E_RNA)
where:
Base-Base interactions energy: -368.849
where: short stacking energy: -130.709
Base-Backbone interact. energy: -0.237
local terms energy: -122.398699
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -17.360
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -39.900
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: 2
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -455.842347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.842347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.589203 (E_RNA)
where:
Base-Base interactions energy: -327.585
where: short stacking energy: -113.691
Base-Backbone interact. energy: -1.045
local terms energy: -127.959509
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -18.819
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -39.162
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -508.702718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.702718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.308224 (E_RNA)
where:
Base-Base interactions energy: -367.697
where: short stacking energy: -144.474
Base-Backbone interact. energy: -0.002
local terms energy: -141.608980
where:
bonds (distance) C4'-P energy: -17.321
bonds (distance) P-C4' energy: -23.149
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -45.330
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: 5, replica: 6
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -393.213673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.213673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.668777 (E_RNA)
where:
Base-Base interactions energy: -280.947
where: short stacking energy: -102.812
Base-Backbone interact. energy: -0.124
local terms energy: -118.597586
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -20.754
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -29.876
Dist. restrs. and SS energy: 6.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -404.951329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.951329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.517543 (E_RNA)
where:
Base-Base interactions energy: -302.117
where: short stacking energy: -108.375
Base-Backbone interact. energy: -0.142
local terms energy: -106.258292
where:
bonds (distance) C4'-P energy: -16.289
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -22.159
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -34.432
Dist. restrs. and SS energy: 3.566 (S_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: 99
Temperature: 1.285714
Total energy: -353.192548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.192548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.524092 (E_RNA)
where:
Base-Base interactions energy: -258.709
where: short stacking energy: -97.101
Base-Backbone interact. energy: -0.965
local terms energy: -107.850217
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -21.719
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -27.203
Dist. restrs. and SS energy: 14.332 (S_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: 99
Temperature: 1.350000
Total energy: -283.472535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.472535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.305299 (E_RNA)
where:
Base-Base interactions energy: -195.453
where: short stacking energy: -73.790
Base-Backbone interact. energy: -0.483
local terms energy: -102.370029
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -20.469
flat angles C4'-P-C4' energy: -23.160
flat angles P-C4'-P energy: -14.988
tors. eta vs tors. theta energy: -20.260
Dist. restrs. and SS energy: 14.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -496.121403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.121403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.547911 (E_RNA)
where:
Base-Base interactions energy: -355.113
where: short stacking energy: -134.214
Base-Backbone interact. energy: -0.084
local terms energy: -141.351252
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -42.469
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -500.993889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.993889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.378897 (E_RNA)
where:
Base-Base interactions energy: -362.134
where: short stacking energy: -132.391
Base-Backbone interact. energy: -0.008
local terms energy: -139.236971
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -27.834
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -42.106
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -520.192112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.192112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.628207 (E_RNA)
where:
Base-Base interactions energy: -384.430
where: short stacking energy: -142.279
Base-Backbone interact. energy: -0.001
local terms energy: -136.197010
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -23.563
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -46.393
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: 4, replica: 2
=====================================
Write number: 100
Temperature: 1.092857
Total energy: -444.987591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.987591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.449449 (E_RNA)
where:
Base-Base interactions energy: -324.558
where: short stacking energy: -110.300
Base-Backbone interact. energy: -1.029
local terms energy: -120.862141
where:
bonds (distance) C4'-P energy: -18.012
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -20.224
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -36.863
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: 5, replica: 1
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -417.413765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.168480 (E_RNA)
where:
Base-Base interactions energy: -304.290
where: short stacking energy: -104.510
Base-Backbone interact. energy: -0.314
local terms energy: -120.563934
where:
bonds (distance) C4'-P energy: -20.595
bonds (distance) P-C4' energy: -20.565
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -34.365
Dist. restrs. and SS energy: 7.755 (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: 6
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -374.237982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.237982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.356969 (E_RNA)
where:
Base-Base interactions energy: -277.932
where: short stacking energy: -107.210
Base-Backbone interact. energy: 0.485
local terms energy: -105.909774
where:
bonds (distance) C4'-P energy: -21.745
bonds (distance) P-C4' energy: -16.440
flat angles C4'-P-C4' energy: -23.219
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -32.291
Dist. restrs. and SS energy: 9.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -349.028388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.028388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.595915 (E_RNA)
where:
Base-Base interactions energy: -269.097
where: short stacking energy: -98.077
Base-Backbone interact. energy: -0.939
local terms energy: -91.912078
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -18.884
flat angles P-C4'-P energy: -11.900
tors. eta vs tors. theta energy: -27.020
Dist. restrs. and SS energy: 7.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.352 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -337.429021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.429021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.858261 (E_RNA)
where:
Base-Base interactions energy: -248.698
where: short stacking energy: -84.400
Base-Backbone interact. energy: 0.370
local terms energy: -94.530479
where:
bonds (distance) C4'-P energy: -17.007
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -19.856
flat angles P-C4'-P energy: -2.944
tors. eta vs tors. theta energy: -21.400
Dist. restrs. and SS energy: 5.429 (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: 4
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -497.886854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.886854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.832559 (E_RNA)
where:
Base-Base interactions energy: -353.633
where: short stacking energy: -129.382
Base-Backbone interact. energy: -0.005
local terms energy: -146.194016
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -26.325
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -42.659
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -524.245828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.245828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.465020 (E_RNA)
where:
Base-Base interactions energy: -373.168
where: short stacking energy: -136.876
Base-Backbone interact. energy: -0.000
local terms energy: -151.296190
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -47.232
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: 7
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -484.740652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.740652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.132012 (E_RNA)
where:
Base-Base interactions energy: -358.895
where: short stacking energy: -131.985
Base-Backbone interact. energy: -0.303
local terms energy: -125.934392
where:
bonds (distance) C4'-P energy: -19.311
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -23.684
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -39.282
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: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -449.577273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.577273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.460365 (E_RNA)
where:
Base-Base interactions energy: -335.166
where: short stacking energy: -119.803
Base-Backbone interact. energy: -0.382
local terms energy: -114.912376
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -18.319
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -36.145
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 101
Temperature: 1.157143
Total energy: -401.120374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.120374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.945739 (E_RNA)
where:
Base-Base interactions energy: -291.185
where: short stacking energy: -105.570
Base-Backbone interact. energy: -0.320
local terms energy: -116.440640
where:
bonds (distance) C4'-P energy: -22.141
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -23.570
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -31.631
Dist. restrs. and SS energy: 6.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -392.096632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.096632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.282249 (E_RNA)
where:
Base-Base interactions energy: -288.199
where: short stacking energy: -111.851
Base-Backbone interact. energy: 2.002
local terms energy: -114.084786
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -13.414
flat angles C4'-P-C4' energy: -24.526
flat angles P-C4'-P energy: -14.800
tors. eta vs tors. theta energy: -35.617
Dist. restrs. and SS energy: 8.186 (S_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: -341.439856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.439856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.054355 (E_RNA)
where:
Base-Base interactions energy: -245.637
where: short stacking energy: -79.713
Base-Backbone interact. energy: -0.930
local terms energy: -107.487530
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -16.077
flat angles C4'-P-C4' energy: -18.858
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -26.027
Dist. restrs. and SS energy: 12.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -323.966363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.966363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.451819 (E_RNA)
where:
Base-Base interactions energy: -241.550
where: short stacking energy: -82.595
Base-Backbone interact. energy: -0.349
local terms energy: -89.552579
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -14.297
flat angles C4'-P-C4' energy: -22.328
flat angles P-C4'-P energy: -8.902
tors. eta vs tors. theta energy: -22.326
Dist. restrs. and SS energy: 7.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -515.920856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.920856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.495704 (E_RNA)
where:
Base-Base interactions energy: -373.546
where: short stacking energy: -138.694
Base-Backbone interact. energy: -0.002
local terms energy: -142.947721
where:
bonds (distance) C4'-P energy: -23.399
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -16.580
tors. eta vs tors. theta energy: -46.896
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -498.158372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.158372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.932181 (E_RNA)
where:
Base-Base interactions energy: -358.644
where: short stacking energy: -139.703
Base-Backbone interact. energy: -0.002
local terms energy: -142.286222
where:
bonds (distance) C4'-P energy: -20.632
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -42.400
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -486.439530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.439530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.751667 (E_RNA)
where:
Base-Base interactions energy: -353.758
where: short stacking energy: -137.030
Base-Backbone interact. energy: -0.005
local terms energy: -133.988479
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -25.369
flat angles P-C4'-P energy: -18.578
tors. eta vs tors. theta energy: -40.629
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: 2
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -451.825110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.825110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.582848 (E_RNA)
where:
Base-Base interactions energy: -330.661
where: short stacking energy: -117.732
Base-Backbone interact. energy: -0.454
local terms energy: -122.467132
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -20.152
flat angles C4'-P-C4' energy: -15.714
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -40.546
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -396.743576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.743576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.377132 (E_RNA)
where:
Base-Base interactions energy: -290.187
where: short stacking energy: -115.782
Base-Backbone interact. energy: -0.321
local terms energy: -117.868805
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -20.338
flat angles C4'-P-C4' energy: -19.847
flat angles P-C4'-P energy: -18.004
tors. eta vs tors. theta energy: -34.533
Dist. restrs. and SS energy: 11.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -406.507972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.507972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.615785 (E_RNA)
where:
Base-Base interactions energy: -292.520
where: short stacking energy: -104.511
Base-Backbone interact. energy: -0.417
local terms energy: -119.679173
where:
bonds (distance) C4'-P energy: -15.014
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -17.732
tors. eta vs tors. theta energy: -29.835
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -346.884307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.884307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.846748 (E_RNA)
where:
Base-Base interactions energy: -266.647
where: short stacking energy: -94.057
Base-Backbone interact. energy: 0.481
local terms energy: -91.679951
where:
bonds (distance) C4'-P energy: -16.831
bonds (distance) P-C4' energy: -17.709
flat angles C4'-P-C4' energy: -23.404
flat angles P-C4'-P energy: -6.410
tors. eta vs tors. theta energy: -27.325
Dist. restrs. and SS energy: 10.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -318.743291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.743291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.255706 (E_RNA)
where:
Base-Base interactions energy: -228.129
where: short stacking energy: -74.793
Base-Backbone interact. energy: -0.320
local terms energy: -103.807327
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -17.849
flat angles P-C4'-P energy: -15.071
tors. eta vs tors. theta energy: -24.934
Dist. restrs. and SS energy: 13.512 (S_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: 103
Temperature: 0.900000
Total energy: -520.896555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.896555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.978713 (E_RNA)
where:
Base-Base interactions energy: -377.938
where: short stacking energy: -138.366
Base-Backbone interact. energy: -0.052
local terms energy: -142.988281
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -26.106
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -46.759
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: 103
Temperature: 0.964286
Total energy: -482.393459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.393459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.912015 (E_RNA)
where:
Base-Base interactions energy: -358.849
where: short stacking energy: -135.157
Base-Backbone interact. energy: -0.031
local terms energy: -124.032148
where:
bonds (distance) C4'-P energy: -20.156
bonds (distance) P-C4' energy: -21.932
flat angles C4'-P-C4' energy: -21.473
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -41.000
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -494.068712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.068712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.351000 (E_RNA)
where:
Base-Base interactions energy: -354.755
where: short stacking energy: -134.100
Base-Backbone interact. energy: -0.029
local terms energy: -141.566694
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -24.369
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -43.711
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 103
Temperature: 1.092857
Total energy: -400.975386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.975386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.741655 (E_RNA)
where:
Base-Base interactions energy: -291.736
where: short stacking energy: -101.335
Base-Backbone interact. energy: -0.722
local terms energy: -114.283758
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -24.914
flat angles P-C4'-P energy: -7.166
tors. eta vs tors. theta energy: -30.981
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -434.235922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.235922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.221745 (E_RNA)
where:
Base-Base interactions energy: -326.244
where: short stacking energy: -118.600
Base-Backbone interact. energy: 1.182
local terms energy: -111.160243
where:
bonds (distance) C4'-P energy: -10.721
bonds (distance) P-C4' energy: -17.537
flat angles C4'-P-C4' energy: -23.670
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -37.841
Dist. restrs. and SS energy: 1.986 (S_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: 103
Temperature: 1.221429
Total energy: -377.314202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.314202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.833002 (E_RNA)
where:
Base-Base interactions energy: -284.325
where: short stacking energy: -108.353
Base-Backbone interact. energy: -0.527
local terms energy: -98.980792
where:
bonds (distance) C4'-P energy: -13.375
bonds (distance) P-C4' energy: -20.145
flat angles C4'-P-C4' energy: -20.997
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -30.647
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -316.998947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.998947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.669244 (E_RNA)
where:
Base-Base interactions energy: -230.350
where: short stacking energy: -82.513
Base-Backbone interact. energy: -1.364
local terms energy: -97.955615
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -17.327
flat angles C4'-P-C4' energy: -18.321
flat angles P-C4'-P energy: -13.352
tors. eta vs tors. theta energy: -27.339
Dist. restrs. and SS energy: 12.670 (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: 103
Temperature: 1.350000
Total energy: -320.917847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.917847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.626093 (E_RNA)
where:
Base-Base interactions energy: -244.952
where: short stacking energy: -87.799
Base-Backbone interact. energy: -0.046
local terms energy: -92.628102
where:
bonds (distance) C4'-P energy: -13.245
bonds (distance) P-C4' energy: -19.938
flat angles C4'-P-C4' energy: -19.466
flat angles P-C4'-P energy: -13.212
tors. eta vs tors. theta energy: -26.768
Dist. restrs. and SS energy: 16.708 (S_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: 104
Temperature: 0.900000
Total energy: -520.389276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.389276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.521464 (E_RNA)
where:
Base-Base interactions energy: -373.993
where: short stacking energy: -140.597
Base-Backbone interact. energy: -0.021
local terms energy: -146.507995
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -22.417
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -46.256
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: 7
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -496.692736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.692736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.647981 (E_RNA)
where:
Base-Base interactions energy: -358.750
where: short stacking energy: -135.896
Base-Backbone interact. energy: -0.007
local terms energy: -138.890616
where:
bonds (distance) C4'-P energy: -22.309
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -27.320
flat angles P-C4'-P energy: -19.309
tors. eta vs tors. theta energy: -43.141
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -482.227096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.227096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.255261 (E_RNA)
where:
Base-Base interactions energy: -343.624
where: short stacking energy: -132.287
Base-Backbone interact. energy: -0.064
local terms energy: -141.567150
where:
bonds (distance) C4'-P energy: -24.942
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -39.801
Dist. restrs. and SS energy: 3.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -413.284110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.284110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.917552 (E_RNA)
where:
Base-Base interactions energy: -300.007
where: short stacking energy: -120.811
Base-Backbone interact. energy: -0.198
local terms energy: -119.711926
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -22.041
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -10.667
tors. eta vs tors. theta energy: -33.163
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -436.650453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.650453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.293373 (E_RNA)
where:
Base-Base interactions energy: -317.960
where: short stacking energy: -118.365
Base-Backbone interact. energy: -0.570
local terms energy: -120.763097
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -13.900
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -36.570
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 104
Temperature: 1.221429
Total energy: -387.134724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.134724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.304042 (E_RNA)
where:
Base-Base interactions energy: -286.893
where: short stacking energy: -100.705
Base-Backbone interact. energy: -0.077
local terms energy: -102.334407
where:
bonds (distance) C4'-P energy: -16.572
bonds (distance) P-C4' energy: -25.102
flat angles C4'-P-C4' energy: -19.300
flat angles P-C4'-P energy: -12.313
tors. eta vs tors. theta energy: -29.047
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -329.615685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.615685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.370545 (E_RNA)
where:
Base-Base interactions energy: -243.663
where: short stacking energy: -87.567
Base-Backbone interact. energy: -0.814
local terms energy: -105.893149
where:
bonds (distance) C4'-P energy: -14.074
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -26.165
flat angles P-C4'-P energy: -12.987
tors. eta vs tors. theta energy: -27.661
Dist. restrs. and SS energy: 20.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -322.757835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.757835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.148335 (E_RNA)
where:
Base-Base interactions energy: -239.278
where: short stacking energy: -83.044
Base-Backbone interact. energy: -0.126
local terms energy: -89.744790
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -10.697
flat angles C4'-P-C4' energy: -17.737
flat angles P-C4'-P energy: -11.081
tors. eta vs tors. theta energy: -26.215
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -516.135232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.135232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.515865 (E_RNA)
where:
Base-Base interactions energy: -368.721
where: short stacking energy: -142.383
Base-Backbone interact. energy: -0.009
local terms energy: -147.785488
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -30.327
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -45.010
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: 4
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -479.976869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.976869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.634098 (E_RNA)
where:
Base-Base interactions energy: -339.198
where: short stacking energy: -131.281
Base-Backbone interact. energy: -0.017
local terms energy: -142.418876
where:
bonds (distance) C4'-P energy: -26.779
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -23.752
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -39.796
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -503.035906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.035906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.879844 (E_RNA)
where:
Base-Base interactions energy: -366.732
where: short stacking energy: -140.340
Base-Backbone interact. energy: -0.003
local terms energy: -137.145075
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -25.779
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -42.353
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: 105
Temperature: 1.092857
Total energy: -446.562981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.562981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.450420 (E_RNA)
where:
Base-Base interactions energy: -330.251
where: short stacking energy: -120.284
Base-Backbone interact. energy: -0.549
local terms energy: -117.650700
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -20.125
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: -37.279
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -398.537235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.537235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.104014 (E_RNA)
where:
Base-Base interactions energy: -290.249
where: short stacking energy: -110.305
Base-Backbone interact. energy: -0.042
local terms energy: -114.812785
where:
bonds (distance) C4'-P energy: -19.937
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -28.613
Dist. restrs. and SS energy: 6.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 105
Temperature: 1.221429
Total energy: -403.302299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.302299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.353297 (E_RNA)
where:
Base-Base interactions energy: -292.690
where: short stacking energy: -106.930
Base-Backbone interact. energy: 1.177
local terms energy: -114.841163
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -20.994
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -30.249
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -356.777921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.777921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.517594 (E_RNA)
where:
Base-Base interactions energy: -260.353
where: short stacking energy: -79.020
Base-Backbone interact. energy: -1.077
local terms energy: -103.373151
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -24.073
flat angles C4'-P-C4' energy: -18.687
flat angles P-C4'-P energy: -12.149
tors. eta vs tors. theta energy: -24.579
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -332.316113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.316113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.634029 (E_RNA)
where:
Base-Base interactions energy: -256.827
where: short stacking energy: -89.685
Base-Backbone interact. energy: -0.340
local terms energy: -88.467061
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -14.997
flat angles C4'-P-C4' energy: -24.179
flat angles P-C4'-P energy: -15.223
tors. eta vs tors. theta energy: -19.306
Dist. restrs. and SS energy: 13.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -497.950741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.036210 (E_RNA)
where:
Base-Base interactions energy: -352.286
where: short stacking energy: -138.233
Base-Backbone interact. energy: -0.004
local terms energy: -148.746029
where:
bonds (distance) C4'-P energy: -24.825
bonds (distance) P-C4' energy: -23.759
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 3.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -501.947195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.947195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.479470 (E_RNA)
where:
Base-Base interactions energy: -359.355
where: short stacking energy: -138.641
Base-Backbone interact. energy: -0.028
local terms energy: -143.095918
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -28.182
flat angles C4'-P-C4' energy: -27.936
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -43.901
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 106
Temperature: 1.028571
Total energy: -494.678705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.678705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.252608 (E_RNA)
where:
Base-Base interactions energy: -352.690
where: short stacking energy: -127.625
Base-Backbone interact. energy: -0.178
local terms energy: -142.384837
where:
bonds (distance) C4'-P energy: -28.641
bonds (distance) P-C4' energy: -20.480
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -19.574
tors. eta vs tors. theta energy: -44.287
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 106
Temperature: 1.092857
Total energy: -455.456242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.456242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.669683 (E_RNA)
where:
Base-Base interactions energy: -335.299
where: short stacking energy: -122.604
Base-Backbone interact. energy: -0.496
local terms energy: -125.874079
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -19.067
tors. eta vs tors. theta energy: -38.308
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -415.784829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.784829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.812887 (E_RNA)
where:
Base-Base interactions energy: -300.129
where: short stacking energy: -107.234
Base-Backbone interact. energy: 0.555
local terms energy: -121.239396
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -23.353
flat angles P-C4'-P energy: -15.617
tors. eta vs tors. theta energy: -34.288
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -383.473874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.473874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.642033 (E_RNA)
where:
Base-Base interactions energy: -285.016
where: short stacking energy: -99.564
Base-Backbone interact. energy: -0.162
local terms energy: -105.077916
where:
bonds (distance) C4'-P energy: -13.967
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -23.106
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -30.107
Dist. restrs. and SS energy: 6.168 (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: 3
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -341.803532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.803532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.021872 (E_RNA)
where:
Base-Base interactions energy: -244.983
where: short stacking energy: -94.601
Base-Backbone interact. energy: -0.418
local terms energy: -111.620666
where:
bonds (distance) C4'-P energy: -19.177
bonds (distance) P-C4' energy: -19.981
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -28.151
Dist. restrs. and SS energy: 15.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -334.155527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.155527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.128515 (E_RNA)
where:
Base-Base interactions energy: -246.023
where: short stacking energy: -88.246
Base-Backbone interact. energy: -1.016
local terms energy: -102.248675
where:
bonds (distance) C4'-P energy: -13.769
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -23.370
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -28.119
Dist. restrs. and SS energy: 14.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -506.396581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.396581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.958969 (E_RNA)
where:
Base-Base interactions energy: -362.971
where: short stacking energy: -134.539
Base-Backbone interact. energy: -0.230
local terms energy: -145.758734
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -25.425
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -44.038
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -514.019243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.019243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.686519 (E_RNA)
where:
Base-Base interactions energy: -372.247
where: short stacking energy: -141.658
Base-Backbone interact. energy: -0.001
local terms energy: -142.438389
where:
bonds (distance) C4'-P energy: -27.048
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -25.606
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -46.566
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -514.865603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.865603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.085945 (E_RNA)
where:
Base-Base interactions energy: -376.013
where: short stacking energy: -144.889
Base-Backbone interact. energy: -0.004
local terms energy: -139.068603
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -19.305
flat angles C4'-P-C4' energy: -21.902
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -46.620
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: 4, replica: 1
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -428.606686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.606686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.163309 (E_RNA)
where:
Base-Base interactions energy: -305.888
where: short stacking energy: -99.070
Base-Backbone interact. energy: -0.248
local terms energy: -126.027681
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -25.102
flat angles P-C4'-P energy: -15.548
tors. eta vs tors. theta energy: -31.316
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.157143
Total energy: -469.664888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.664888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.574796 (E_RNA)
where:
Base-Base interactions energy: -341.069
where: short stacking energy: -127.230
Base-Backbone interact. energy: 1.049
local terms energy: -133.555548
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -21.236
flat angles C4'-P-C4' energy: -25.566
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -40.719
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: 6, replica: 6
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -372.319742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.319742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.505837 (E_RNA)
where:
Base-Base interactions energy: -273.384
where: short stacking energy: -95.289
Base-Backbone interact. energy: 0.025
local terms energy: -107.797138
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -23.099
flat angles C4'-P-C4' energy: -21.913
flat angles P-C4'-P energy: -6.275
tors. eta vs tors. theta energy: -28.707
Dist. restrs. and SS energy: 8.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -336.836187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.836187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.364290 (E_RNA)
where:
Base-Base interactions energy: -254.827
where: short stacking energy: -105.326
Base-Backbone interact. energy: -0.338
local terms energy: -92.199857
where:
bonds (distance) C4'-P energy: -15.756
bonds (distance) P-C4' energy: -15.964
flat angles C4'-P-C4' energy: -25.604
flat angles P-C4'-P energy: -9.736
tors. eta vs tors. theta energy: -25.139
Dist. restrs. and SS energy: 10.528 (S_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: 107
Temperature: 1.350000
Total energy: -317.191771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.191771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.959368 (E_RNA)
where:
Base-Base interactions energy: -224.213
where: short stacking energy: -80.938
Base-Backbone interact. energy: -0.664
local terms energy: -111.083012
where:
bonds (distance) C4'-P energy: -19.186
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -29.240
flat angles P-C4'-P energy: -18.596
tors. eta vs tors. theta energy: -25.130
Dist. restrs. and SS energy: 18.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -528.399608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.399608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.507687 (E_RNA)
where:
Base-Base interactions energy: -383.851
where: short stacking energy: -151.256
Base-Backbone interact. energy: -0.042
local terms energy: -144.615141
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -501.871819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.871819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.175700 (E_RNA)
where:
Base-Base interactions energy: -350.131
where: short stacking energy: -129.769
Base-Backbone interact. energy: -0.006
local terms energy: -154.038728
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -44.449
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -508.097523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.097523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.553881 (E_RNA)
where:
Base-Base interactions energy: -362.774
where: short stacking energy: -138.253
Base-Backbone interact. energy: -0.001
local terms energy: -145.779486
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -25.130
flat angles C4'-P-C4' energy: -25.576
flat angles P-C4'-P energy: -24.814
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 108
Temperature: 1.092857
Total energy: -421.222944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.866164 (E_RNA)
where:
Base-Base interactions energy: -301.050
where: short stacking energy: -103.115
Base-Backbone interact. energy: -0.202
local terms energy: -121.613860
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -20.678
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -31.044
Dist. restrs. and SS energy: 1.643 (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: 2
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -461.033032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.033032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.201455 (E_RNA)
where:
Base-Base interactions energy: -335.004
where: short stacking energy: -126.319
Base-Backbone interact. energy: -0.507
local terms energy: -129.690569
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -26.395
flat angles P-C4'-P energy: -14.220
tors. eta vs tors. theta energy: -40.048
Dist. restrs. and SS energy: 4.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -388.319589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.319589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.151220 (E_RNA)
where:
Base-Base interactions energy: -286.093
where: short stacking energy: -104.878
Base-Backbone interact. energy: 0.563
local terms energy: -108.620427
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -21.354
flat angles P-C4'-P energy: -13.599
tors. eta vs tors. theta energy: -32.570
Dist. restrs. and SS energy: 5.832 (S_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: 108
Temperature: 1.285714
Total energy: -372.972257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.972257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.386431 (E_RNA)
where:
Base-Base interactions energy: -270.716
where: short stacking energy: -97.800
Base-Backbone interact. energy: -1.315
local terms energy: -110.355920
where:
bonds (distance) C4'-P energy: -17.200
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -22.302
flat angles P-C4'-P energy: -17.650
tors. eta vs tors. theta energy: -28.681
Dist. restrs. and SS energy: 9.414 (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: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -336.643995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.643995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.032922 (E_RNA)
where:
Base-Base interactions energy: -242.541
where: short stacking energy: -81.207
Base-Backbone interact. energy: -0.274
local terms energy: -105.218578
where:
bonds (distance) C4'-P energy: -15.965
bonds (distance) P-C4' energy: -17.779
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -27.075
Dist. restrs. and SS energy: 11.389 (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: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -523.352264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.352264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.043412 (E_RNA)
where:
Base-Base interactions energy: -383.125
where: short stacking energy: -143.529
Base-Backbone interact. energy: -0.001
local terms energy: -140.916633
where:
bonds (distance) C4'-P energy: -26.729
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -47.817
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -525.148290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.148290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.665511 (E_RNA)
where:
Base-Base interactions energy: -375.008
where: short stacking energy: -141.769
Base-Backbone interact. energy: -0.001
local terms energy: -150.656676
where:
bonds (distance) C4'-P energy: -22.525
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -485.779920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.779920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.170887 (E_RNA)
where:
Base-Base interactions energy: -358.046
where: short stacking energy: -130.807
Base-Backbone interact. energy: -0.010
local terms energy: -128.115586
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -22.303
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -39.935
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: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -450.479314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.078937 (E_RNA)
where:
Base-Base interactions energy: -317.304
where: short stacking energy: -118.410
Base-Backbone interact. energy: -0.247
local terms energy: -134.528856
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -22.883
flat angles C4'-P-C4' energy: -25.441
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -38.427
Dist. restrs. and SS energy: 1.600 (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: 109
Temperature: 1.157143
Total energy: -426.811249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.811249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.634066 (E_RNA)
where:
Base-Base interactions energy: -306.557
where: short stacking energy: -101.217
Base-Backbone interact. energy: -0.012
local terms energy: -124.064558
where:
bonds (distance) C4'-P energy: -23.890
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -34.559
Dist. restrs. and SS energy: 3.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -393.278308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.278308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.865192 (E_RNA)
where:
Base-Base interactions energy: -291.406
where: short stacking energy: -107.804
Base-Backbone interact. energy: 0.710
local terms energy: -109.876964
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -13.143
flat angles C4'-P-C4' energy: -23.743
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -33.056
Dist. restrs. and SS energy: 6.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -342.496902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.496902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.014188 (E_RNA)
where:
Base-Base interactions energy: -248.795
where: short stacking energy: -87.805
Base-Backbone interact. energy: -1.129
local terms energy: -103.845085
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -19.589
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -25.931
Dist. restrs. and SS energy: 9.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -332.047608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.047608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.762436 (E_RNA)
where:
Base-Base interactions energy: -250.371
where: short stacking energy: -87.041
Base-Backbone interact. energy: -0.410
local terms energy: -90.980796
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -17.061
flat angles C4'-P-C4' energy: -20.560
flat angles P-C4'-P energy: -2.594
tors. eta vs tors. theta energy: -25.969
Dist. restrs. and SS energy: 9.715 (S_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: 110
Temperature: 0.900000
Total energy: -533.881267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.881267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.114022 (E_RNA)
where:
Base-Base interactions energy: -380.891
where: short stacking energy: -144.026
Base-Backbone interact. energy: -0.006
local terms energy: -153.216820
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -23.788
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -47.917
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -508.264337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.264337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.650992 (E_RNA)
where:
Base-Base interactions energy: -363.997
where: short stacking energy: -136.226
Base-Backbone interact. energy: -0.002
local terms energy: -144.651918
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -44.945
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: 3, replica: 4
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -479.093700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.093700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.730509 (E_RNA)
where:
Base-Base interactions energy: -346.871
where: short stacking energy: -122.388
Base-Backbone interact. energy: -0.122
local terms energy: -132.738037
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -23.312
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -37.796
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: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -462.195327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.195327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.091668 (E_RNA)
where:
Base-Base interactions energy: -330.346
where: short stacking energy: -126.094
Base-Backbone interact. energy: -0.276
local terms energy: -134.469555
where:
bonds (distance) C4'-P energy: -20.777
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -18.241
tors. eta vs tors. theta energy: -38.489
Dist. restrs. and SS energy: 2.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -406.391606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.391606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.285231 (E_RNA)
where:
Base-Base interactions energy: -292.143
where: short stacking energy: -106.701
Base-Backbone interact. energy: -1.098
local terms energy: -119.051446
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -22.664
flat angles C4'-P-C4' energy: -24.068
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -32.066
Dist. restrs. and SS energy: 5.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 110
Temperature: 1.221429
Total energy: -424.037801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.037801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.663428 (E_RNA)
where:
Base-Base interactions energy: -314.479
where: short stacking energy: -108.846
Base-Backbone interact. energy: -0.170
local terms energy: -112.014824
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -15.358
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -9.187
tors. eta vs tors. theta energy: -35.019
Dist. restrs. and SS energy: 2.626 (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: 8
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -351.184528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.184528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.968457 (E_RNA)
where:
Base-Base interactions energy: -262.667
where: short stacking energy: -96.525
Base-Backbone interact. energy: -0.595
local terms energy: -95.391244
where:
bonds (distance) C4'-P energy: -15.746
bonds (distance) P-C4' energy: -18.923
flat angles C4'-P-C4' energy: -17.194
flat angles P-C4'-P energy: -9.538
tors. eta vs tors. theta energy: -33.991
Dist. restrs. and SS energy: 5.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -328.052538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.052538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.387100 (E_RNA)
where:
Base-Base interactions energy: -241.806
where: short stacking energy: -87.112
Base-Backbone interact. energy: -0.136
local terms energy: -99.444778
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -20.456
flat angles P-C4'-P energy: -6.085
tors. eta vs tors. theta energy: -20.797
Dist. restrs. and SS energy: 13.335 (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: 111
Temperature: 0.900000
Total energy: -529.631831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.631831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.172778 (E_RNA)
where:
Base-Base interactions energy: -375.242
where: short stacking energy: -143.981
Base-Backbone interact. energy: -0.365
local terms energy: -154.566005
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -31.474
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -46.290
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: 2, replica: 5
=====================================
Write number: 111
Temperature: 0.964286
Total energy: -520.922823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.922823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.009496 (E_RNA)
where:
Base-Base interactions energy: -377.877
where: short stacking energy: -144.321
Base-Backbone interact. energy: -0.001
local terms energy: -143.130848
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -25.776
flat angles P-C4'-P energy: -18.017
tors. eta vs tors. theta energy: -44.532
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -471.559640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.559640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.732148 (E_RNA)
where:
Base-Base interactions energy: -349.639
where: short stacking energy: -127.616
Base-Backbone interact. energy: 0.338
local terms energy: -123.431290
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -22.031
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -38.083
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: 111
Temperature: 1.092857
Total energy: -448.641683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.641683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.493849 (E_RNA)
where:
Base-Base interactions energy: -322.914
where: short stacking energy: -117.452
Base-Backbone interact. energy: 1.676
local terms energy: -133.255874
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -26.928
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -35.188
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -407.481962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.481962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.313978 (E_RNA)
where:
Base-Base interactions energy: -296.297
where: short stacking energy: -108.959
Base-Backbone interact. energy: -0.545
local terms energy: -117.612486
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -22.936
flat angles P-C4'-P energy: -15.203
tors. eta vs tors. theta energy: -31.578
Dist. restrs. and SS energy: 5.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -386.540820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.540820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.557644 (E_RNA)
where:
Base-Base interactions energy: -277.713
where: short stacking energy: -98.683
Base-Backbone interact. energy: -0.156
local terms energy: -113.688478
where:
bonds (distance) C4'-P energy: -18.966
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -22.632
flat angles P-C4'-P energy: -15.539
tors. eta vs tors. theta energy: -31.564
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -336.848497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.848497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.031285 (E_RNA)
where:
Base-Base interactions energy: -254.719
where: short stacking energy: -89.516
Base-Backbone interact. energy: -0.263
local terms energy: -91.773090
where:
bonds (distance) C4'-P energy: -17.611
bonds (distance) P-C4' energy: -18.460
flat angles C4'-P-C4' energy: -16.182
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -25.265
Dist. restrs. and SS energy: 9.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -326.673335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.673335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.457516 (E_RNA)
where:
Base-Base interactions energy: -232.952
where: short stacking energy: -94.424
Base-Backbone interact. energy: -0.216
local terms energy: -104.509809
where:
bonds (distance) C4'-P energy: -8.907
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -24.683
Dist. restrs. and SS energy: 10.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -533.737058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.737058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.130520 (E_RNA)
where:
Base-Base interactions energy: -379.448
where: short stacking energy: -148.268
Base-Backbone interact. energy: -0.002
local terms energy: -154.680162
where:
bonds (distance) C4'-P energy: -27.633
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -47.075
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -518.835744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.835744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.384181 (E_RNA)
where:
Base-Base interactions energy: -375.773
where: short stacking energy: -147.424
Base-Backbone interact. energy: -0.001
local terms energy: -143.609339
where:
bonds (distance) C4'-P energy: -24.262
bonds (distance) P-C4' energy: -26.622
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -46.518
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: 3, replica: 2
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -461.333925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.333925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.239190 (E_RNA)
where:
Base-Base interactions energy: -337.363
where: short stacking energy: -129.827
Base-Backbone interact. energy: 1.143
local terms energy: -129.019072
where:
bonds (distance) C4'-P energy: -20.930
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -18.801
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -39.950
Dist. restrs. and SS energy: 3.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -468.843507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.843507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.173468 (E_RNA)
where:
Base-Base interactions energy: -343.862
where: short stacking energy: -124.976
Base-Backbone interact. energy: 0.496
local terms energy: -126.807428
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -20.761
flat angles P-C4'-P energy: -18.810
tors. eta vs tors. theta energy: -38.778
Dist. restrs. and SS energy: 1.330 (S_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: 112
Temperature: 1.157143
Total energy: -392.365354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.365354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.735845 (E_RNA)
where:
Base-Base interactions energy: -285.516
where: short stacking energy: -104.543
Base-Backbone interact. energy: 0.446
local terms energy: -111.665348
where:
bonds (distance) C4'-P energy: -19.211
bonds (distance) P-C4' energy: -21.400
flat angles C4'-P-C4' energy: -24.052
flat angles P-C4'-P energy: -14.777
tors. eta vs tors. theta energy: -32.226
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: 6, replica: 6
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -402.350231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.350231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.114089 (E_RNA)
where:
Base-Base interactions energy: -294.171
where: short stacking energy: -100.412
Base-Backbone interact. energy: 0.740
local terms energy: -112.170456
where:
bonds (distance) C4'-P energy: -17.457
bonds (distance) P-C4' energy: -21.644
flat angles C4'-P-C4' energy: -23.865
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -31.712
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -333.660431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.660431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.185374 (E_RNA)
where:
Base-Base interactions energy: -240.865
where: short stacking energy: -86.245
Base-Backbone interact. energy: -1.948
local terms energy: -100.175767
where:
bonds (distance) C4'-P energy: -21.046
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -24.211
flat angles P-C4'-P energy: -5.272
tors. eta vs tors. theta energy: -27.188
Dist. restrs. and SS energy: 8.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -343.045747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.045747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.683296 (E_RNA)
where:
Base-Base interactions energy: -248.757
where: short stacking energy: -92.618
Base-Backbone interact. energy: 0.673
local terms energy: -102.599221
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -21.107
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -26.998
Dist. restrs. and SS energy: 7.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -532.084471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.084471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.150405 (E_RNA)
where:
Base-Base interactions energy: -381.682
where: short stacking energy: -144.912
Base-Backbone interact. energy: -0.001
local terms energy: -150.467564
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -45.262
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: 113
Temperature: 0.964286
Total energy: -513.073490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.073490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.584322 (E_RNA)
where:
Base-Base interactions energy: -369.362
where: short stacking energy: -141.960
Base-Backbone interact. energy: -0.001
local terms energy: -144.221500
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -26.011
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -45.953
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -459.864952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.864952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.039618 (E_RNA)
where:
Base-Base interactions energy: -340.228
where: short stacking energy: -128.265
Base-Backbone interact. energy: 0.378
local terms energy: -124.189131
where:
bonds (distance) C4'-P energy: -10.754
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -38.142
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 113
Temperature: 1.092857
Total energy: -468.641443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.823786 (E_RNA)
where:
Base-Base interactions energy: -332.731
where: short stacking energy: -121.118
Base-Backbone interact. energy: 0.635
local terms energy: -138.727396
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -39.575
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -404.065279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.585591 (E_RNA)
where:
Base-Base interactions energy: -296.360
where: short stacking energy: -107.489
Base-Backbone interact. energy: 1.024
local terms energy: -116.249812
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -24.530
flat angles C4'-P-C4' energy: -24.197
flat angles P-C4'-P energy: -16.325
tors. eta vs tors. theta energy: -26.572
Dist. restrs. and SS energy: 7.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -411.900967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.900967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.962532 (E_RNA)
where:
Base-Base interactions energy: -299.900
where: short stacking energy: -101.635
Base-Backbone interact. energy: 0.989
local terms energy: -117.405462
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -22.827
flat angles C4'-P-C4' energy: -22.978
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -30.837
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 113
Temperature: 1.285714
Total energy: -308.203796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.203796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.745653 (E_RNA)
where:
Base-Base interactions energy: -221.375
where: short stacking energy: -81.461
Base-Backbone interact. energy: -2.899
local terms energy: -96.248324
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -22.886
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -9.931
tors. eta vs tors. theta energy: -21.451
Dist. restrs. and SS energy: 11.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -340.878951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.878951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.374829 (E_RNA)
where:
Base-Base interactions energy: -246.836
where: short stacking energy: -92.041
Base-Backbone interact. energy: -0.123
local terms energy: -103.415706
where:
bonds (distance) C4'-P energy: -21.538
bonds (distance) P-C4' energy: -19.842
flat angles C4'-P-C4' energy: -24.587
flat angles P-C4'-P energy: -4.247
tors. eta vs tors. theta energy: -33.203
Dist. restrs. and SS energy: 9.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -528.017447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.017447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.668162 (E_RNA)
where:
Base-Base interactions energy: -382.282
where: short stacking energy: -142.840
Base-Backbone interact. energy: -0.004
local terms energy: -146.381782
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -44.074
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -519.135173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.135173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.321708 (E_RNA)
where:
Base-Base interactions energy: -365.323
where: short stacking energy: -139.878
Base-Backbone interact. energy: -0.002
local terms energy: -153.996403
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -47.019
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -466.091780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.091780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.624333 (E_RNA)
where:
Base-Base interactions energy: -340.372
where: short stacking energy: -127.833
Base-Backbone interact. energy: -1.148
local terms energy: -127.104270
where:
bonds (distance) C4'-P energy: -19.353
bonds (distance) P-C4' energy: -23.560
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -36.232
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -446.421824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.199519 (E_RNA)
where:
Base-Base interactions energy: -323.853
where: short stacking energy: -119.078
Base-Backbone interact. energy: -0.389
local terms energy: -126.957460
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -25.854
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -36.957
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -401.997153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.997153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.798881 (E_RNA)
where:
Base-Base interactions energy: -296.136
where: short stacking energy: -108.060
Base-Backbone interact. energy: -0.358
local terms energy: -113.305454
where:
bonds (distance) C4'-P energy: -24.548
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -30.248
Dist. restrs. and SS energy: 7.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 114
Temperature: 1.221429
Total energy: -376.885027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.885027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.624875 (E_RNA)
where:
Base-Base interactions energy: -275.393
where: short stacking energy: -93.867
Base-Backbone interact. energy: 1.065
local terms energy: -114.296777
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -14.066
flat angles P-C4'-P energy: -18.194
tors. eta vs tors. theta energy: -28.767
Dist. restrs. and SS energy: 11.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -334.953416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.953416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.494393 (E_RNA)
where:
Base-Base interactions energy: -246.062
where: short stacking energy: -90.552
Base-Backbone interact. energy: 2.368
local terms energy: -102.800514
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -23.138
flat angles C4'-P-C4' energy: -23.663
flat angles P-C4'-P energy: -7.907
tors. eta vs tors. theta energy: -24.197
Dist. restrs. and SS energy: 11.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -308.433098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.433098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.958430 (E_RNA)
where:
Base-Base interactions energy: -220.171
where: short stacking energy: -80.304
Base-Backbone interact. energy: -1.408
local terms energy: -106.246119
where:
bonds (distance) C4'-P energy: -22.284
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -22.917
flat angles P-C4'-P energy: -9.313
tors. eta vs tors. theta energy: -27.046
Dist. restrs. and SS energy: 17.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -523.668217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.668217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.070559 (E_RNA)
where:
Base-Base interactions energy: -382.304
where: short stacking energy: -147.497
Base-Backbone interact. energy: -0.000
local terms energy: -141.766111
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -45.451
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -511.750725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.750725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.890983 (E_RNA)
where:
Base-Base interactions energy: -370.266
where: short stacking energy: -141.394
Base-Backbone interact. energy: -0.001
local terms energy: -141.623057
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -27.895
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -46.012
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: 4
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -470.783113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.783113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.162257 (E_RNA)
where:
Base-Base interactions energy: -341.983
where: short stacking energy: -117.328
Base-Backbone interact. energy: -0.188
local terms energy: -129.991944
where:
bonds (distance) C4'-P energy: -19.811
bonds (distance) P-C4' energy: -20.819
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -39.388
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -396.130717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.130717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.641601 (E_RNA)
where:
Base-Base interactions energy: -292.622
where: short stacking energy: -110.408
Base-Backbone interact. energy: -0.155
local terms energy: -109.864770
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -23.016
flat angles P-C4'-P energy: -5.299
tors. eta vs tors. theta energy: -31.866
Dist. restrs. and SS energy: 6.511 (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: 2
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -444.831277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.831277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.510032 (E_RNA)
where:
Base-Base interactions energy: -323.120
where: short stacking energy: -118.265
Base-Backbone interact. energy: 0.235
local terms energy: -129.624734
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -22.702
flat angles C4'-P-C4' energy: -26.314
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -36.780
Dist. restrs. and SS energy: 7.679 (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: 1
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -380.661533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.661533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.543940 (E_RNA)
where:
Base-Base interactions energy: -278.459
where: short stacking energy: -103.723
Base-Backbone interact. energy: 4.818
local terms energy: -119.903369
where:
bonds (distance) C4'-P energy: -16.536
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -26.723
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -28.183
Dist. restrs. and SS energy: 12.882 (S_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: 115
Temperature: 1.285714
Total energy: -353.173364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.173364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.398171 (E_RNA)
where:
Base-Base interactions energy: -250.432
where: short stacking energy: -89.457
Base-Backbone interact. energy: -0.465
local terms energy: -115.500471
where:
bonds (distance) C4'-P energy: -21.903
bonds (distance) P-C4' energy: -21.494
flat angles C4'-P-C4' energy: -27.751
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -24.901
Dist. restrs. and SS energy: 13.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -334.499955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.499955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.588020 (E_RNA)
where:
Base-Base interactions energy: -234.474
where: short stacking energy: -81.968
Base-Backbone interact. energy: -1.071
local terms energy: -113.506958
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -19.691
flat angles C4'-P-C4' energy: -19.776
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -29.375
Dist. restrs. and SS energy: 14.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -528.011501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.011501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.383054 (E_RNA)
where:
Base-Base interactions energy: -388.596
where: short stacking energy: -150.549
Base-Backbone interact. energy: -0.001
local terms energy: -139.786075
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -19.501
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -46.772
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -506.315868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.315868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.777293 (E_RNA)
where:
Base-Base interactions energy: -364.766
where: short stacking energy: -144.223
Base-Backbone interact. energy: -0.006
local terms energy: -142.005151
where:
bonds (distance) C4'-P energy: -21.183
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -27.359
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -46.223
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -487.374218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.374218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.576443 (E_RNA)
where:
Base-Base interactions energy: -346.895
where: short stacking energy: -127.453
Base-Backbone interact. energy: -0.055
local terms energy: -141.626211
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -37.715
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: 4, replica: 6
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -390.863682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.863682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.309929 (E_RNA)
where:
Base-Base interactions energy: -273.401
where: short stacking energy: -89.829
Base-Backbone interact. energy: -1.351
local terms energy: -124.558496
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -24.928
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -27.319
Dist. restrs. and SS energy: 8.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -432.049427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.049427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.133004 (E_RNA)
where:
Base-Base interactions energy: -315.701
where: short stacking energy: -116.316
Base-Backbone interact. energy: -0.351
local terms energy: -121.081525
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -9.638
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -17.778
tors. eta vs tors. theta energy: -39.671
Dist. restrs. and SS energy: 5.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -384.113599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.113599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.411123 (E_RNA)
where:
Base-Base interactions energy: -290.113
where: short stacking energy: -90.469
Base-Backbone interact. energy: 1.186
local terms energy: -96.484101
where:
bonds (distance) C4'-P energy: -19.489
bonds (distance) P-C4' energy: -17.242
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -10.231
tors. eta vs tors. theta energy: -30.002
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -342.973501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.973501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.033069 (E_RNA)
where:
Base-Base interactions energy: -241.761
where: short stacking energy: -86.815
Base-Backbone interact. energy: -1.463
local terms energy: -115.502134
where:
bonds (distance) C4'-P energy: -24.685
bonds (distance) P-C4' energy: -23.512
flat angles C4'-P-C4' energy: -23.157
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -30.396
Dist. restrs. and SS energy: 15.060 (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: 3
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -327.636053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.636053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.529230 (E_RNA)
where:
Base-Base interactions energy: -255.619
where: short stacking energy: -84.462
Base-Backbone interact. energy: -0.312
local terms energy: -83.598990
where:
bonds (distance) C4'-P energy: -20.275
bonds (distance) P-C4' energy: -9.751
flat angles C4'-P-C4' energy: -24.315
flat angles P-C4'-P energy: -9.335
tors. eta vs tors. theta energy: -19.923
Dist. restrs. and SS energy: 11.893 (S_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: 117
Temperature: 0.900000
Total energy: -519.462891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.462891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.766676 (E_RNA)
where:
Base-Base interactions energy: -374.614
where: short stacking energy: -143.359
Base-Backbone interact. energy: -0.001
local terms energy: -145.152077
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -24.394
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -47.466
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 117
Temperature: 0.964286
Total energy: -519.023078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.023078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.403590 (E_RNA)
where:
Base-Base interactions energy: -371.091
where: short stacking energy: -141.460
Base-Backbone interact. energy: -0.045
local terms energy: -148.268447
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -25.308
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -489.967649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.967649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.919507 (E_RNA)
where:
Base-Base interactions energy: -354.710
where: short stacking energy: -134.770
Base-Backbone interact. energy: -0.164
local terms energy: -137.045651
where:
bonds (distance) C4'-P energy: -24.614
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -39.773
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -451.468280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.468280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.160424 (E_RNA)
where:
Base-Base interactions energy: -323.295
where: short stacking energy: -114.742
Base-Backbone interact. energy: -1.002
local terms energy: -132.863968
where:
bonds (distance) C4'-P energy: -20.946
bonds (distance) P-C4' energy: -24.177
flat angles C4'-P-C4' energy: -24.181
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -39.091
Dist. restrs. and SS energy: 5.692 (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: 6
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -393.190784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.190784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.955623 (E_RNA)
where:
Base-Base interactions energy: -283.727
where: short stacking energy: -105.083
Base-Backbone interact. energy: 3.645
local terms energy: -115.872917
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -22.153
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -30.117
Dist. restrs. and SS energy: 2.765 (S_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: 117
Temperature: 1.221429
Total energy: -392.868836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.868836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.728735 (E_RNA)
where:
Base-Base interactions energy: -293.579
where: short stacking energy: -102.196
Base-Backbone interact. energy: -0.010
local terms energy: -101.138903
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -17.212
flat angles C4'-P-C4' energy: -23.517
flat angles P-C4'-P energy: -8.806
tors. eta vs tors. theta energy: -30.102
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -328.237333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.237333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.539431 (E_RNA)
where:
Base-Base interactions energy: -225.827
where: short stacking energy: -87.115
Base-Backbone interact. energy: -0.776
local terms energy: -116.279427
where:
bonds (distance) C4'-P energy: -28.725
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -20.925
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -25.485
Dist. restrs. and SS energy: 14.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -340.200182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.200182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.944493 (E_RNA)
where:
Base-Base interactions energy: -257.525
where: short stacking energy: -89.958
Base-Backbone interact. energy: 2.368
local terms energy: -95.787604
where:
bonds (distance) C4'-P energy: -21.119
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -15.326
flat angles P-C4'-P energy: -13.247
tors. eta vs tors. theta energy: -21.443
Dist. restrs. and SS energy: 10.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -525.630916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.630916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.724841 (E_RNA)
where:
Base-Base interactions energy: -375.971
where: short stacking energy: -139.534
Base-Backbone interact. energy: -0.002
local terms energy: -149.752598
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 118
Temperature: 0.964286
Total energy: -519.544882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.544882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.748119 (E_RNA)
where:
Base-Base interactions energy: -374.283
where: short stacking energy: -144.929
Base-Backbone interact. energy: -0.000
local terms energy: -145.464897
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -45.878
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: 4
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -473.835122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.835122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.831876 (E_RNA)
where:
Base-Base interactions energy: -337.790
where: short stacking energy: -130.397
Base-Backbone interact. energy: -0.193
local terms energy: -137.848041
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -43.668
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -443.029504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.029504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.082088 (E_RNA)
where:
Base-Base interactions energy: -327.392
where: short stacking energy: -113.711
Base-Backbone interact. energy: -0.425
local terms energy: -122.264768
where:
bonds (distance) C4'-P energy: -18.719
bonds (distance) P-C4' energy: -22.933
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -18.844
tors. eta vs tors. theta energy: -34.663
Dist. restrs. and SS energy: 7.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -413.835134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.835134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.419734 (E_RNA)
where:
Base-Base interactions energy: -314.969
where: short stacking energy: -126.347
Base-Backbone interact. energy: 0.568
local terms energy: -106.018939
where:
bonds (distance) C4'-P energy: -11.487
bonds (distance) P-C4' energy: -20.022
flat angles C4'-P-C4' energy: -22.421
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -31.982
Dist. restrs. and SS energy: 6.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -384.608611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.608611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.598879 (E_RNA)
where:
Base-Base interactions energy: -276.410
where: short stacking energy: -99.670
Base-Backbone interact. energy: 1.133
local terms energy: -114.322639
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -19.820
flat angles C4'-P-C4' energy: -27.393
flat angles P-C4'-P energy: -13.782
tors. eta vs tors. theta energy: -30.369
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -358.463340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.463340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.697410 (E_RNA)
where:
Base-Base interactions energy: -257.470
where: short stacking energy: -98.073
Base-Backbone interact. energy: -0.411
local terms energy: -114.816269
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -23.026
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -28.221
Dist. restrs. and SS energy: 14.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -340.851209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.851209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.142766 (E_RNA)
where:
Base-Base interactions energy: -247.347
where: short stacking energy: -97.584
Base-Backbone interact. energy: -1.074
local terms energy: -103.721532
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -22.433
flat angles P-C4'-P energy: -8.883
tors. eta vs tors. theta energy: -29.360
Dist. restrs. and SS energy: 11.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -527.561730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.561730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.781429 (E_RNA)
where:
Base-Base interactions energy: -383.714
where: short stacking energy: -148.287
Base-Backbone interact. energy: -0.004
local terms energy: -144.062778
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -26.461
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -19.999
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -516.955052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.955052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.230954 (E_RNA)
where:
Base-Base interactions energy: -371.426
where: short stacking energy: -143.245
Base-Backbone interact. energy: -0.002
local terms energy: -145.802988
where:
bonds (distance) C4'-P energy: -24.299
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -27.542
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -43.228
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: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -478.607569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.607569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.270787 (E_RNA)
where:
Base-Base interactions energy: -347.473
where: short stacking energy: -133.367
Base-Backbone interact. energy: -0.168
local terms energy: -133.630391
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -38.908
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: 4, replica: 2
=====================================
Write number: 119
Temperature: 1.092857
Total energy: -468.816883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.816883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.753340 (E_RNA)
where:
Base-Base interactions energy: -337.761
where: short stacking energy: -126.624
Base-Backbone interact. energy: -0.978
local terms energy: -134.014394
where:
bonds (distance) C4'-P energy: -23.038
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -38.154
Dist. restrs. and SS energy: 3.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -410.745509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.745509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.543226 (E_RNA)
where:
Base-Base interactions energy: -289.051
where: short stacking energy: -100.058
Base-Backbone interact. energy: 0.321
local terms energy: -123.813830
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -22.919
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -31.730
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -352.578111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.849447 (E_RNA)
where:
Base-Base interactions energy: -257.143
where: short stacking energy: -92.282
Base-Backbone interact. energy: 0.754
local terms energy: -104.461279
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -26.211
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -27.833
Dist. restrs. and SS energy: 8.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 119
Temperature: 1.285714
Total energy: -379.403014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.403014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.083411 (E_RNA)
where:
Base-Base interactions energy: -265.214
where: short stacking energy: -94.989
Base-Backbone interact. energy: -0.223
local terms energy: -119.645639
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -23.803
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -30.098
Dist. restrs. and SS energy: 5.680 (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: 8
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -306.640836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.640836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.566618 (E_RNA)
where:
Base-Base interactions energy: -233.471
where: short stacking energy: -88.541
Base-Backbone interact. energy: -0.539
local terms energy: -88.681979
where:
bonds (distance) C4'-P energy: -22.409
bonds (distance) P-C4' energy: -13.196
flat angles C4'-P-C4' energy: -19.960
flat angles P-C4'-P energy: -7.342
tors. eta vs tors. theta energy: -25.776
Dist. restrs. and SS energy: 15.926 (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: 120
Temperature: 0.900000
Total energy: -518.943279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.943279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.357010 (E_RNA)
where:
Base-Base interactions energy: -371.187
where: short stacking energy: -143.068
Base-Backbone interact. energy: -0.584
local terms energy: -147.585234
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -44.867
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: 2, replica: 5
=====================================
Write number: 120
Temperature: 0.964286
Total energy: -526.159533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.159533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.212244 (E_RNA)
where:
Base-Base interactions energy: -379.133
where: short stacking energy: -148.876
Base-Backbone interact. energy: -0.001
local terms energy: -147.078581
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -45.817
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -481.973119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.973119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.506385 (E_RNA)
where:
Base-Base interactions energy: -346.535
where: short stacking energy: -131.389
Base-Backbone interact. energy: -0.176
local terms energy: -136.795053
where:
bonds (distance) C4'-P energy: -21.256
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -41.707
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -454.965428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.965428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.843033 (E_RNA)
where:
Base-Base interactions energy: -337.281
where: short stacking energy: -125.072
Base-Backbone interact. energy: -0.683
local terms energy: -122.879300
where:
bonds (distance) C4'-P energy: -20.317
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -21.821
flat angles P-C4'-P energy: -14.841
tors. eta vs tors. theta energy: -39.672
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: 5, replica: 1
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -380.012567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.012567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.312965 (E_RNA)
where:
Base-Base interactions energy: -274.770
where: short stacking energy: -113.869
Base-Backbone interact. energy: 4.070
local terms energy: -119.613030
where:
bonds (distance) C4'-P energy: -19.523
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -32.906
Dist. restrs. and SS energy: 10.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 120
Temperature: 1.221429
Total energy: -380.724935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.724935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.259441 (E_RNA)
where:
Base-Base interactions energy: -272.220
where: short stacking energy: -100.662
Base-Backbone interact. energy: -1.094
local terms energy: -113.946300
where:
bonds (distance) C4'-P energy: -20.668
bonds (distance) P-C4' energy: -21.153
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -14.998
tors. eta vs tors. theta energy: -31.118
Dist. restrs. and SS energy: 6.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 120
Temperature: 1.285714
Total energy: -350.971655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.971655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.973387 (E_RNA)
where:
Base-Base interactions energy: -255.461
where: short stacking energy: -88.265
Base-Backbone interact. energy: -0.443
local terms energy: -106.068501
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -24.095
flat angles C4'-P-C4' energy: -23.236
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -27.721
Dist. restrs. and SS energy: 11.002 (S_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: 120
Temperature: 1.350000
Total energy: -330.290337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.290337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.947128 (E_RNA)
where:
Base-Base interactions energy: -241.370
where: short stacking energy: -90.794
Base-Backbone interact. energy: -0.693
local terms energy: -97.883255
where:
bonds (distance) C4'-P energy: -14.559
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -15.173
flat angles P-C4'-P energy: -10.561
tors. eta vs tors. theta energy: -31.910
Dist. restrs. and SS energy: 9.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -517.547694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.547694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.032738 (E_RNA)
where:
Base-Base interactions energy: -373.240
where: short stacking energy: -141.484
Base-Backbone interact. energy: -0.294
local terms energy: -144.498556
where:
bonds (distance) C4'-P energy: -24.961
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -31.561
flat angles P-C4'-P energy: -14.499
tors. eta vs tors. theta energy: -45.728
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -527.093293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.093293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.197261 (E_RNA)
where:
Base-Base interactions energy: -374.656
where: short stacking energy: -135.410
Base-Backbone interact. energy: -0.001
local terms energy: -152.540363
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -45.146
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: 3, replica: 4
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -478.535522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.535522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.447215 (E_RNA)
where:
Base-Base interactions energy: -350.222
where: short stacking energy: -134.255
Base-Backbone interact. energy: -0.001
local terms energy: -129.223818
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -23.432
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -41.093
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 121
Temperature: 1.092857
Total energy: -442.490078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.490078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.485196 (E_RNA)
where:
Base-Base interactions energy: -331.865
where: short stacking energy: -125.399
Base-Backbone interact. energy: -0.358
local terms energy: -113.262023
where:
bonds (distance) C4'-P energy: -19.444
bonds (distance) P-C4' energy: -23.224
flat angles C4'-P-C4' energy: -16.227
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -37.701
Dist. restrs. and SS energy: 2.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -386.390486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.390486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.865814 (E_RNA)
where:
Base-Base interactions energy: -283.945
where: short stacking energy: -104.720
Base-Backbone interact. energy: -0.176
local terms energy: -110.745085
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -21.255
flat angles C4'-P-C4' energy: -20.030
flat angles P-C4'-P energy: -13.655
tors. eta vs tors. theta energy: -31.432
Dist. restrs. and SS energy: 8.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 121
Temperature: 1.221429
Total energy: -362.025522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.025522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.626377 (E_RNA)
where:
Base-Base interactions energy: -268.317
where: short stacking energy: -94.024
Base-Backbone interact. energy: -0.220
local terms energy: -102.089870
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -19.740
flat angles C4'-P-C4' energy: -19.185
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -26.305
Dist. restrs. and SS energy: 8.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -374.200756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.200756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.150420 (E_RNA)
where:
Base-Base interactions energy: -275.266
where: short stacking energy: -101.058
Base-Backbone interact. energy: -0.206
local terms energy: -108.311193
where:
bonds (distance) C4'-P energy: -24.585
bonds (distance) P-C4' energy: -16.672
flat angles C4'-P-C4' energy: -17.126
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -29.219
Dist. restrs. and SS energy: 8.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -340.787623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.787623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.505776 (E_RNA)
where:
Base-Base interactions energy: -246.530
where: short stacking energy: -88.686
Base-Backbone interact. energy: -0.708
local terms energy: -102.483631
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -16.525
flat angles C4'-P-C4' energy: -21.705
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -31.791
Dist. restrs. and SS energy: 7.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -528.647602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.647602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.802176 (E_RNA)
where:
Base-Base interactions energy: -376.784
where: short stacking energy: -143.288
Base-Backbone interact. energy: -0.001
local terms energy: -152.018025
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -25.839
tors. eta vs tors. theta energy: -44.011
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -515.026395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.026395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.016010 (E_RNA)
where:
Base-Base interactions energy: -365.539
where: short stacking energy: -139.863
Base-Backbone interact. energy: -0.007
local terms energy: -150.470257
where:
bonds (distance) C4'-P energy: -25.202
bonds (distance) P-C4' energy: -27.343
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -46.941
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 122
Temperature: 1.028571
Total energy: -450.102933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.102933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.664130 (E_RNA)
where:
Base-Base interactions energy: -335.815
where: short stacking energy: -124.170
Base-Backbone interact. energy: -0.604
local terms energy: -116.245121
where:
bonds (distance) C4'-P energy: -16.061
bonds (distance) P-C4' energy: -20.685
flat angles C4'-P-C4' energy: -26.253
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -37.574
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -476.789343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.789343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.939216 (E_RNA)
where:
Base-Base interactions energy: -341.513
where: short stacking energy: -126.948
Base-Backbone interact. energy: -0.424
local terms energy: -139.001766
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -42.516
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -388.592655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.592655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.208448 (E_RNA)
where:
Base-Base interactions energy: -282.668
where: short stacking energy: -108.599
Base-Backbone interact. energy: -0.258
local terms energy: -113.282337
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -28.912
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: 6, replica: 1
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -368.159968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.159968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.879729 (E_RNA)
where:
Base-Base interactions energy: -254.891
where: short stacking energy: -96.465
Base-Backbone interact. energy: -0.851
local terms energy: -124.138412
where:
bonds (distance) C4'-P energy: -17.251
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -29.124
Dist. restrs. and SS energy: 11.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -361.757834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.757834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.869436 (E_RNA)
where:
Base-Base interactions energy: -269.897
where: short stacking energy: -95.832
Base-Backbone interact. energy: -0.876
local terms energy: -104.259381
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -20.346
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -27.677
Dist. restrs. and SS energy: 12.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -302.851919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.851919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.178009 (E_RNA)
where:
Base-Base interactions energy: -220.417
where: short stacking energy: -82.373
Base-Backbone interact. energy: -0.582
local terms energy: -93.487022
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -21.620
flat angles C4'-P-C4' energy: -13.103
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -21.412
Dist. restrs. and SS energy: 11.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -538.080396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.080396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.292615 (E_RNA)
where:
Base-Base interactions energy: -382.562
where: short stacking energy: -147.541
Base-Backbone interact. energy: -0.001
local terms energy: -155.729938
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -27.225
flat angles C4'-P-C4' energy: -31.297
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -45.986
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: 7
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -504.694501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.694501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.911915 (E_RNA)
where:
Base-Base interactions energy: -366.025
where: short stacking energy: -137.426
Base-Backbone interact. energy: -0.010
local terms energy: -138.877065
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -29.902
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -44.480
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: 123
Temperature: 1.028571
Total energy: -464.982013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.982013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.548924 (E_RNA)
where:
Base-Base interactions energy: -340.863
where: short stacking energy: -126.793
Base-Backbone interact. energy: 0.052
local terms energy: -126.737717
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -24.449
flat angles C4'-P-C4' energy: -18.698
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -38.945
Dist. restrs. and SS energy: 2.567 (S_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: 123
Temperature: 1.092857
Total energy: -493.900819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.900819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.197633 (E_RNA)
where:
Base-Base interactions energy: -349.588
where: short stacking energy: -137.482
Base-Backbone interact. energy: -0.016
local terms energy: -144.593396
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -25.541
flat angles P-C4'-P energy: -19.661
tors. eta vs tors. theta energy: -45.508
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: 6
=====================================
Write number: 123
Temperature: 1.157143
Total energy: -403.302850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.302850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.565943 (E_RNA)
where:
Base-Base interactions energy: -300.216
where: short stacking energy: -110.044
Base-Backbone interact. energy: 0.131
local terms energy: -108.481659
where:
bonds (distance) C4'-P energy: -16.519
bonds (distance) P-C4' energy: -22.324
flat angles C4'-P-C4' energy: -24.282
flat angles P-C4'-P energy: -15.841
tors. eta vs tors. theta energy: -29.516
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -374.949358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.949358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.523354 (E_RNA)
where:
Base-Base interactions energy: -267.118
where: short stacking energy: -103.136
Base-Backbone interact. energy: -0.211
local terms energy: -119.193883
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -23.942
flat angles P-C4'-P energy: -14.647
tors. eta vs tors. theta energy: -27.414
Dist. restrs. and SS energy: 11.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -393.016559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.016559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.417442 (E_RNA)
where:
Base-Base interactions energy: -287.708
where: short stacking energy: -105.935
Base-Backbone interact. energy: -0.125
local terms energy: -110.584569
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -22.000
flat angles C4'-P-C4' energy: -21.895
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -32.285
Dist. restrs. and SS energy: 5.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -333.680987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.680987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.524530 (E_RNA)
where:
Base-Base interactions energy: -241.508
where: short stacking energy: -88.010
Base-Backbone interact. energy: -0.986
local terms energy: -113.029858
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -21.946
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -25.233
Dist. restrs. and SS energy: 21.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -516.285031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.285031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.355355 (E_RNA)
where:
Base-Base interactions energy: -365.021
where: short stacking energy: -136.409
Base-Backbone interact. energy: -0.003
local terms energy: -151.331500
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -43.600
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 124
Temperature: 0.964286
Total energy: -523.782979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.782979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.956820 (E_RNA)
where:
Base-Base interactions energy: -380.991
where: short stacking energy: -144.153
Base-Backbone interact. energy: -0.003
local terms energy: -142.962895
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -23.763
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -46.854
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -506.523104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.523104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.325901 (E_RNA)
where:
Base-Base interactions energy: -363.629
where: short stacking energy: -137.662
Base-Backbone interact. energy: 0.176
local terms energy: -143.872770
where:
bonds (distance) C4'-P energy: -26.035
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -45.241
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: 2
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -458.471048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.471048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.578832 (E_RNA)
where:
Base-Base interactions energy: -338.299
where: short stacking energy: -128.377
Base-Backbone interact. energy: -0.234
local terms energy: -122.046162
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -17.184
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -35.918
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: 6
=====================================
Write number: 124
Temperature: 1.157143
Total energy: -411.093482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.093482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.954276 (E_RNA)
where:
Base-Base interactions energy: -287.677
where: short stacking energy: -100.102
Base-Backbone interact. energy: -1.718
local terms energy: -131.558843
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -32.970
Dist. restrs. and SS energy: 9.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -381.070651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.070651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.105665 (E_RNA)
where:
Base-Base interactions energy: -283.367
where: short stacking energy: -100.350
Base-Backbone interact. energy: -0.105
local terms energy: -107.634531
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -8.621
tors. eta vs tors. theta energy: -28.825
Dist. restrs. and SS energy: 10.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -377.280352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.280352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.332035 (E_RNA)
where:
Base-Base interactions energy: -265.877
where: short stacking energy: -96.140
Base-Backbone interact. energy: 0.315
local terms energy: -114.769337
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -22.144
flat angles P-C4'-P energy: -12.043
tors. eta vs tors. theta energy: -33.251
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -320.408933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.408933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.403740 (E_RNA)
where:
Base-Base interactions energy: -238.022
where: short stacking energy: -93.333
Base-Backbone interact. energy: -0.772
local terms energy: -93.610210
where:
bonds (distance) C4'-P energy: -14.910
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -20.719
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -27.118
Dist. restrs. and SS energy: 11.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -520.589172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.589172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.965485 (E_RNA)
where:
Base-Base interactions energy: -374.535
where: short stacking energy: -141.998
Base-Backbone interact. energy: -0.001
local terms energy: -146.429430
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -23.582
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -43.441
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: 2, replica: 5
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -512.276109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.276109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.677391 (E_RNA)
where:
Base-Base interactions energy: -369.912
where: short stacking energy: -146.831
Base-Backbone interact. energy: -0.003
local terms energy: -142.763240
where:
bonds (distance) C4'-P energy: -22.623
bonds (distance) P-C4' energy: -28.220
flat angles C4'-P-C4' energy: -21.981
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -48.160
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -492.481195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.481195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.853628 (E_RNA)
where:
Base-Base interactions energy: -358.966
where: short stacking energy: -137.246
Base-Backbone interact. energy: -0.002
local terms energy: -133.885453
where:
bonds (distance) C4'-P energy: -19.475
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -22.091
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -45.385
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -453.780031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.780031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.676375 (E_RNA)
where:
Base-Base interactions energy: -334.710
where: short stacking energy: -117.902
Base-Backbone interact. energy: -0.200
local terms energy: -120.767013
where:
bonds (distance) C4'-P energy: -14.525
bonds (distance) P-C4' energy: -22.702
flat angles C4'-P-C4' energy: -24.365
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -37.622
Dist. restrs. and SS energy: 1.896 (S_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: 125
Temperature: 1.157143
Total energy: -405.284858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.284858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.274276 (E_RNA)
where:
Base-Base interactions energy: -287.119
where: short stacking energy: -109.108
Base-Backbone interact. energy: -0.118
local terms energy: -127.037038
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -23.340
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -31.852
Dist. restrs. and SS energy: 8.989 (S_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: 125
Temperature: 1.221429
Total energy: -392.918569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.918569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.475138 (E_RNA)
where:
Base-Base interactions energy: -288.185
where: short stacking energy: -87.450
Base-Backbone interact. energy: -0.157
local terms energy: -107.132756
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -14.287
flat angles P-C4'-P energy: -10.542
tors. eta vs tors. theta energy: -33.146
Dist. restrs. and SS energy: 2.557 (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: 125
Temperature: 1.285714
Total energy: -363.116187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.116187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.981676 (E_RNA)
where:
Base-Base interactions energy: -262.725
where: short stacking energy: -95.342
Base-Backbone interact. energy: -0.236
local terms energy: -112.020472
where:
bonds (distance) C4'-P energy: -22.203
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -16.709
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -29.691
Dist. restrs. and SS energy: 11.865 (S_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: -321.494157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.494157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.728819 (E_RNA)
where:
Base-Base interactions energy: -229.706
where: short stacking energy: -79.583
Base-Backbone interact. energy: -0.954
local terms energy: -100.068121
where:
bonds (distance) C4'-P energy: -12.029
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -24.364
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -25.669
Dist. restrs. and SS energy: 9.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -519.445288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.445288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.060913 (E_RNA)
where:
Base-Base interactions energy: -369.061
where: short stacking energy: -138.936
Base-Backbone interact. energy: -0.002
local terms energy: -150.998206
where:
bonds (distance) C4'-P energy: -23.282
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -517.509261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.509261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.674268 (E_RNA)
where:
Base-Base interactions energy: -375.774
where: short stacking energy: -144.646
Base-Backbone interact. energy: -0.002
local terms energy: -141.898046
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -504.057774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.057774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.543108 (E_RNA)
where:
Base-Base interactions energy: -366.049
where: short stacking energy: -135.456
Base-Backbone interact. energy: -0.002
local terms energy: -138.492133
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -45.472
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -450.546484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.546484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.337366 (E_RNA)
where:
Base-Base interactions energy: -326.841
where: short stacking energy: -119.884
Base-Backbone interact. energy: -0.333
local terms energy: -125.162529
where:
bonds (distance) C4'-P energy: -24.274
bonds (distance) P-C4' energy: -24.227
flat angles C4'-P-C4' energy: -21.499
flat angles P-C4'-P energy: -15.943
tors. eta vs tors. theta energy: -39.219
Dist. restrs. and SS energy: 1.791 (S_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: 126
Temperature: 1.157143
Total energy: -404.715085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.874542 (E_RNA)
where:
Base-Base interactions energy: -287.774
where: short stacking energy: -104.992
Base-Backbone interact. energy: 3.579
local terms energy: -126.679468
where:
bonds (distance) C4'-P energy: -28.526
bonds (distance) P-C4' energy: -30.007
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -6.725
tors. eta vs tors. theta energy: -31.533
Dist. restrs. and SS energy: 6.159 (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: 126
Temperature: 1.221429
Total energy: -374.012276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.012276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.735998 (E_RNA)
where:
Base-Base interactions energy: -277.272
where: short stacking energy: -101.727
Base-Backbone interact. energy: 0.153
local terms energy: -107.617027
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -18.869
flat angles C4'-P-C4' energy: -21.457
flat angles P-C4'-P energy: -11.706
tors. eta vs tors. theta energy: -32.124
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: 7, replica: 3
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -344.741862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.741862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.713205 (E_RNA)
where:
Base-Base interactions energy: -254.367
where: short stacking energy: -94.375
Base-Backbone interact. energy: -0.238
local terms energy: -99.108262
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -8.107
tors. eta vs tors. theta energy: -27.883
Dist. restrs. and SS energy: 8.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -364.742559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.994382 (E_RNA)
where:
Base-Base interactions energy: -273.129
where: short stacking energy: -103.485
Base-Backbone interact. energy: 0.061
local terms energy: -107.925825
where:
bonds (distance) C4'-P energy: -13.129
bonds (distance) P-C4' energy: -24.304
flat angles C4'-P-C4' energy: -22.444
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -31.635
Dist. restrs. and SS energy: 16.252 (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: 127
Temperature: 0.900000
Total energy: -520.196714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.196714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.803673 (E_RNA)
where:
Base-Base interactions energy: -378.578
where: short stacking energy: -147.176
Base-Backbone interact. energy: -0.003
local terms energy: -142.222444
where:
bonds (distance) C4'-P energy: -22.773
bonds (distance) P-C4' energy: -24.616
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -18.162
tors. eta vs tors. theta energy: -45.737
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: 4
=====================================
Write number: 127
Temperature: 0.964286
Total energy: -524.459502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.459502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.025628 (E_RNA)
where:
Base-Base interactions energy: -378.429
where: short stacking energy: -142.726
Base-Backbone interact. energy: -0.004
local terms energy: -146.592846
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -47.354
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -514.993557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.993557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.494143 (E_RNA)
where:
Base-Base interactions energy: -373.751
where: short stacking energy: -148.868
Base-Backbone interact. energy: -0.011
local terms energy: -141.732024
where:
bonds (distance) C4'-P energy: -28.489
bonds (distance) P-C4' energy: -23.732
flat angles C4'-P-C4' energy: -25.904
flat angles P-C4'-P energy: -19.723
tors. eta vs tors. theta energy: -43.883
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 127
Temperature: 1.092857
Total energy: -461.800585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.800585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.275166 (E_RNA)
where:
Base-Base interactions energy: -331.341
where: short stacking energy: -119.470
Base-Backbone interact. energy: -1.211
local terms energy: -132.723527
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: -37.288
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -393.131948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.131948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.697853 (E_RNA)
where:
Base-Base interactions energy: -292.501
where: short stacking energy: -98.730
Base-Backbone interact. energy: -0.003
local terms energy: -104.194012
where:
bonds (distance) C4'-P energy: -17.146
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -16.896
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -30.978
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -380.747442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.747442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.660268 (E_RNA)
where:
Base-Base interactions energy: -272.600
where: short stacking energy: -100.523
Base-Backbone interact. energy: 0.857
local terms energy: -113.918139
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -11.079
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -29.584
Dist. restrs. and SS energy: 4.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 127
Temperature: 1.285714
Total energy: -346.974333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.974333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.147390 (E_RNA)
where:
Base-Base interactions energy: -250.671
where: short stacking energy: -94.528
Base-Backbone interact. energy: -0.112
local terms energy: -111.982992
where:
bonds (distance) C4'-P energy: -15.150
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: -28.448
Dist. restrs. and SS energy: 15.173 (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: 8
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -347.323093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.323093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.484433 (E_RNA)
where:
Base-Base interactions energy: -246.698
where: short stacking energy: -87.812
Base-Backbone interact. energy: -1.221
local terms energy: -113.169680
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -26.877
Dist. restrs. and SS energy: 13.161 (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: 128
Temperature: 0.900000
Total energy: -529.382598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.382598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.407940 (E_RNA)
where:
Base-Base interactions energy: -380.606
where: short stacking energy: -146.010
Base-Backbone interact. energy: -0.001
local terms energy: -148.801816
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -47.982
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -512.691724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.691724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.907464 (E_RNA)
where:
Base-Base interactions energy: -361.865
where: short stacking energy: -140.395
Base-Backbone interact. energy: -0.003
local terms energy: -151.039017
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -27.900
flat angles P-C4'-P energy: -24.953
tors. eta vs tors. theta energy: -44.950
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -521.151042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.151042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.775818 (E_RNA)
where:
Base-Base interactions energy: -375.316
where: short stacking energy: -143.351
Base-Backbone interact. energy: -0.007
local terms energy: -146.452828
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -25.277
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -44.828
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -468.163297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.163297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.964132 (E_RNA)
where:
Base-Base interactions energy: -338.628
where: short stacking energy: -125.584
Base-Backbone interact. energy: 0.722
local terms energy: -136.058946
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -18.867
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -42.346
Dist. restrs. and SS energy: 5.801 (S_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: 128
Temperature: 1.157143
Total energy: -393.778008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.778008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.695465 (E_RNA)
where:
Base-Base interactions energy: -283.489
where: short stacking energy: -113.560
Base-Backbone interact. energy: -0.317
local terms energy: -115.889780
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -19.777
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -30.908
Dist. restrs. and SS energy: 5.917 (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: 1
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -403.109838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.109838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.762987 (E_RNA)
where:
Base-Base interactions energy: -296.293
where: short stacking energy: -96.148
Base-Backbone interact. energy: -0.005
local terms energy: -108.464744
where:
bonds (distance) C4'-P energy: -19.786
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -23.770
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -28.062
Dist. restrs. and SS energy: 1.653 (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: 3
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -345.156615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.156615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.262156 (E_RNA)
where:
Base-Base interactions energy: -249.470
where: short stacking energy: -83.535
Base-Backbone interact. energy: -0.305
local terms energy: -105.624600
where:
bonds (distance) C4'-P energy: -22.342
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -17.101
flat angles P-C4'-P energy: -14.384
tors. eta vs tors. theta energy: -25.379
Dist. restrs. and SS energy: 10.106 (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: 8
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -303.988792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.988792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.353249 (E_RNA)
where:
Base-Base interactions energy: -232.154
where: short stacking energy: -77.420
Base-Backbone interact. energy: 0.706
local terms energy: -87.914656
where:
bonds (distance) C4'-P energy: -18.855
bonds (distance) P-C4' energy: -20.157
flat angles C4'-P-C4' energy: -19.571
flat angles P-C4'-P energy: -5.901
tors. eta vs tors. theta energy: -23.430
Dist. restrs. and SS energy: 15.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -524.287261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.287261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.670827 (E_RNA)
where:
Base-Base interactions energy: -383.471
where: short stacking energy: -150.140
Base-Backbone interact. energy: -0.001
local terms energy: -141.198658
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -18.924
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -45.349
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -511.823446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.823446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.384308 (E_RNA)
where:
Base-Base interactions energy: -369.083
where: short stacking energy: -142.672
Base-Backbone interact. energy: -0.002
local terms energy: -143.298588
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -504.441746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.441746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.820741 (E_RNA)
where:
Base-Base interactions energy: -380.169
where: short stacking energy: -146.282
Base-Backbone interact. energy: -0.044
local terms energy: -124.608026
where:
bonds (distance) C4'-P energy: -17.515
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -45.873
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: 2
=====================================
Write number: 129
Temperature: 1.092857
Total energy: -461.675868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.675868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.490192 (E_RNA)
where:
Base-Base interactions energy: -335.591
where: short stacking energy: -123.671
Base-Backbone interact. energy: -0.432
local terms energy: -127.467251
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -22.897
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -42.119
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 129
Temperature: 1.157143
Total energy: -403.401856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.002971 (E_RNA)
where:
Base-Base interactions energy: -287.048
where: short stacking energy: -103.352
Base-Backbone interact. energy: -0.278
local terms energy: -120.676572
where:
bonds (distance) C4'-P energy: -22.444
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -10.702
tors. eta vs tors. theta energy: -30.735
Dist. restrs. and SS energy: 4.601 (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: 1
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -401.106726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.106726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.382760 (E_RNA)
where:
Base-Base interactions energy: -288.639
where: short stacking energy: -91.392
Base-Backbone interact. energy: 1.524
local terms energy: -115.266956
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -20.091
flat angles P-C4'-P energy: -13.423
tors. eta vs tors. theta energy: -30.972
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.285714
Total energy: -349.625296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.625296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.642688 (E_RNA)
where:
Base-Base interactions energy: -255.161
where: short stacking energy: -93.628
Base-Backbone interact. energy: -0.815
local terms energy: -106.666451
where:
bonds (distance) C4'-P energy: -19.898
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -19.004
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -27.197
Dist. restrs. and SS energy: 13.017 (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: 8
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -285.577387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.577387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.094399 (E_RNA)
where:
Base-Base interactions energy: -207.302
where: short stacking energy: -76.633
Base-Backbone interact. energy: -1.586
local terms energy: -103.206380
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -24.006
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -18.677
Dist. restrs. and SS energy: 26.517 (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: 7
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -526.658169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.658169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.002508 (E_RNA)
where:
Base-Base interactions energy: -377.254
where: short stacking energy: -146.049
Base-Backbone interact. energy: -0.005
local terms energy: -149.743739
where:
bonds (distance) C4'-P energy: -17.550
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -22.337
tors. eta vs tors. theta energy: -47.833
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: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -525.001104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.001104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.147571 (E_RNA)
where:
Base-Base interactions energy: -378.702
where: short stacking energy: -142.646
Base-Backbone interact. energy: -0.123
local terms energy: -146.323373
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -23.600
flat angles C4'-P-C4' energy: -27.326
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -46.923
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -505.510057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.510057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.857982 (E_RNA)
where:
Base-Base interactions energy: -369.599
where: short stacking energy: -134.272
Base-Backbone interact. energy: -0.012
local terms energy: -136.246767
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -18.197
flat angles C4'-P-C4' energy: -27.207
flat angles P-C4'-P energy: -20.596
tors. eta vs tors. theta energy: -47.090
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -459.232022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.232022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.416278 (E_RNA)
where:
Base-Base interactions energy: -326.373
where: short stacking energy: -117.991
Base-Backbone interact. energy: -0.338
local terms energy: -136.704899
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -23.665
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -42.015
Dist. restrs. and SS energy: 4.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -396.757631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.757631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.861466 (E_RNA)
where:
Base-Base interactions energy: -282.046
where: short stacking energy: -100.161
Base-Backbone interact. energy: 0.301
local terms energy: -120.116364
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -32.847
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -30.389
Dist. restrs. and SS energy: 5.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -390.960355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.960355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.796324 (E_RNA)
where:
Base-Base interactions energy: -284.048
where: short stacking energy: -100.358
Base-Backbone interact. energy: -0.153
local terms energy: -109.595799
where:
bonds (distance) C4'-P energy: -23.248
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -20.951
flat angles P-C4'-P energy: -12.687
tors. eta vs tors. theta energy: -31.648
Dist. restrs. and SS energy: 2.836 (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: 3
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -355.329786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.329786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.286565 (E_RNA)
where:
Base-Base interactions energy: -260.220
where: short stacking energy: -97.858
Base-Backbone interact. energy: 0.816
local terms energy: -110.270901
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -23.993
flat angles C4'-P-C4' energy: -27.273
flat angles P-C4'-P energy: -7.435
tors. eta vs tors. theta energy: -29.083
Dist. restrs. and SS energy: 13.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -308.777936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.777936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.650956 (E_RNA)
where:
Base-Base interactions energy: -236.636
where: short stacking energy: -89.892
Base-Backbone interact. energy: -0.480
local terms energy: -86.909437
where:
bonds (distance) C4'-P energy: -10.562
bonds (distance) P-C4' energy: -18.877
flat angles C4'-P-C4' energy: -15.293
flat angles P-C4'-P energy: -13.750
tors. eta vs tors. theta energy: -28.428
Dist. restrs. and SS energy: 14.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -510.142760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.142760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.098117 (E_RNA)
where:
Base-Base interactions energy: -370.361
where: short stacking energy: -140.467
Base-Backbone interact. energy: -0.002
local terms energy: -140.735258
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -12.928
tors. eta vs tors. theta energy: -44.272
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 131
Temperature: 0.964286
Total energy: -526.180756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.180756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.568722 (E_RNA)
where:
Base-Base interactions energy: -384.376
where: short stacking energy: -144.723
Base-Backbone interact. energy: -0.001
local terms energy: -142.191969
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -24.957
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -19.848
tors. eta vs tors. theta energy: -48.027
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 131
Temperature: 1.028571
Total energy: -506.362362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.362362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.483995 (E_RNA)
where:
Base-Base interactions energy: -374.915
where: short stacking energy: -148.625
Base-Backbone interact. energy: -0.002
local terms energy: -132.567578
where:
bonds (distance) C4'-P energy: -22.636
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -47.883
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 131
Temperature: 1.092857
Total energy: -487.867224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.867224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.144089 (E_RNA)
where:
Base-Base interactions energy: -354.066
where: short stacking energy: -132.519
Base-Backbone interact. energy: -0.531
local terms energy: -135.547602
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -16.913
tors. eta vs tors. theta energy: -39.934
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: 5, replica: 6
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -395.496760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.010041 (E_RNA)
where:
Base-Base interactions energy: -290.437
where: short stacking energy: -98.005
Base-Backbone interact. energy: -0.038
local terms energy: -108.535589
where:
bonds (distance) C4'-P energy: -23.194
bonds (distance) P-C4' energy: -16.883
flat angles C4'-P-C4' energy: -22.631
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -28.119
Dist. restrs. and SS energy: 3.513 (S_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: 131
Temperature: 1.221429
Total energy: -408.998132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.998132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.492042 (E_RNA)
where:
Base-Base interactions energy: -297.711
where: short stacking energy: -105.073
Base-Backbone interact. energy: -0.622
local terms energy: -117.158426
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -23.696
flat angles C4'-P-C4' energy: -19.837
flat angles P-C4'-P energy: -19.067
tors. eta vs tors. theta energy: -28.508
Dist. restrs. and SS energy: 6.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 131
Temperature: 1.285714
Total energy: -350.561556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.561556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.109638 (E_RNA)
where:
Base-Base interactions energy: -252.212
where: short stacking energy: -90.018
Base-Backbone interact. energy: -0.611
local terms energy: -115.192627
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -24.722
flat angles P-C4'-P energy: -6.212
tors. eta vs tors. theta energy: -26.694
Dist. restrs. and SS energy: 14.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -306.004786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.004786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.271396 (E_RNA)
where:
Base-Base interactions energy: -228.611
where: short stacking energy: -69.631
Base-Backbone interact. energy: -0.823
local terms energy: -88.837884
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -14.769
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: -18.161
Dist. restrs. and SS energy: 12.267 (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: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -529.346635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.346635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.517763 (E_RNA)
where:
Base-Base interactions energy: -376.136
where: short stacking energy: -143.621
Base-Backbone interact. energy: -0.001
local terms energy: -153.380873
where:
bonds (distance) C4'-P energy: -23.641
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -534.351427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.351427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.774995 (E_RNA)
where:
Base-Base interactions energy: -379.823
where: short stacking energy: -146.682
Base-Backbone interact. energy: -0.122
local terms energy: -154.829947
where:
bonds (distance) C4'-P energy: -30.929
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -46.724
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: 132
Temperature: 1.028571
Total energy: -507.682406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.682406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.170505 (E_RNA)
where:
Base-Base interactions energy: -368.546
where: short stacking energy: -142.399
Base-Backbone interact. energy: -0.005
local terms energy: -139.619554
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -18.345
tors. eta vs tors. theta energy: -46.280
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -462.399318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.399318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.061006 (E_RNA)
where:
Base-Base interactions energy: -352.877
where: short stacking energy: -128.786
Base-Backbone interact. energy: -0.378
local terms energy: -118.805192
where:
bonds (distance) C4'-P energy: -19.746
bonds (distance) P-C4' energy: -21.461
flat angles C4'-P-C4' energy: -22.356
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -39.679
Dist. restrs. and SS energy: 9.662 (S_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: 132
Temperature: 1.157143
Total energy: -413.401734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.401734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.087863 (E_RNA)
where:
Base-Base interactions energy: -291.615
where: short stacking energy: -103.741
Base-Backbone interact. energy: -0.201
local terms energy: -130.271348
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -20.232
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -34.362
Dist. restrs. and SS energy: 8.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -392.747465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.747465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.345299 (E_RNA)
where:
Base-Base interactions energy: -288.762
where: short stacking energy: -102.201
Base-Backbone interact. energy: -0.050
local terms energy: -108.533208
where:
bonds (distance) C4'-P energy: -21.668
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -15.631
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -25.456
Dist. restrs. and SS energy: 4.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -374.654681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.654681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.197999 (E_RNA)
where:
Base-Base interactions energy: -280.728
where: short stacking energy: -96.366
Base-Backbone interact. energy: -0.547
local terms energy: -104.467125
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -19.579
flat angles P-C4'-P energy: -6.764
tors. eta vs tors. theta energy: -32.628
Dist. restrs. and SS energy: 8.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -311.624519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.624519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.397992 (E_RNA)
where:
Base-Base interactions energy: -236.596
where: short stacking energy: -89.831
Base-Backbone interact. energy: -1.407
local terms energy: -89.395656
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -22.307
flat angles C4'-P-C4' energy: -13.524
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -24.359
Dist. restrs. and SS energy: 15.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -526.639029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.639029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.807027 (E_RNA)
where:
Base-Base interactions energy: -376.715
where: short stacking energy: -141.004
Base-Backbone interact. energy: -0.001
local terms energy: -150.090634
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -19.070
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -46.724
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: 133
Temperature: 0.964286
Total energy: -537.114200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.114200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.324135 (E_RNA)
where:
Base-Base interactions energy: -378.970
where: short stacking energy: -144.375
Base-Backbone interact. energy: -0.000
local terms energy: -158.353407
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -26.668
tors. eta vs tors. theta energy: -47.811
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -514.626695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.626695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.014013 (E_RNA)
where:
Base-Base interactions energy: -370.504
where: short stacking energy: -141.937
Base-Backbone interact. energy: -0.149
local terms energy: -144.360230
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -47.229
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: 4, replica: 2
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -469.567507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.567507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.668693 (E_RNA)
where:
Base-Base interactions energy: -352.100
where: short stacking energy: -132.500
Base-Backbone interact. energy: 2.040
local terms energy: -123.608749
where:
bonds (distance) C4'-P energy: -20.550
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -18.107
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -38.381
Dist. restrs. and SS energy: 4.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -408.101398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.101398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.226945 (E_RNA)
where:
Base-Base interactions energy: -284.725
where: short stacking energy: -104.140
Base-Backbone interact. energy: -0.176
local terms energy: -129.325377
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -32.890
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: 6, replica: 3
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -380.455714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.177036 (E_RNA)
where:
Base-Base interactions energy: -289.045
where: short stacking energy: -103.888
Base-Backbone interact. energy: -0.396
local terms energy: -102.736070
where:
bonds (distance) C4'-P energy: -7.232
bonds (distance) P-C4' energy: -21.974
flat angles C4'-P-C4' energy: -24.109
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -30.581
Dist. restrs. and SS energy: 11.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -369.660846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.660846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.281165 (E_RNA)
where:
Base-Base interactions energy: -267.798
where: short stacking energy: -95.991
Base-Backbone interact. energy: -0.662
local terms energy: -107.821604
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -17.869
flat angles P-C4'-P energy: -20.758
tors. eta vs tors. theta energy: -31.552
Dist. restrs. and SS energy: 6.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -256.880042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.880042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.062728 (E_RNA)
where:
Base-Base interactions energy: -197.830
where: short stacking energy: -62.337
Base-Backbone interact. energy: -2.177
local terms energy: -81.055870
where:
bonds (distance) C4'-P energy: -12.751
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -13.857
flat angles P-C4'-P energy: -18.505
tors. eta vs tors. theta energy: -13.415
Dist. restrs. and SS energy: 24.183 (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: 5
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -532.869102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.869102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.141368 (E_RNA)
where:
Base-Base interactions energy: -382.577
where: short stacking energy: -146.583
Base-Backbone interact. energy: -0.001
local terms energy: -150.562789
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -47.270
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: 7
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -515.401104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.401104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.705275 (E_RNA)
where:
Base-Base interactions energy: -368.715
where: short stacking energy: -133.228
Base-Backbone interact. energy: -0.005
local terms energy: -146.985906
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -24.130
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -45.865
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: 4
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -516.406638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.406638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.716511 (E_RNA)
where:
Base-Base interactions energy: -373.723
where: short stacking energy: -140.473
Base-Backbone interact. energy: -0.003
local terms energy: -142.990646
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -45.132
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -476.096601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.096601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.590681 (E_RNA)
where:
Base-Base interactions energy: -345.160
where: short stacking energy: -128.926
Base-Backbone interact. energy: -0.427
local terms energy: -131.003277
where:
bonds (distance) C4'-P energy: -24.105
bonds (distance) P-C4' energy: -21.503
flat angles C4'-P-C4' energy: -20.680
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -41.764
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -405.433755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.433755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.879484 (E_RNA)
where:
Base-Base interactions energy: -296.372
where: short stacking energy: -115.297
Base-Backbone interact. energy: 0.119
local terms energy: -112.626358
where:
bonds (distance) C4'-P energy: -22.987
bonds (distance) P-C4' energy: -14.488
flat angles C4'-P-C4' energy: -28.104
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -31.018
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -381.788869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.788869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.282261 (E_RNA)
where:
Base-Base interactions energy: -272.927
where: short stacking energy: -108.413
Base-Backbone interact. energy: -0.122
local terms energy: -120.236214
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -14.543
tors. eta vs tors. theta energy: -30.797
Dist. restrs. and SS energy: 11.493 (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: 6
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -381.208462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.208462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.053399 (E_RNA)
where:
Base-Base interactions energy: -278.051
where: short stacking energy: -100.675
Base-Backbone interact. energy: 0.482
local terms energy: -108.484176
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -20.217
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -30.199
Dist. restrs. and SS energy: 4.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -243.749265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.749265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.018359 (E_RNA)
where:
Base-Base interactions energy: -184.928
where: short stacking energy: -67.492
Base-Backbone interact. energy: -0.873
local terms energy: -75.217427
where:
bonds (distance) C4'-P energy: -18.088
bonds (distance) P-C4' energy: -14.796
flat angles C4'-P-C4' energy: -20.923
flat angles P-C4'-P energy: -4.381
tors. eta vs tors. theta energy: -17.030
Dist. restrs. and SS energy: 17.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -535.322735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.322735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.607417 (E_RNA)
where:
Base-Base interactions energy: -382.128
where: short stacking energy: -151.203
Base-Backbone interact. energy: -0.010
local terms energy: -153.469682
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -48.747
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -521.447531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.447531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.659978 (E_RNA)
where:
Base-Base interactions energy: -384.873
where: short stacking energy: -150.365
Base-Backbone interact. energy: -0.003
local terms energy: -136.784649
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -20.757
flat angles C4'-P-C4' energy: -28.540
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -46.420
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: 4
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -505.275834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.275834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.544333 (E_RNA)
where:
Base-Base interactions energy: -364.438
where: short stacking energy: -133.476
Base-Backbone interact. energy: -0.006
local terms energy: -141.100718
where:
bonds (distance) C4'-P energy: -20.865
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -25.826
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -44.167
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: 1
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -409.105952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.105952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.303268 (E_RNA)
where:
Base-Base interactions energy: -290.813
where: short stacking energy: -111.251
Base-Backbone interact. energy: -0.048
local terms energy: -123.442295
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -19.717
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -31.617
Dist. restrs. and SS energy: 5.197 (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: 2
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -459.005346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.005346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.674972 (E_RNA)
where:
Base-Base interactions energy: -325.739
where: short stacking energy: -122.324
Base-Backbone interact. energy: -0.478
local terms energy: -135.458220
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -25.652
flat angles C4'-P-C4' energy: -23.489
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -38.283
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -387.891955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.891955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.972709 (E_RNA)
where:
Base-Base interactions energy: -280.221
where: short stacking energy: -98.951
Base-Backbone interact. energy: -0.166
local terms energy: -111.585234
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -23.806
flat angles C4'-P-C4' energy: -21.103
flat angles P-C4'-P energy: -12.122
tors. eta vs tors. theta energy: -31.828
Dist. restrs. and SS energy: 4.081 (S_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: 135
Temperature: 1.285714
Total energy: -366.463451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.463451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.405345 (E_RNA)
where:
Base-Base interactions energy: -270.015
where: short stacking energy: -111.711
Base-Backbone interact. energy: -0.238
local terms energy: -106.152789
where:
bonds (distance) C4'-P energy: -15.810
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -23.980
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -29.532
Dist. restrs. and SS energy: 9.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -300.296783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.296783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.039543 (E_RNA)
where:
Base-Base interactions energy: -217.568
where: short stacking energy: -88.148
Base-Backbone interact. energy: -0.515
local terms energy: -100.093169
where:
bonds (distance) C4'-P energy: -23.810
bonds (distance) P-C4' energy: -18.904
flat angles C4'-P-C4' energy: -18.860
flat angles P-C4'-P energy: -15.040
tors. eta vs tors. theta energy: -23.480
Dist. restrs. and SS energy: 17.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -540.947050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.947050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.070856 (E_RNA)
where:
Base-Base interactions energy: -385.262
where: short stacking energy: -145.436
Base-Backbone interact. energy: -0.001
local terms energy: -155.808168
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -49.762
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -516.221510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.221510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.519404 (E_RNA)
where:
Base-Base interactions energy: -373.332
where: short stacking energy: -141.379
Base-Backbone interact. energy: -0.006
local terms energy: -143.181243
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -46.715
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -502.205880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.205880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.355242 (E_RNA)
where:
Base-Base interactions energy: -360.096
where: short stacking energy: -130.896
Base-Backbone interact. energy: -0.005
local terms energy: -142.317720
where:
bonds (distance) C4'-P energy: -21.318
bonds (distance) P-C4' energy: -26.457
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -20.062
tors. eta vs tors. theta energy: -44.033
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -400.491930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.491930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.139055 (E_RNA)
where:
Base-Base interactions energy: -285.593
where: short stacking energy: -99.423
Base-Backbone interact. energy: -0.130
local terms energy: -118.416331
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -26.656
flat angles P-C4'-P energy: -16.284
tors. eta vs tors. theta energy: -27.596
Dist. restrs. and SS energy: 3.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -411.124300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.124300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.308824 (E_RNA)
where:
Base-Base interactions energy: -292.529
where: short stacking energy: -97.840
Base-Backbone interact. energy: -0.191
local terms energy: -120.904748
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -23.230
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -33.462
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -442.014707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.014707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.549733 (E_RNA)
where:
Base-Base interactions energy: -339.546
where: short stacking energy: -123.227
Base-Backbone interact. energy: -0.709
local terms energy: -103.294666
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -17.188
flat angles C4'-P-C4' energy: -22.778
flat angles P-C4'-P energy: -10.886
tors. eta vs tors. theta energy: -37.971
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -342.693340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.693340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.038944 (E_RNA)
where:
Base-Base interactions energy: -253.283
where: short stacking energy: -91.591
Base-Backbone interact. energy: -0.644
local terms energy: -101.856272
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -21.142
flat angles C4'-P-C4' energy: -21.073
flat angles P-C4'-P energy: -17.402
tors. eta vs tors. theta energy: -24.884
Dist. restrs. and SS energy: 11.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -360.410511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.410511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.117932 (E_RNA)
where:
Base-Base interactions energy: -264.663
where: short stacking energy: -99.770
Base-Backbone interact. energy: -0.292
local terms energy: -105.845160
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -20.861
flat angles C4'-P-C4' energy: -23.408
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -29.003
Dist. restrs. and SS energy: 9.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -535.134776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.134776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.259368 (E_RNA)
where:
Base-Base interactions energy: -381.582
where: short stacking energy: -142.567
Base-Backbone interact. energy: -0.000
local terms energy: -153.676667
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -45.685
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -522.524339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.958554 (E_RNA)
where:
Base-Base interactions energy: -376.316
where: short stacking energy: -143.785
Base-Backbone interact. energy: -0.003
local terms energy: -146.901761
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -45.097
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 137
Temperature: 1.028571
Total energy: -503.843527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.843527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.064304 (E_RNA)
where:
Base-Base interactions energy: -366.889
where: short stacking energy: -139.922
Base-Backbone interact. energy: -0.003
local terms energy: -137.172000
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -25.311
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -44.537
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -423.765272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.765272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.236658 (E_RNA)
where:
Base-Base interactions energy: -291.677
where: short stacking energy: -105.859
Base-Backbone interact. energy: -0.085
local terms energy: -136.474540
where:
bonds (distance) C4'-P energy: -24.029
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -35.006
Dist. restrs. and SS energy: 4.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -377.492005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.492005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.276077 (E_RNA)
where:
Base-Base interactions energy: -272.518
where: short stacking energy: -100.158
Base-Backbone interact. energy: -1.180
local terms energy: -113.578190
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -21.173
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -25.852
Dist. restrs. and SS energy: 9.784 (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: 2
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -430.700106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.700106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.205719 (E_RNA)
where:
Base-Base interactions energy: -318.094
where: short stacking energy: -113.175
Base-Backbone interact. energy: -0.290
local terms energy: -117.821831
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -23.441
flat angles C4'-P-C4' energy: -19.495
flat angles P-C4'-P energy: -14.557
tors. eta vs tors. theta energy: -39.064
Dist. restrs. and SS energy: 5.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -368.377648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.377648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.724139 (E_RNA)
where:
Base-Base interactions energy: -266.448
where: short stacking energy: -103.515
Base-Backbone interact. energy: -0.332
local terms energy: -113.097049
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -27.777
Dist. restrs. and SS energy: 9.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -378.262542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.262542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.342702 (E_RNA)
where:
Base-Base interactions energy: -277.985
where: short stacking energy: -99.921
Base-Backbone interact. energy: 0.147
local terms energy: -107.914953
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -8.757
tors. eta vs tors. theta energy: -33.995
Dist. restrs. and SS energy: 6.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -528.704822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.704822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.939459 (E_RNA)
where:
Base-Base interactions energy: -368.565
where: short stacking energy: -140.110
Base-Backbone interact. energy: -0.001
local terms energy: -160.373601
where:
bonds (distance) C4'-P energy: -30.808
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -25.368
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -518.117355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.117355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.378323 (E_RNA)
where:
Base-Base interactions energy: -373.000
where: short stacking energy: -140.300
Base-Backbone interact. energy: -0.003
local terms energy: -145.892373
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -21.564
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -43.533
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -510.778643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.778643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.023642 (E_RNA)
where:
Base-Base interactions energy: -372.063
where: short stacking energy: -135.912
Base-Backbone interact. energy: -0.001
local terms energy: -138.959539
where:
bonds (distance) C4'-P energy: -17.333
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -45.820
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: 6
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -422.774189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.774189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.855852 (E_RNA)
where:
Base-Base interactions energy: -300.140
where: short stacking energy: -118.824
Base-Backbone interact. energy: 0.005
local terms energy: -126.720932
where:
bonds (distance) C4'-P energy: -31.160
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -34.330
Dist. restrs. and SS energy: 4.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -455.432174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.432174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.904734 (E_RNA)
where:
Base-Base interactions energy: -335.321
where: short stacking energy: -119.464
Base-Backbone interact. energy: -0.158
local terms energy: -120.425728
where:
bonds (distance) C4'-P energy: -15.461
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -23.118
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -40.771
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -375.075452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.075452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.844313 (E_RNA)
where:
Base-Base interactions energy: -264.897
where: short stacking energy: -107.616
Base-Backbone interact. energy: 1.480
local terms energy: -119.427622
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -26.855
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -25.879
Dist. restrs. and SS energy: 7.769 (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: 138
Temperature: 1.285714
Total energy: -377.832527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.832527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.621697 (E_RNA)
where:
Base-Base interactions energy: -279.719
where: short stacking energy: -99.450
Base-Backbone interact. energy: -0.070
local terms energy: -103.832787
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -22.782
flat angles C4'-P-C4' energy: -23.506
flat angles P-C4'-P energy: -12.749
tors. eta vs tors. theta energy: -25.026
Dist. restrs. and SS energy: 5.789 (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: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -344.955815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.955815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.195963 (E_RNA)
where:
Base-Base interactions energy: -239.278
where: short stacking energy: -81.587
Base-Backbone interact. energy: -0.657
local terms energy: -115.736957
where:
bonds (distance) C4'-P energy: -21.242
bonds (distance) P-C4' energy: -24.075
flat angles C4'-P-C4' energy: -23.054
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -30.333
Dist. restrs. and SS energy: 8.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -527.717946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.717946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.987837 (E_RNA)
where:
Base-Base interactions energy: -382.213
where: short stacking energy: -144.998
Base-Backbone interact. energy: -0.003
local terms energy: -145.771552
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -28.199
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -45.437
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: 7
=====================================
Write number: 139
Temperature: 0.964286
Total energy: -520.932261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.932261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.376304 (E_RNA)
where:
Base-Base interactions energy: -368.692
where: short stacking energy: -139.530
Base-Backbone interact. energy: -0.000
local terms energy: -152.684307
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -30.623
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -47.026
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -507.974835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.895450 (E_RNA)
where:
Base-Base interactions energy: -367.537
where: short stacking energy: -137.896
Base-Backbone interact. energy: -0.002
local terms energy: -141.556433
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -23.840
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -46.729
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -464.189960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.189960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.877922 (E_RNA)
where:
Base-Base interactions energy: -336.596
where: short stacking energy: -117.906
Base-Backbone interact. energy: -0.415
local terms energy: -127.866776
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -14.347
flat angles C4'-P-C4' energy: -24.357
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -40.509
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -415.067763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.067763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.149249 (E_RNA)
where:
Base-Base interactions energy: -303.682
where: short stacking energy: -109.957
Base-Backbone interact. energy: 2.020
local terms energy: -118.487811
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -21.120
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -32.691
Dist. restrs. and SS energy: 5.081 (S_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: 139
Temperature: 1.221429
Total energy: -385.823216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.823216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.240916 (E_RNA)
where:
Base-Base interactions energy: -279.966
where: short stacking energy: -95.981
Base-Backbone interact. energy: -0.277
local terms energy: -108.998235
where:
bonds (distance) C4'-P energy: -22.239
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -20.861
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -33.139
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: 7, replica: 3
=====================================
Write number: 139
Temperature: 1.285714
Total energy: -369.859211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.859211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.323322 (E_RNA)
where:
Base-Base interactions energy: -270.838
where: short stacking energy: -98.046
Base-Backbone interact. energy: -0.459
local terms energy: -107.455782
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -23.368
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -25.445
Dist. restrs. and SS energy: 8.464 (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: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -309.572446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.572446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.916632 (E_RNA)
where:
Base-Base interactions energy: -217.547
where: short stacking energy: -79.817
Base-Backbone interact. energy: -0.750
local terms energy: -114.330121
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -20.954
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -25.929
Dist. restrs. and SS energy: 20.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -518.514372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.514372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.013385 (E_RNA)
where:
Base-Base interactions energy: -379.813
where: short stacking energy: -148.175
Base-Backbone interact. energy: -0.001
local terms energy: -139.199844
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -17.904
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: -47.990
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: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -527.180726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.180726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.547042 (E_RNA)
where:
Base-Base interactions energy: -367.536
where: short stacking energy: -140.608
Base-Backbone interact. energy: -0.001
local terms energy: -160.009948
where:
bonds (distance) C4'-P energy: -30.402
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -46.147
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: 4
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -509.583609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.583609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.077339 (E_RNA)
where:
Base-Base interactions energy: -365.394
where: short stacking energy: -137.225
Base-Backbone interact. energy: -0.010
local terms energy: -144.673493
where:
bonds (distance) C4'-P energy: -27.040
bonds (distance) P-C4' energy: -17.157
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -47.171
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 140
Temperature: 1.092857
Total energy: -463.895566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.895566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.639419 (E_RNA)
where:
Base-Base interactions energy: -332.437
where: short stacking energy: -119.143
Base-Backbone interact. energy: -0.438
local terms energy: -132.763804
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -20.740
flat angles C4'-P-C4' energy: -27.733
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -40.337
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -430.138052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.959905 (E_RNA)
where:
Base-Base interactions energy: -303.868
where: short stacking energy: -115.381
Base-Backbone interact. energy: -0.055
local terms energy: -130.037403
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -24.393
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -30.472
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -362.855765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.855765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.792057 (E_RNA)
where:
Base-Base interactions energy: -251.906
where: short stacking energy: -104.216
Base-Backbone interact. energy: -0.455
local terms energy: -118.431362
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -22.077
flat angles C4'-P-C4' energy: -22.245
flat angles P-C4'-P energy: -17.481
tors. eta vs tors. theta energy: -31.692
Dist. restrs. and SS energy: 7.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -360.560173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.560173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.101991 (E_RNA)
where:
Base-Base interactions energy: -268.447
where: short stacking energy: -90.110
Base-Backbone interact. energy: -0.688
local terms energy: -101.967058
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -17.504
flat angles C4'-P-C4' energy: -24.282
flat angles P-C4'-P energy: -10.447
tors. eta vs tors. theta energy: -25.009
Dist. restrs. and SS energy: 10.542 (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: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -325.873094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.873094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.944499 (E_RNA)
where:
Base-Base interactions energy: -235.198
where: short stacking energy: -86.328
Base-Backbone interact. energy: -0.798
local terms energy: -101.643524
where:
bonds (distance) C4'-P energy: -17.511
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -19.963
flat angles P-C4'-P energy: -14.533
tors. eta vs tors. theta energy: -22.902
Dist. restrs. and SS energy: 11.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -527.055247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.055247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.333852 (E_RNA)
where:
Base-Base interactions energy: -383.513
where: short stacking energy: -148.528
Base-Backbone interact. energy: -0.001
local terms energy: -143.819445
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -26.545
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -46.546
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: 141
Temperature: 0.964286
Total energy: -515.496802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.496802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.746722 (E_RNA)
where:
Base-Base interactions energy: -378.214
where: short stacking energy: -141.210
Base-Backbone interact. energy: -0.042
local terms energy: -137.490308
where:
bonds (distance) C4'-P energy: -19.936
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -28.053
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -511.626073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.626073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.262433 (E_RNA)
where:
Base-Base interactions energy: -377.876
where: short stacking energy: -145.434
Base-Backbone interact. energy: -0.002
local terms energy: -134.385203
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -19.524
flat angles C4'-P-C4' energy: -28.952
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -46.554
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -430.744434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.744434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.951896 (E_RNA)
where:
Base-Base interactions energy: -319.920
where: short stacking energy: -112.533
Base-Backbone interact. energy: -0.136
local terms energy: -114.023120
where:
bonds (distance) C4'-P energy: -14.178
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -24.834
flat angles P-C4'-P energy: -14.110
tors. eta vs tors. theta energy: -34.644
Dist. restrs. and SS energy: 3.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -461.514786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.514786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.433358 (E_RNA)
where:
Base-Base interactions energy: -343.509
where: short stacking energy: -128.764
Base-Backbone interact. energy: -0.411
local terms energy: -118.513659
where:
bonds (distance) C4'-P energy: -13.548
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -16.165
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -41.685
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -378.197443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.197443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.181444 (E_RNA)
where:
Base-Base interactions energy: -272.183
where: short stacking energy: -98.161
Base-Backbone interact. energy: 0.517
local terms energy: -116.515200
where:
bonds (distance) C4'-P energy: -25.644
bonds (distance) P-C4' energy: -22.814
flat angles C4'-P-C4' energy: -23.912
flat angles P-C4'-P energy: -11.050
tors. eta vs tors. theta energy: -33.094
Dist. restrs. and SS energy: 9.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -365.566943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.566943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.026601 (E_RNA)
where:
Base-Base interactions energy: -250.618
where: short stacking energy: -89.697
Base-Backbone interact. energy: -1.659
local terms energy: -124.749797
where:
bonds (distance) C4'-P energy: -19.751
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -15.023
tors. eta vs tors. theta energy: -35.748
Dist. restrs. and SS energy: 11.460 (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: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -301.511283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.511283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.794319 (E_RNA)
where:
Base-Base interactions energy: -229.593
where: short stacking energy: -83.004
Base-Backbone interact. energy: 1.069
local terms energy: -90.270145
where:
bonds (distance) C4'-P energy: -18.049
bonds (distance) P-C4' energy: -15.656
flat angles C4'-P-C4' energy: -21.489
flat angles P-C4'-P energy: -13.651
tors. eta vs tors. theta energy: -21.426
Dist. restrs. and SS energy: 17.283 (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: 7
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -514.655000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.655000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.046140 (E_RNA)
where:
Base-Base interactions energy: -370.324
where: short stacking energy: -138.674
Base-Backbone interact. energy: -0.002
local terms energy: -144.720071
where:
bonds (distance) C4'-P energy: -18.680
bonds (distance) P-C4' energy: -30.882
flat angles C4'-P-C4' energy: -24.381
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -46.668
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 142
Temperature: 0.964286
Total energy: -521.528547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.528547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.851757 (E_RNA)
where:
Base-Base interactions energy: -368.862
where: short stacking energy: -138.995
Base-Backbone interact. energy: -0.000
local terms energy: -152.989262
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -508.702448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.702448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.971540 (E_RNA)
where:
Base-Base interactions energy: -362.403
where: short stacking energy: -129.482
Base-Backbone interact. energy: -0.001
local terms energy: -146.568222
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -45.767
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 142
Temperature: 1.092857
Total energy: -439.521215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.521215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.382500 (E_RNA)
where:
Base-Base interactions energy: -321.386
where: short stacking energy: -121.420
Base-Backbone interact. energy: 1.412
local terms energy: -123.547928
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -23.219
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -33.665
Dist. restrs. and SS energy: 3.861 (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: 2
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -479.842419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.842419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.210914 (E_RNA)
where:
Base-Base interactions energy: -339.630
where: short stacking energy: -123.423
Base-Backbone interact. energy: -0.653
local terms energy: -139.928067
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -23.694
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -39.385
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -376.042830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.042830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.050582 (E_RNA)
where:
Base-Base interactions energy: -274.923
where: short stacking energy: -105.898
Base-Backbone interact. energy: 2.203
local terms energy: -114.330243
where:
bonds (distance) C4'-P energy: -20.732
bonds (distance) P-C4' energy: -21.681
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -34.003
Dist. restrs. and SS energy: 11.008 (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: 1
=====================================
Write number: 142
Temperature: 1.285714
Total energy: -357.279545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.279545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.778183 (E_RNA)
where:
Base-Base interactions energy: -254.775
where: short stacking energy: -95.211
Base-Backbone interact. energy: -0.192
local terms energy: -112.811386
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -24.496
flat angles C4'-P-C4' energy: -19.246
flat angles P-C4'-P energy: -13.918
tors. eta vs tors. theta energy: -28.554
Dist. restrs. and SS energy: 10.499 (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: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -279.654291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.654291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.300491 (E_RNA)
where:
Base-Base interactions energy: -215.445
where: short stacking energy: -93.981
Base-Backbone interact. energy: -0.989
local terms energy: -88.866931
where:
bonds (distance) C4'-P energy: -8.397
bonds (distance) P-C4' energy: -21.681
flat angles C4'-P-C4' energy: -17.981
flat angles P-C4'-P energy: -11.531
tors. eta vs tors. theta energy: -29.277
Dist. restrs. and SS energy: 25.646 (S_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: 143
Temperature: 0.900000
Total energy: -520.653318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.653318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.096858 (E_RNA)
where:
Base-Base interactions energy: -371.650
where: short stacking energy: -144.445
Base-Backbone interact. energy: -0.007
local terms energy: -149.440228
where:
bonds (distance) C4'-P energy: -21.938
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -501.943410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.943410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.186617 (E_RNA)
where:
Base-Base interactions energy: -367.126
where: short stacking energy: -138.109
Base-Backbone interact. energy: -0.002
local terms energy: -135.059328
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -43.800
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -495.834513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.834513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.957795 (E_RNA)
where:
Base-Base interactions energy: -357.633
where: short stacking energy: -136.600
Base-Backbone interact. energy: -0.575
local terms energy: -137.749824
where:
bonds (distance) C4'-P energy: -19.060
bonds (distance) P-C4' energy: -24.222
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -46.639
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: 2
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -468.889330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.889330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.470808 (E_RNA)
where:
Base-Base interactions energy: -342.825
where: short stacking energy: -116.545
Base-Backbone interact. energy: -0.261
local terms energy: -126.383954
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -22.584
flat angles C4'-P-C4' energy: -23.104
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -40.262
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -402.873086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.873086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.259949 (E_RNA)
where:
Base-Base interactions energy: -298.234
where: short stacking energy: -111.997
Base-Backbone interact. energy: 0.929
local terms energy: -114.332800
where:
bonds (distance) C4'-P energy: -19.653
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -21.676
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -31.675
Dist. restrs. and SS energy: 8.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -381.604610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.604610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.024470 (E_RNA)
where:
Base-Base interactions energy: -283.571
where: short stacking energy: -104.840
Base-Backbone interact. energy: -0.308
local terms energy: -113.145914
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -21.681
flat angles C4'-P-C4' energy: -24.809
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -29.958
Dist. restrs. and SS energy: 15.420 (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: 3
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -358.873127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.873127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.480643 (E_RNA)
where:
Base-Base interactions energy: -271.846
where: short stacking energy: -95.554
Base-Backbone interact. energy: 4.047
local terms energy: -101.680855
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -22.839
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -27.700
Dist. restrs. and SS energy: 10.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -251.177234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.177234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.632355 (E_RNA)
where:
Base-Base interactions energy: -181.658
where: short stacking energy: -64.882
Base-Backbone interact. energy: 1.224
local terms energy: -96.710662
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -21.702
flat angles C4'-P-C4' energy: -18.107
flat angles P-C4'-P energy: -15.627
tors. eta vs tors. theta energy: -18.777
Dist. restrs. and SS energy: 24.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -534.981134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.981134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.556698 (E_RNA)
where:
Base-Base interactions energy: -381.379
where: short stacking energy: -145.587
Base-Backbone interact. energy: -0.002
local terms energy: -154.175765
where:
bonds (distance) C4'-P energy: -27.032
bonds (distance) P-C4' energy: -25.817
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -518.403573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.403573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.687964 (E_RNA)
where:
Base-Base interactions energy: -370.010
where: short stacking energy: -137.760
Base-Backbone interact. energy: -0.001
local terms energy: -148.677210
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -28.317
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -41.352
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -505.692605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.431608 (E_RNA)
where:
Base-Base interactions energy: -357.985
where: short stacking energy: -138.909
Base-Backbone interact. energy: -0.074
local terms energy: -148.372710
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -26.603
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -45.278
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: 4, replica: 2
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -465.205254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.205254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.160360 (E_RNA)
where:
Base-Base interactions energy: -328.509
where: short stacking energy: -113.747
Base-Backbone interact. energy: -0.316
local terms energy: -137.335098
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -40.000
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -404.136349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.136349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.207733 (E_RNA)
where:
Base-Base interactions energy: -276.115
where: short stacking energy: -97.512
Base-Backbone interact. energy: 1.005
local terms energy: -131.096825
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -37.308
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -371.608113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.608113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.606830 (E_RNA)
where:
Base-Base interactions energy: -273.045
where: short stacking energy: -102.369
Base-Backbone interact. energy: 0.969
local terms energy: -109.530667
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -21.740
flat angles C4'-P-C4' energy: -15.646
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -31.475
Dist. restrs. and SS energy: 9.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -353.127404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.127404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.430490 (E_RNA)
where:
Base-Base interactions energy: -261.576
where: short stacking energy: -96.890
Base-Backbone interact. energy: 3.069
local terms energy: -106.923613
where:
bonds (distance) C4'-P energy: -24.251
bonds (distance) P-C4' energy: -17.167
flat angles C4'-P-C4' energy: -24.995
flat angles P-C4'-P energy: -12.454
tors. eta vs tors. theta energy: -28.057
Dist. restrs. and SS energy: 12.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -307.734135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.734135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.373618 (E_RNA)
where:
Base-Base interactions energy: -230.061
where: short stacking energy: -90.144
Base-Backbone interact. energy: -0.607
local terms energy: -95.705193
where:
bonds (distance) C4'-P energy: -11.324
bonds (distance) P-C4' energy: -20.071
flat angles C4'-P-C4' energy: -20.970
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -26.120
Dist. restrs. and SS energy: 18.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -520.842660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.842660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.993750 (E_RNA)
where:
Base-Base interactions energy: -378.632
where: short stacking energy: -147.996
Base-Backbone interact. energy: -0.001
local terms energy: -142.361274
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -17.845
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -23.135
tors. eta vs tors. theta energy: -48.202
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -529.880694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.880694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.097444 (E_RNA)
where:
Base-Base interactions energy: -385.371
where: short stacking energy: -145.390
Base-Backbone interact. energy: -0.043
local terms energy: -144.684000
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -22.269
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -46.912
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: 4
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -506.924904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.924904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.527404 (E_RNA)
where:
Base-Base interactions energy: -367.944
where: short stacking energy: -139.190
Base-Backbone interact. energy: -0.000
local terms energy: -139.583297
where:
bonds (distance) C4'-P energy: -19.365
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -26.479
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -45.975
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: 2
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -459.456412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.456412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.881892 (E_RNA)
where:
Base-Base interactions energy: -327.415
where: short stacking energy: -115.290
Base-Backbone interact. energy: -0.271
local terms energy: -133.195386
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -21.332
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -43.013
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -404.558811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.558811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.022944 (E_RNA)
where:
Base-Base interactions energy: -300.173
where: short stacking energy: -110.403
Base-Backbone interact. energy: -0.146
local terms energy: -112.703706
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: -31.609
Dist. restrs. and SS energy: 8.464 (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: 3
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -362.082815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.082815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.263688 (E_RNA)
where:
Base-Base interactions energy: -259.134
where: short stacking energy: -100.119
Base-Backbone interact. energy: -0.694
local terms energy: -110.436272
where:
bonds (distance) C4'-P energy: -20.963
bonds (distance) P-C4' energy: -18.468
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -14.379
tors. eta vs tors. theta energy: -30.245
Dist. restrs. and SS energy: 8.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -376.316864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.316864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.698642 (E_RNA)
where:
Base-Base interactions energy: -268.513
where: short stacking energy: -93.147
Base-Backbone interact. energy: -0.006
local terms energy: -114.179033
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -19.996
flat angles P-C4'-P energy: -14.774
tors. eta vs tors. theta energy: -29.859
Dist. restrs. and SS energy: 6.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -293.104038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.104038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.233961 (E_RNA)
where:
Base-Base interactions energy: -214.481
where: short stacking energy: -74.892
Base-Backbone interact. energy: -0.474
local terms energy: -93.940746
where:
bonds (distance) C4'-P energy: -15.559
bonds (distance) P-C4' energy: -19.190
flat angles C4'-P-C4' energy: -14.095
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -25.464
Dist. restrs. and SS energy: 11.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.662 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -536.385884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.385884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.986540 (E_RNA)
where:
Base-Base interactions energy: -388.693
where: short stacking energy: -144.221
Base-Backbone interact. energy: -0.000
local terms energy: -148.293233
where:
bonds (distance) C4'-P energy: -23.140
bonds (distance) P-C4' energy: -25.040
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -46.942
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: 146
Temperature: 0.964286
Total energy: -519.722403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.029925 (E_RNA)
where:
Base-Base interactions energy: -364.214
where: short stacking energy: -132.375
Base-Backbone interact. energy: -0.000
local terms energy: -155.815879
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -45.040
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -512.360213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.360213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.587623 (E_RNA)
where:
Base-Base interactions energy: -374.230
where: short stacking energy: -140.985
Base-Backbone interact. energy: -0.001
local terms energy: -138.356519
where:
bonds (distance) C4'-P energy: -22.508
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -46.090
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -468.246826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.246826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.620893 (E_RNA)
where:
Base-Base interactions energy: -333.945
where: short stacking energy: -125.435
Base-Backbone interact. energy: -0.224
local terms energy: -135.452370
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -22.930
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -41.978
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -408.351944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.351944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.655477 (E_RNA)
where:
Base-Base interactions energy: -290.444
where: short stacking energy: -111.607
Base-Backbone interact. energy: -0.238
local terms energy: -122.973445
where:
bonds (distance) C4'-P energy: -18.784
bonds (distance) P-C4' energy: -22.664
flat angles C4'-P-C4' energy: -27.714
flat angles P-C4'-P energy: -17.382
tors. eta vs tors. theta energy: -36.429
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -360.997565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.997565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.754340 (E_RNA)
where:
Base-Base interactions energy: -271.888
where: short stacking energy: -100.301
Base-Backbone interact. energy: -0.224
local terms energy: -96.641990
where:
bonds (distance) C4'-P energy: -19.239
bonds (distance) P-C4' energy: -23.252
flat angles C4'-P-C4' energy: -16.918
flat angles P-C4'-P energy: -8.487
tors. eta vs tors. theta energy: -28.746
Dist. restrs. and SS energy: 7.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -401.194035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.194035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.173437 (E_RNA)
where:
Base-Base interactions energy: -294.424
where: short stacking energy: -112.009
Base-Backbone interact. energy: 1.371
local terms energy: -112.120598
where:
bonds (distance) C4'-P energy: -19.963
bonds (distance) P-C4' energy: -18.912
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -29.963
Dist. restrs. and SS energy: 3.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -308.943623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.943623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.597029 (E_RNA)
where:
Base-Base interactions energy: -246.518
where: short stacking energy: -99.855
Base-Backbone interact. energy: -1.113
local terms energy: -79.149258
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -10.644
flat angles C4'-P-C4' energy: -20.756
flat angles P-C4'-P energy: -9.111
tors. eta vs tors. theta energy: -23.897
Dist. restrs. and SS energy: 14.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.183 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -527.103919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.103919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.296509 (E_RNA)
where:
Base-Base interactions energy: -366.976
where: short stacking energy: -140.225
Base-Backbone interact. energy: -0.002
local terms energy: -160.318929
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -46.298
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -521.251606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.251606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.323166 (E_RNA)
where:
Base-Base interactions energy: -374.401
where: short stacking energy: -142.566
Base-Backbone interact. energy: -0.001
local terms energy: -146.922070
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -46.591
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: 4
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -503.268752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.268752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.187286 (E_RNA)
where:
Base-Base interactions energy: -368.259
where: short stacking energy: -138.031
Base-Backbone interact. energy: -0.123
local terms energy: -135.805143
where:
bonds (distance) C4'-P energy: -22.635
bonds (distance) P-C4' energy: -16.887
flat angles C4'-P-C4' energy: -26.413
flat angles P-C4'-P energy: -25.582
tors. eta vs tors. theta energy: -44.288
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 147
Temperature: 1.092857
Total energy: -479.067129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.067129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.509492 (E_RNA)
where:
Base-Base interactions energy: -351.957
where: short stacking energy: -134.283
Base-Backbone interact. energy: -0.463
local terms energy: -128.089403
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -21.415
flat angles C4'-P-C4' energy: -20.556
flat angles P-C4'-P energy: -20.656
tors. eta vs tors. theta energy: -40.140
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: 5, replica: 6
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -415.061226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.061226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.514594 (E_RNA)
where:
Base-Base interactions energy: -296.332
where: short stacking energy: -107.185
Base-Backbone interact. energy: 0.390
local terms energy: -120.572802
where:
bonds (distance) C4'-P energy: -28.692
bonds (distance) P-C4' energy: -21.097
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -11.792
tors. eta vs tors. theta energy: -28.394
Dist. restrs. and SS energy: 1.453 (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: 1
=====================================
Write number: 147
Temperature: 1.221429
Total energy: -386.379768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.379768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.677935 (E_RNA)
where:
Base-Base interactions energy: -277.649
where: short stacking energy: -108.001
Base-Backbone interact. energy: -0.634
local terms energy: -114.394901
where:
bonds (distance) C4'-P energy: -18.636
bonds (distance) P-C4' energy: -18.084
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -14.984
tors. eta vs tors. theta energy: -32.967
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -349.677312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.677312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.912070 (E_RNA)
where:
Base-Base interactions energy: -268.614
where: short stacking energy: -86.710
Base-Backbone interact. energy: -0.609
local terms energy: -93.689700
where:
bonds (distance) C4'-P energy: -16.320
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -21.255
flat angles P-C4'-P energy: -11.928
tors. eta vs tors. theta energy: -25.063
Dist. restrs. and SS energy: 13.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -284.260250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.260250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.933303 (E_RNA)
where:
Base-Base interactions energy: -207.071
where: short stacking energy: -86.562
Base-Backbone interact. energy: -0.490
local terms energy: -94.372267
where:
bonds (distance) C4'-P energy: -8.145
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -18.716
flat angles P-C4'-P energy: -11.191
tors. eta vs tors. theta energy: -29.112
Dist. restrs. and SS energy: 17.673 (S_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: 148
Temperature: 0.900000
Total energy: -527.524177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.524177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.628487 (E_RNA)
where:
Base-Base interactions energy: -385.982
where: short stacking energy: -149.218
Base-Backbone interact. energy: -0.002
local terms energy: -141.644570
where:
bonds (distance) C4'-P energy: -27.396
bonds (distance) P-C4' energy: -24.970
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -15.426
tors. eta vs tors. theta energy: -46.766
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -511.284257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.284257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.519528 (E_RNA)
where:
Base-Base interactions energy: -366.732
where: short stacking energy: -137.527
Base-Backbone interact. energy: -0.003
local terms energy: -144.784628
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -25.418
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -15.149
tors. eta vs tors. theta energy: -46.574
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -507.915389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.915389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.576074 (E_RNA)
where:
Base-Base interactions energy: -368.003
where: short stacking energy: -140.027
Base-Backbone interact. energy: -0.003
local terms energy: -140.570429
where:
bonds (distance) C4'-P energy: -22.615
bonds (distance) P-C4' energy: -24.881
flat angles C4'-P-C4' energy: -27.605
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -44.800
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -478.154266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.154266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.598810 (E_RNA)
where:
Base-Base interactions energy: -345.561
where: short stacking energy: -125.112
Base-Backbone interact. energy: -0.607
local terms energy: -132.430876
where:
bonds (distance) C4'-P energy: -18.649
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -26.113
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -41.270
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -419.400404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.400404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.998170 (E_RNA)
where:
Base-Base interactions energy: -291.222
where: short stacking energy: -111.529
Base-Backbone interact. energy: 0.911
local terms energy: -132.686919
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -33.450
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 148
Temperature: 1.221429
Total energy: -400.227156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.227156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.881793 (E_RNA)
where:
Base-Base interactions energy: -284.460
where: short stacking energy: -93.039
Base-Backbone interact. energy: 0.712
local terms energy: -122.133853
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -19.173
flat angles C4'-P-C4' energy: -21.960
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -35.707
Dist. restrs. and SS energy: 5.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -366.727883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.727883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.445372 (E_RNA)
where:
Base-Base interactions energy: -269.553
where: short stacking energy: -97.230
Base-Backbone interact. energy: 5.211
local terms energy: -114.103518
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -23.151
flat angles P-C4'-P energy: -9.735
tors. eta vs tors. theta energy: -28.311
Dist. restrs. and SS energy: 11.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -264.235803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.235803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.939072 (E_RNA)
where:
Base-Base interactions energy: -190.557
where: short stacking energy: -72.700
Base-Backbone interact. energy: 5.859
local terms energy: -91.316442
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -2.858
tors. eta vs tors. theta energy: -19.186
Dist. restrs. and SS energy: 10.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -520.182046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.182046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.715280 (E_RNA)
where:
Base-Base interactions energy: -376.650
where: short stacking energy: -140.678
Base-Backbone interact. energy: -0.004
local terms energy: -144.061151
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -30.192
flat angles C4'-P-C4' energy: -25.417
flat angles P-C4'-P energy: -16.346
tors. eta vs tors. theta energy: -46.966
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -518.474423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.474423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.661642 (E_RNA)
where:
Base-Base interactions energy: -370.821
where: short stacking energy: -138.408
Base-Backbone interact. energy: -0.127
local terms energy: -147.713856
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -26.925
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -518.649628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.649628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.881296 (E_RNA)
where:
Base-Base interactions energy: -375.536
where: short stacking energy: -140.878
Base-Backbone interact. energy: -0.004
local terms energy: -143.340749
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -19.276
flat angles C4'-P-C4' energy: -27.814
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -46.337
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: 2
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -463.640957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.640957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.626468 (E_RNA)
where:
Base-Base interactions energy: -343.552
where: short stacking energy: -125.503
Base-Backbone interact. energy: -0.328
local terms energy: -120.745661
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -22.664
flat angles C4'-P-C4' energy: -26.248
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -40.168
Dist. restrs. and SS energy: 0.986 (S_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: 149
Temperature: 1.157143
Total energy: -434.718500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.718500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.936515 (E_RNA)
where:
Base-Base interactions energy: -303.818
where: short stacking energy: -110.534
Base-Backbone interact. energy: -0.031
local terms energy: -133.274032
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -29.940
flat angles C4'-P-C4' energy: -25.627
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -33.708
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -394.716231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.716231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.076855 (E_RNA)
where:
Base-Base interactions energy: -280.802
where: short stacking energy: -101.184
Base-Backbone interact. energy: -0.109
local terms energy: -119.165872
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -22.925
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -30.336
Dist. restrs. and SS energy: 5.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -358.058240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.058240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.864113 (E_RNA)
where:
Base-Base interactions energy: -255.308
where: short stacking energy: -89.006
Base-Backbone interact. energy: 0.772
local terms energy: -112.328878
where:
bonds (distance) C4'-P energy: -18.272
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -21.741
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -29.056
Dist. restrs. and SS energy: 8.806 (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: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -284.228088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.228088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.051591 (E_RNA)
where:
Base-Base interactions energy: -205.300
where: short stacking energy: -67.417
Base-Backbone interact. energy: -0.459
local terms energy: -95.292374
where:
bonds (distance) C4'-P energy: -20.668
bonds (distance) P-C4' energy: -20.425
flat angles C4'-P-C4' energy: -19.629
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -21.577
Dist. restrs. and SS energy: 16.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -524.977959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.977959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.415055 (E_RNA)
where:
Base-Base interactions energy: -372.422
where: short stacking energy: -141.168
Base-Backbone interact. energy: -0.166
local terms energy: -152.827672
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -30.405
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -46.500
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -514.426959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.426959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.707747 (E_RNA)
where:
Base-Base interactions energy: -373.059
where: short stacking energy: -135.649
Base-Backbone interact. energy: -0.004
local terms energy: -141.644992
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -512.224377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.224377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.498453 (E_RNA)
where:
Base-Base interactions energy: -376.386
where: short stacking energy: -145.268
Base-Backbone interact. energy: -0.001
local terms energy: -136.112168
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -19.871
flat angles C4'-P-C4' energy: -27.994
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -468.322767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.322767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.109393 (E_RNA)
where:
Base-Base interactions energy: -339.335
where: short stacking energy: -123.014
Base-Backbone interact. energy: -0.287
local terms energy: -129.487229
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -19.242
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -40.421
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -420.183780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.183780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.844599 (E_RNA)
where:
Base-Base interactions energy: -306.762
where: short stacking energy: -104.281
Base-Backbone interact. energy: 0.355
local terms energy: -119.244102
where:
bonds (distance) C4'-P energy: -16.286
bonds (distance) P-C4' energy: -21.931
flat angles C4'-P-C4' energy: -26.893
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -33.144
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -382.849394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.849394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.143174 (E_RNA)
where:
Base-Base interactions energy: -268.447
where: short stacking energy: -95.972
Base-Backbone interact. energy: -0.120
local terms energy: -121.576207
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -21.183
flat angles C4'-P-C4' energy: -25.000
flat angles P-C4'-P energy: -20.007
tors. eta vs tors. theta energy: -33.816
Dist. restrs. and SS energy: 7.294 (S_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: 150
Temperature: 1.285714
Total energy: -379.026815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.026815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.088934 (E_RNA)
where:
Base-Base interactions energy: -275.504
where: short stacking energy: -91.939
Base-Backbone interact. energy: -0.297
local terms energy: -109.287481
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -14.351
flat angles C4'-P-C4' energy: -24.408
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -26.388
Dist. restrs. and SS energy: 6.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -307.910894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.910894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.051951 (E_RNA)
where:
Base-Base interactions energy: -227.171
where: short stacking energy: -85.271
Base-Backbone interact. energy: -0.882
local terms energy: -91.693439
where:
bonds (distance) C4'-P energy: -12.134
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -23.883
flat angles P-C4'-P energy: -11.121
tors. eta vs tors. theta energy: -25.607
Dist. restrs. and SS energy: 11.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -526.332428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.332428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.695751 (E_RNA)
where:
Base-Base interactions energy: -377.279
where: short stacking energy: -151.778
Base-Backbone interact. energy: -0.002
local terms energy: -149.415299
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -509.925358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.925358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.343948 (E_RNA)
where:
Base-Base interactions energy: -367.326
where: short stacking energy: -140.829
Base-Backbone interact. energy: -0.123
local terms energy: -142.894667
where:
bonds (distance) C4'-P energy: -21.270
bonds (distance) P-C4' energy: -31.507
flat angles C4'-P-C4' energy: -25.301
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -44.328
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -502.236749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.236749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.887345 (E_RNA)
where:
Base-Base interactions energy: -361.310
where: short stacking energy: -131.148
Base-Backbone interact. energy: -0.000
local terms energy: -141.576785
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -22.875
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -44.819
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 151
Temperature: 1.092857
Total energy: -432.805251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.805251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.201406 (E_RNA)
where:
Base-Base interactions energy: -310.637
where: short stacking energy: -114.320
Base-Backbone interact. energy: -0.046
local terms energy: -125.777852
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -26.217
flat angles P-C4'-P energy: -16.774
tors. eta vs tors. theta energy: -34.319
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -474.394985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.394985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.222731 (E_RNA)
where:
Base-Base interactions energy: -347.620
where: short stacking energy: -123.481
Base-Backbone interact. energy: -0.326
local terms energy: -127.276656
where:
bonds (distance) C4'-P energy: -25.902
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -18.749
tors. eta vs tors. theta energy: -41.097
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: 6, replica: 1
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -391.145791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.145791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.374356 (E_RNA)
where:
Base-Base interactions energy: -279.400
where: short stacking energy: -98.744
Base-Backbone interact. energy: -0.291
local terms energy: -118.683664
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -20.824
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -35.343
Dist. restrs. and SS energy: 7.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -368.010543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.010543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.004108 (E_RNA)
where:
Base-Base interactions energy: -278.093
where: short stacking energy: -94.878
Base-Backbone interact. energy: -0.289
local terms energy: -98.622030
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -10.279
flat angles C4'-P-C4' energy: -23.174
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -28.905
Dist. restrs. and SS energy: 8.994 (S_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: -310.158835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.158835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.523073 (E_RNA)
where:
Base-Base interactions energy: -221.016
where: short stacking energy: -81.132
Base-Backbone interact. energy: -0.686
local terms energy: -95.821154
where:
bonds (distance) C4'-P energy: -23.133
bonds (distance) P-C4' energy: -16.160
flat angles C4'-P-C4' energy: -14.964
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -24.808
Dist. restrs. and SS energy: 7.364 (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: 152
Temperature: 0.900000
Total energy: -542.211638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.211638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.306701 (E_RNA)
where:
Base-Base interactions energy: -388.157
where: short stacking energy: -146.117
Base-Backbone interact. energy: -0.001
local terms energy: -154.148209
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -515.616881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.616881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.865136 (E_RNA)
where:
Base-Base interactions energy: -361.627
where: short stacking energy: -140.080
Base-Backbone interact. energy: -0.010
local terms energy: -154.228281
where:
bonds (distance) C4'-P energy: -31.844
bonds (distance) P-C4' energy: -23.234
flat angles C4'-P-C4' energy: -28.346
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -46.866
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -484.892175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.892175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.307754 (E_RNA)
where:
Base-Base interactions energy: -350.243
where: short stacking energy: -125.613
Base-Backbone interact. energy: 0.102
local terms energy: -135.166798
where:
bonds (distance) C4'-P energy: -11.603
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -45.122
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: 6
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -418.792178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.792178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.693099 (E_RNA)
where:
Base-Base interactions energy: -301.958
where: short stacking energy: -115.035
Base-Backbone interact. energy: -0.145
local terms energy: -121.880287
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -22.252
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -36.851
Dist. restrs. and SS energy: 4.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -453.633243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.633243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.199528 (E_RNA)
where:
Base-Base interactions energy: -324.858
where: short stacking energy: -121.193
Base-Backbone interact. energy: -0.326
local terms energy: -129.015733
where:
bonds (distance) C4'-P energy: -23.665
bonds (distance) P-C4' energy: -19.635
flat angles C4'-P-C4' energy: -22.416
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -40.693
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -400.877289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.877289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.338202 (E_RNA)
where:
Base-Base interactions energy: -289.042
where: short stacking energy: -100.682
Base-Backbone interact. energy: 0.112
local terms energy: -117.408472
where:
bonds (distance) C4'-P energy: -25.024
bonds (distance) P-C4' energy: -19.910
flat angles C4'-P-C4' energy: -18.472
flat angles P-C4'-P energy: -20.061
tors. eta vs tors. theta energy: -33.942
Dist. restrs. and SS energy: 5.461 (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: 3
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -379.673427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.673427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.173985 (E_RNA)
where:
Base-Base interactions energy: -264.966
where: short stacking energy: -111.961
Base-Backbone interact. energy: -0.287
local terms energy: -123.920797
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -34.048
Dist. restrs. and SS energy: 9.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -318.069858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.382406 (E_RNA)
where:
Base-Base interactions energy: -214.159
where: short stacking energy: -85.357
Base-Backbone interact. energy: -0.636
local terms energy: -116.587775
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -23.620
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -28.020
Dist. restrs. and SS energy: 13.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -531.025836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.025836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.502070 (E_RNA)
where:
Base-Base interactions energy: -378.356
where: short stacking energy: -145.215
Base-Backbone interact. energy: -0.001
local terms energy: -153.144982
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -48.099
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: 4
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -512.527993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.527993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.785523 (E_RNA)
where:
Base-Base interactions energy: -366.011
where: short stacking energy: -138.429
Base-Backbone interact. energy: -0.006
local terms energy: -146.768416
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -46.324
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -509.262155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.262155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.627776 (E_RNA)
where:
Base-Base interactions energy: -363.787
where: short stacking energy: -132.067
Base-Backbone interact. energy: -0.002
local terms energy: -145.839037
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -27.890
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -469.156557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.156557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.820490 (E_RNA)
where:
Base-Base interactions energy: -341.676
where: short stacking energy: -127.368
Base-Backbone interact. energy: -0.571
local terms energy: -127.572986
where:
bonds (distance) C4'-P energy: -28.849
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -18.534
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -41.567
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: 6
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -416.495650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.495650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.008767 (E_RNA)
where:
Base-Base interactions energy: -308.226
where: short stacking energy: -110.366
Base-Backbone interact. energy: 0.003
local terms energy: -111.786407
where:
bonds (distance) C4'-P energy: -21.336
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -15.526
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -33.863
Dist. restrs. and SS energy: 3.513 (S_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: 153
Temperature: 1.221429
Total energy: -382.394984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.394984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.197775 (E_RNA)
where:
Base-Base interactions energy: -285.416
where: short stacking energy: -102.932
Base-Backbone interact. energy: 3.993
local terms energy: -107.775308
where:
bonds (distance) C4'-P energy: -13.816
bonds (distance) P-C4' energy: -21.132
flat angles C4'-P-C4' energy: -23.831
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -30.037
Dist. restrs. and SS energy: 6.803 (S_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: 153
Temperature: 1.285714
Total energy: -360.712753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.712753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.110734 (E_RNA)
where:
Base-Base interactions energy: -262.101
where: short stacking energy: -96.260
Base-Backbone interact. energy: 0.583
local terms energy: -110.592188
where:
bonds (distance) C4'-P energy: -19.423
bonds (distance) P-C4' energy: -22.242
flat angles C4'-P-C4' energy: -24.884
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -34.275
Dist. restrs. and SS energy: 11.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -286.457941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.457941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.931947 (E_RNA)
where:
Base-Base interactions energy: -201.392
where: short stacking energy: -77.841
Base-Backbone interact. energy: -0.487
local terms energy: -98.788859
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -18.946
flat angles P-C4'-P energy: -12.694
tors. eta vs tors. theta energy: -23.348
Dist. restrs. and SS energy: 13.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -539.187832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.187832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.442107 (E_RNA)
where:
Base-Base interactions energy: -383.249
where: short stacking energy: -147.757
Base-Backbone interact. energy: -0.000
local terms energy: -156.192281
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -26.004
tors. eta vs tors. theta energy: -46.914
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -520.623304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.623304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.879944 (E_RNA)
where:
Base-Base interactions energy: -375.349
where: short stacking energy: -144.431
Base-Backbone interact. energy: -0.011
local terms energy: -145.519969
where:
bonds (distance) C4'-P energy: -25.836
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -504.873106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.873106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.700789 (E_RNA)
where:
Base-Base interactions energy: -354.868
where: short stacking energy: -132.858
Base-Backbone interact. energy: -0.008
local terms energy: -150.824714
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -48.082
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: 4, replica: 2
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -465.588185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.588185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.145975 (E_RNA)
where:
Base-Base interactions energy: -346.275
where: short stacking energy: -127.765
Base-Backbone interact. energy: -0.434
local terms energy: -120.436441
where:
bonds (distance) C4'-P energy: -22.938
bonds (distance) P-C4' energy: -24.093
flat angles C4'-P-C4' energy: -14.539
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -37.492
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 154
Temperature: 1.157143
Total energy: -401.416282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.416282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.142503 (E_RNA)
where:
Base-Base interactions energy: -278.377
where: short stacking energy: -101.541
Base-Backbone interact. energy: -0.787
local terms energy: -128.978071
where:
bonds (distance) C4'-P energy: -23.197
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -28.998
Dist. restrs. and SS energy: 6.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -399.644887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.644887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.562814 (E_RNA)
where:
Base-Base interactions energy: -304.498
where: short stacking energy: -106.150
Base-Backbone interact. energy: -1.123
local terms energy: -100.941790
where:
bonds (distance) C4'-P energy: -21.613
bonds (distance) P-C4' energy: -9.650
flat angles C4'-P-C4' energy: -24.013
flat angles P-C4'-P energy: -11.008
tors. eta vs tors. theta energy: -34.658
Dist. restrs. and SS energy: 6.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -372.685301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.685301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.792980 (E_RNA)
where:
Base-Base interactions energy: -269.972
where: short stacking energy: -102.469
Base-Backbone interact. energy: -0.008
local terms energy: -113.813041
where:
bonds (distance) C4'-P energy: -19.570
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -22.505
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -30.779
Dist. restrs. and SS energy: 11.108 (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: 8
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -279.566656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.566656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.025417 (E_RNA)
where:
Base-Base interactions energy: -212.393
where: short stacking energy: -88.960
Base-Backbone interact. energy: -0.435
local terms energy: -89.197262
where:
bonds (distance) C4'-P energy: -15.498
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -11.135
flat angles P-C4'-P energy: -11.576
tors. eta vs tors. theta energy: -26.707
Dist. restrs. and SS energy: 22.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -529.191475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.431697 (E_RNA)
where:
Base-Base interactions energy: -375.221
where: short stacking energy: -142.320
Base-Backbone interact. energy: -0.001
local terms energy: -154.209707
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -25.959
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -22.552
tors. eta vs tors. theta energy: -46.978
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: 2, replica: 5
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -514.795417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.795417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.237756 (E_RNA)
where:
Base-Base interactions energy: -368.399
where: short stacking energy: -140.996
Base-Backbone interact. energy: -0.592
local terms energy: -146.247108
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -31.868
flat angles P-C4'-P energy: -15.975
tors. eta vs tors. theta energy: -47.364
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -516.246735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.246735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.441602 (E_RNA)
where:
Base-Base interactions energy: -374.425
where: short stacking energy: -141.208
Base-Backbone interact. energy: -0.001
local terms energy: -142.015840
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -44.994
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: 2
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -471.980957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.980957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.394963 (E_RNA)
where:
Base-Base interactions energy: -355.571
where: short stacking energy: -131.869
Base-Backbone interact. energy: -0.310
local terms energy: -119.514388
where:
bonds (distance) C4'-P energy: -19.787
bonds (distance) P-C4' energy: -17.547
flat angles C4'-P-C4' energy: -23.958
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -39.753
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: 5, replica: 3
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -391.171837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.171837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.016104 (E_RNA)
where:
Base-Base interactions energy: -282.976
where: short stacking energy: -105.196
Base-Backbone interact. energy: -1.093
local terms energy: -114.947095
where:
bonds (distance) C4'-P energy: -20.502
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -16.986
tors. eta vs tors. theta energy: -28.383
Dist. restrs. and SS energy: 7.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -417.541202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.541202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.637324 (E_RNA)
where:
Base-Base interactions energy: -310.491
where: short stacking energy: -104.882
Base-Backbone interact. energy: -0.316
local terms energy: -113.830557
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -20.510
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -28.236
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 155
Temperature: 1.285714
Total energy: -383.973674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.973674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.408634 (E_RNA)
where:
Base-Base interactions energy: -277.623
where: short stacking energy: -112.862
Base-Backbone interact. energy: 3.176
local terms energy: -117.961477
where:
bonds (distance) C4'-P energy: -22.073
bonds (distance) P-C4' energy: -19.303
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: -33.679
Dist. restrs. and SS energy: 8.435 (S_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: -295.998556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.998556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.980911 (E_RNA)
where:
Base-Base interactions energy: -207.318
where: short stacking energy: -79.907
Base-Backbone interact. energy: -0.639
local terms energy: -98.909686
where:
bonds (distance) C4'-P energy: -23.794
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -21.705
flat angles P-C4'-P energy: -11.179
tors. eta vs tors. theta energy: -20.441
Dist. restrs. and SS energy: 9.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -535.485648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.485648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.513866 (E_RNA)
where:
Base-Base interactions energy: -378.620
where: short stacking energy: -146.988
Base-Backbone interact. energy: -0.044
local terms energy: -156.849768
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -26.980
flat angles C4'-P-C4' energy: -29.766
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -47.771
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -530.852057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.852057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.136865 (E_RNA)
where:
Base-Base interactions energy: -381.001
where: short stacking energy: -146.892
Base-Backbone interact. energy: -0.004
local terms energy: -150.131503
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -509.792818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.792818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.833859 (E_RNA)
where:
Base-Base interactions energy: -379.361
where: short stacking energy: -142.069
Base-Backbone interact. energy: -0.003
local terms energy: -130.469470
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -18.156
flat angles C4'-P-C4' energy: -23.592
flat angles P-C4'-P energy: -16.407
tors. eta vs tors. theta energy: -47.301
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -466.494137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.494137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.946116 (E_RNA)
where:
Base-Base interactions energy: -345.121
where: short stacking energy: -128.393
Base-Backbone interact. energy: -0.274
local terms energy: -122.550439
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -20.371
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -40.837
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: 156
Temperature: 1.157143
Total energy: -417.638100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.638100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.489822 (E_RNA)
where:
Base-Base interactions energy: -294.942
where: short stacking energy: -95.700
Base-Backbone interact. energy: -0.724
local terms energy: -127.824037
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -26.258
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -30.277
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.221429
Total energy: -378.430607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.430607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.655535 (E_RNA)
where:
Base-Base interactions energy: -266.611
where: short stacking energy: -88.950
Base-Backbone interact. energy: -0.591
local terms energy: -116.453801
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -17.605
tors. eta vs tors. theta energy: -24.124
Dist. restrs. and SS energy: 5.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 156
Temperature: 1.285714
Total energy: -370.282659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.282659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.277228 (E_RNA)
where:
Base-Base interactions energy: -262.686
where: short stacking energy: -99.858
Base-Backbone interact. energy: -0.902
local terms energy: -115.689167
where:
bonds (distance) C4'-P energy: -19.539
bonds (distance) P-C4' energy: -25.117
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -29.686
Dist. restrs. and SS energy: 8.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -298.879305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.879305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.438320 (E_RNA)
where:
Base-Base interactions energy: -207.933
where: short stacking energy: -87.294
Base-Backbone interact. energy: -0.716
local terms energy: -106.789649
where:
bonds (distance) C4'-P energy: -14.953
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -22.829
Dist. restrs. and SS energy: 16.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -530.846232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.846232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.179473 (E_RNA)
where:
Base-Base interactions energy: -380.306
where: short stacking energy: -145.459
Base-Backbone interact. energy: -0.004
local terms energy: -150.869570
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -26.669
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -47.926
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: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -522.163081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.163081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.450420 (E_RNA)
where:
Base-Base interactions energy: -371.128
where: short stacking energy: -140.563
Base-Backbone interact. energy: -0.001
local terms energy: -151.322105
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -523.260677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.260677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.577758 (E_RNA)
where:
Base-Base interactions energy: -378.606
where: short stacking energy: -143.426
Base-Backbone interact. energy: -0.000
local terms energy: -144.971256
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -26.205
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -44.491
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -463.232893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.232893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.710719 (E_RNA)
where:
Base-Base interactions energy: -341.036
where: short stacking energy: -123.591
Base-Backbone interact. energy: -0.401
local terms energy: -124.273464
where:
bonds (distance) C4'-P energy: -20.235
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -18.006
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -40.296
Dist. restrs. and SS energy: 2.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -404.671523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.671523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.529866 (E_RNA)
where:
Base-Base interactions energy: -283.159
where: short stacking energy: -106.097
Base-Backbone interact. energy: -0.490
local terms energy: -125.247273
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -31.414
Dist. restrs. and SS energy: 3.858 (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: 1
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -375.152867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.152867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.748695 (E_RNA)
where:
Base-Base interactions energy: -286.484
where: short stacking energy: -117.074
Base-Backbone interact. energy: -0.052
local terms energy: -95.212773
where:
bonds (distance) C4'-P energy: -19.514
bonds (distance) P-C4' energy: -17.041
flat angles C4'-P-C4' energy: -8.773
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -33.516
Dist. restrs. and SS energy: 6.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -378.136863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.136863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.349083 (E_RNA)
where:
Base-Base interactions energy: -276.589
where: short stacking energy: -101.966
Base-Backbone interact. energy: 2.444
local terms energy: -109.203906
where:
bonds (distance) C4'-P energy: -18.606
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -23.686
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -27.554
Dist. restrs. and SS energy: 5.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -287.285465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.285465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.314918 (E_RNA)
where:
Base-Base interactions energy: -209.622
where: short stacking energy: -78.750
Base-Backbone interact. energy: -1.710
local terms energy: -90.982528
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -19.064
flat angles C4'-P-C4' energy: -26.230
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -17.845
Dist. restrs. and SS energy: 15.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -527.934067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.934067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.181691 (E_RNA)
where:
Base-Base interactions energy: -383.762
where: short stacking energy: -147.405
Base-Backbone interact. energy: -0.003
local terms energy: -144.702169
where:
bonds (distance) C4'-P energy: -18.446
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -44.609
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -524.330252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.330252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.603919 (E_RNA)
where:
Base-Base interactions energy: -383.479
where: short stacking energy: -145.845
Base-Backbone interact. energy: -0.001
local terms energy: -141.124092
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -23.776
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -45.586
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -519.725427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.725427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.080143 (E_RNA)
where:
Base-Base interactions energy: -369.281
where: short stacking energy: -140.482
Base-Backbone interact. energy: -0.164
local terms energy: -150.635227
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -25.272
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -24.525
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -464.028573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.028573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.799647 (E_RNA)
where:
Base-Base interactions energy: -335.246
where: short stacking energy: -127.883
Base-Backbone interact. energy: -0.345
local terms energy: -131.208386
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -18.034
flat angles C4'-P-C4' energy: -25.222
flat angles P-C4'-P energy: -24.516
tors. eta vs tors. theta energy: -40.692
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -403.708954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.708954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.816530 (E_RNA)
where:
Base-Base interactions energy: -295.436
where: short stacking energy: -115.649
Base-Backbone interact. energy: 1.016
local terms energy: -115.938413
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -25.051
flat angles C4'-P-C4' energy: -21.689
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -32.943
Dist. restrs. and SS energy: 6.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -369.110377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.110377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.677695 (E_RNA)
where:
Base-Base interactions energy: -269.785
where: short stacking energy: -105.127
Base-Backbone interact. energy: -0.033
local terms energy: -106.860024
where:
bonds (distance) C4'-P energy: -23.865
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -20.873
flat angles P-C4'-P energy: -12.699
tors. eta vs tors. theta energy: -30.891
Dist. restrs. and SS energy: 7.567 (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: 3
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -366.016027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.016027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.435886 (E_RNA)
where:
Base-Base interactions energy: -266.817
where: short stacking energy: -94.733
Base-Backbone interact. energy: -1.013
local terms energy: -107.605594
where:
bonds (distance) C4'-P energy: -18.521
bonds (distance) P-C4' energy: -20.637
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -25.494
Dist. restrs. and SS energy: 9.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -294.531175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.531175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.729892 (E_RNA)
where:
Base-Base interactions energy: -224.304
where: short stacking energy: -80.957
Base-Backbone interact. energy: -1.042
local terms energy: -87.383591
where:
bonds (distance) C4'-P energy: -20.222
bonds (distance) P-C4' energy: -4.496
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -24.252
Dist. restrs. and SS energy: 18.199 (S_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: 159
Temperature: 0.900000
Total energy: -536.492142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.492142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.688912 (E_RNA)
where:
Base-Base interactions energy: -387.548
where: short stacking energy: -147.103
Base-Backbone interact. energy: -0.004
local terms energy: -150.000429
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -27.798
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -22.013
tors. eta vs tors. theta energy: -44.805
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -516.446051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.446051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.762842 (E_RNA)
where:
Base-Base interactions energy: -373.923
where: short stacking energy: -146.905
Base-Backbone interact. energy: -0.006
local terms energy: -142.834258
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -45.988
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: 5
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -513.567991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.567991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.599921 (E_RNA)
where:
Base-Base interactions energy: -363.622
where: short stacking energy: -141.093
Base-Backbone interact. energy: -0.002
local terms energy: -150.975914
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -22.605
flat angles C4'-P-C4' energy: -26.295
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -462.166056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.166056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.702187 (E_RNA)
where:
Base-Base interactions energy: -336.975
where: short stacking energy: -126.753
Base-Backbone interact. energy: -0.337
local terms energy: -127.389976
where:
bonds (distance) C4'-P energy: -12.414
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -23.736
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -40.234
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -398.391505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.391505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.881354 (E_RNA)
where:
Base-Base interactions energy: -285.071
where: short stacking energy: -98.219
Base-Backbone interact. energy: -0.112
local terms energy: -117.698823
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -22.011
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -30.268
Dist. restrs. and SS energy: 4.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -375.712900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.712900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.050625 (E_RNA)
where:
Base-Base interactions energy: -273.355
where: short stacking energy: -97.022
Base-Backbone interact. energy: 0.471
local terms energy: -108.166669
where:
bonds (distance) C4'-P energy: -15.129
bonds (distance) P-C4' energy: -23.664
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -16.364
tors. eta vs tors. theta energy: -32.343
Dist. restrs. and SS energy: 5.338 (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: 1
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -387.227788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.227788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.399703 (E_RNA)
where:
Base-Base interactions energy: -284.285
where: short stacking energy: -107.646
Base-Backbone interact. energy: -0.042
local terms energy: -109.072584
where:
bonds (distance) C4'-P energy: -16.920
bonds (distance) P-C4' energy: -19.794
flat angles C4'-P-C4' energy: -23.964
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -32.169
Dist. restrs. and SS energy: 6.172 (S_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: 159
Temperature: 1.350000
Total energy: -299.183520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.183520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.119262 (E_RNA)
where:
Base-Base interactions energy: -211.683
where: short stacking energy: -83.232
Base-Backbone interact. energy: 0.666
local terms energy: -107.102326
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -26.083
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -23.921
Dist. restrs. and SS energy: 18.936 (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: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -523.019389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.019389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.162309 (E_RNA)
where:
Base-Base interactions energy: -382.569
where: short stacking energy: -148.045
Base-Backbone interact. energy: -0.042
local terms energy: -140.739841
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -24.743
flat angles C4'-P-C4' energy: -30.040
flat angles P-C4'-P energy: -20.620
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -524.372099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.372099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.937633 (E_RNA)
where:
Base-Base interactions energy: -375.276
where: short stacking energy: -143.845
Base-Backbone interact. energy: -0.001
local terms energy: -149.661015
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -32.669
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -18.911
tors. eta vs tors. theta energy: -48.270
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -512.403464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.403464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.609464 (E_RNA)
where:
Base-Base interactions energy: -367.465
where: short stacking energy: -138.269
Base-Backbone interact. energy: -0.001
local terms energy: -145.143617
where:
bonds (distance) C4'-P energy: -19.642
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -24.655
tors. eta vs tors. theta energy: -44.874
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -462.423406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.423406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.340197 (E_RNA)
where:
Base-Base interactions energy: -321.626
where: short stacking energy: -117.197
Base-Backbone interact. energy: -0.246
local terms energy: -142.467700
where:
bonds (distance) C4'-P energy: -26.025
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -41.186
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: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -416.744839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.744839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.372585 (E_RNA)
where:
Base-Base interactions energy: -302.919
where: short stacking energy: -114.886
Base-Backbone interact. energy: -0.752
local terms energy: -119.707260
where:
bonds (distance) C4'-P energy: -22.442
bonds (distance) P-C4' energy: -21.119
flat angles C4'-P-C4' energy: -25.459
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -31.820
Dist. restrs. and SS energy: 6.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -363.681392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.681392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.111080 (E_RNA)
where:
Base-Base interactions energy: -274.762
where: short stacking energy: -97.444
Base-Backbone interact. energy: -0.344
local terms energy: -100.005877
where:
bonds (distance) C4'-P energy: -16.656
bonds (distance) P-C4' energy: -25.219
flat angles C4'-P-C4' energy: -26.833
flat angles P-C4'-P energy: -4.237
tors. eta vs tors. theta energy: -27.061
Dist. restrs. and SS energy: 11.430 (S_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: 160
Temperature: 1.285714
Total energy: -378.720230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.720230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.357133 (E_RNA)
where:
Base-Base interactions energy: -275.078
where: short stacking energy: -98.581
Base-Backbone interact. energy: -0.480
local terms energy: -114.798589
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: -30.380
Dist. restrs. and SS energy: 11.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -310.938075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.938075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.962383 (E_RNA)
where:
Base-Base interactions energy: -233.411
where: short stacking energy: -84.994
Base-Backbone interact. energy: 1.309
local terms energy: -94.859871
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -20.360
flat angles P-C4'-P energy: -12.405
tors. eta vs tors. theta energy: -21.148
Dist. restrs. and SS energy: 16.024 (S_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: 161
Temperature: 0.900000
Total energy: -526.061699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.061699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.189763 (E_RNA)
where:
Base-Base interactions energy: -377.276
where: short stacking energy: -145.489
Base-Backbone interact. energy: -0.002
local terms energy: -150.253921
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -46.051
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -522.854266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.854266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.032881 (E_RNA)
where:
Base-Base interactions energy: -376.594
where: short stacking energy: -141.039
Base-Backbone interact. energy: -0.016
local terms energy: -146.423689
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -27.944
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -45.602
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -524.984315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.984315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.110981 (E_RNA)
where:
Base-Base interactions energy: -378.310
where: short stacking energy: -145.529
Base-Backbone interact. energy: -0.004
local terms energy: -146.796635
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -23.308
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -46.237
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -446.303398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.303398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.720300 (E_RNA)
where:
Base-Base interactions energy: -317.640
where: short stacking energy: -116.893
Base-Backbone interact. energy: -0.280
local terms energy: -130.800108
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -30.591
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -38.439
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -414.402187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.402187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.917544 (E_RNA)
where:
Base-Base interactions energy: -309.162
where: short stacking energy: -108.021
Base-Backbone interact. energy: -0.007
local terms energy: -106.764075
where:
bonds (distance) C4'-P energy: -14.149
bonds (distance) P-C4' energy: -20.451
flat angles C4'-P-C4' energy: -22.689
flat angles P-C4'-P energy: -15.790
tors. eta vs tors. theta energy: -33.686
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -357.137920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.137920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.344399 (E_RNA)
where:
Base-Base interactions energy: -263.919
where: short stacking energy: -90.024
Base-Backbone interact. energy: 0.375
local terms energy: -102.800382
where:
bonds (distance) C4'-P energy: -20.271
bonds (distance) P-C4' energy: -22.625
flat angles C4'-P-C4' energy: -22.194
flat angles P-C4'-P energy: -9.627
tors. eta vs tors. theta energy: -28.084
Dist. restrs. and SS energy: 9.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -351.400111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.400111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.707332 (E_RNA)
where:
Base-Base interactions energy: -266.041
where: short stacking energy: -96.374
Base-Backbone interact. energy: -0.127
local terms energy: -95.538956
where:
bonds (distance) C4'-P energy: -16.181
bonds (distance) P-C4' energy: -25.670
flat angles C4'-P-C4' energy: -14.915
flat angles P-C4'-P energy: -12.988
tors. eta vs tors. theta energy: -25.785
Dist. restrs. and SS energy: 10.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -304.579531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.579531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.288636 (E_RNA)
where:
Base-Base interactions energy: -243.327
where: short stacking energy: -94.313
Base-Backbone interact. energy: 0.597
local terms energy: -79.557804
where:
bonds (distance) C4'-P energy: -12.276
bonds (distance) P-C4' energy: -10.267
flat angles C4'-P-C4' energy: -21.330
flat angles P-C4'-P energy: -14.154
tors. eta vs tors. theta energy: -21.531
Dist. restrs. and SS energy: 17.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -531.923637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.923637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.226883 (E_RNA)
where:
Base-Base interactions energy: -384.179
where: short stacking energy: -142.757
Base-Backbone interact. energy: -0.001
local terms energy: -148.046699
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -524.840851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.840851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.271438 (E_RNA)
where:
Base-Base interactions energy: -380.724
where: short stacking energy: -145.467
Base-Backbone interact. energy: -0.006
local terms energy: -144.848052
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -24.380
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 162
Temperature: 1.028571
Total energy: -516.848301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.848301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.092604 (E_RNA)
where:
Base-Base interactions energy: -374.730
where: short stacking energy: -142.177
Base-Backbone interact. energy: -0.002
local terms energy: -142.360368
where:
bonds (distance) C4'-P energy: -18.528
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -47.441
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -473.288870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.288870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.499093 (E_RNA)
where:
Base-Base interactions energy: -341.006
where: short stacking energy: -122.055
Base-Backbone interact. energy: 0.668
local terms energy: -135.161037
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -20.988
flat angles C4'-P-C4' energy: -28.181
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -40.824
Dist. restrs. and SS energy: 2.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -409.261551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.261551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.466002 (E_RNA)
where:
Base-Base interactions energy: -286.815
where: short stacking energy: -103.774
Base-Backbone interact. energy: 1.588
local terms energy: -126.347577
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -18.511
tors. eta vs tors. theta energy: -32.306
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -365.896492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.896492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.138317 (E_RNA)
where:
Base-Base interactions energy: -271.247
where: short stacking energy: -87.819
Base-Backbone interact. energy: -0.152
local terms energy: -100.739748
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -22.748
flat angles C4'-P-C4' energy: -23.441
flat angles P-C4'-P energy: -11.708
tors. eta vs tors. theta energy: -24.087
Dist. restrs. and SS energy: 6.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -311.395610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.395610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.024297 (E_RNA)
where:
Base-Base interactions energy: -227.791
where: short stacking energy: -81.916
Base-Backbone interact. energy: -0.148
local terms energy: -99.084812
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -24.613
flat angles P-C4'-P energy: -8.489
tors. eta vs tors. theta energy: -22.497
Dist. restrs. and SS energy: 15.629 (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: 1
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -366.494619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.494619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.447582 (E_RNA)
where:
Base-Base interactions energy: -279.010
where: short stacking energy: -86.870
Base-Backbone interact. energy: -0.022
local terms energy: -94.415099
where:
bonds (distance) C4'-P energy: -20.315
bonds (distance) P-C4' energy: -20.948
flat angles C4'-P-C4' energy: -14.138
flat angles P-C4'-P energy: -9.168
tors. eta vs tors. theta energy: -29.845
Dist. restrs. and SS energy: 6.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -530.615378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.615378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.162986 (E_RNA)
where:
Base-Base interactions energy: -376.748
where: short stacking energy: -143.250
Base-Backbone interact. energy: -0.001
local terms energy: -154.413839
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -25.844
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -47.695
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: 2, replica: 7
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -521.822571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.822571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.050119 (E_RNA)
where:
Base-Base interactions energy: -377.807
where: short stacking energy: -140.667
Base-Backbone interact. energy: -0.026
local terms energy: -144.217321
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -29.771
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -46.707
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 163
Temperature: 1.028571
Total energy: -512.133613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.133613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.547822 (E_RNA)
where:
Base-Base interactions energy: -370.331
where: short stacking energy: -138.479
Base-Backbone interact. energy: -0.023
local terms energy: -142.193674
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -24.605
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -45.453
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: 2
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -473.235114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.235114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.999802 (E_RNA)
where:
Base-Base interactions energy: -347.526
where: short stacking energy: -126.547
Base-Backbone interact. energy: 0.736
local terms energy: -129.208893
where:
bonds (distance) C4'-P energy: -19.212
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -21.601
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -43.598
Dist. restrs. and SS energy: 2.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -407.373172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.373172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.118435 (E_RNA)
where:
Base-Base interactions energy: -296.497
where: short stacking energy: -105.175
Base-Backbone interact. energy: 3.210
local terms energy: -118.831980
where:
bonds (distance) C4'-P energy: -19.162
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -22.692
flat angles P-C4'-P energy: -14.489
tors. eta vs tors. theta energy: -31.959
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: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -362.735230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.735230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.431584 (E_RNA)
where:
Base-Base interactions energy: -249.986
where: short stacking energy: -84.655
Base-Backbone interact. energy: -0.289
local terms energy: -117.156287
where:
bonds (distance) C4'-P energy: -22.466
bonds (distance) P-C4' energy: -32.113
flat angles C4'-P-C4' energy: -20.026
flat angles P-C4'-P energy: -15.071
tors. eta vs tors. theta energy: -27.480
Dist. restrs. and SS energy: 4.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -303.361936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.361936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.846196 (E_RNA)
where:
Base-Base interactions energy: -218.859
where: short stacking energy: -68.392
Base-Backbone interact. energy: -1.489
local terms energy: -96.497580
where:
bonds (distance) C4'-P energy: -13.768
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -25.277
flat angles P-C4'-P energy: -12.542
tors. eta vs tors. theta energy: -18.601
Dist. restrs. and SS energy: 13.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -345.518723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.518723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.948912 (E_RNA)
where:
Base-Base interactions energy: -237.350
where: short stacking energy: -84.945
Base-Backbone interact. energy: -0.163
local terms energy: -114.436324
where:
bonds (distance) C4'-P energy: -21.937
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -27.216
Dist. restrs. and SS energy: 6.430 (S_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: 164
Temperature: 0.900000
Total energy: -539.079554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.079554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.292277 (E_RNA)
where:
Base-Base interactions energy: -386.782
where: short stacking energy: -146.651
Base-Backbone interact. energy: -0.001
local terms energy: -152.509384
where:
bonds (distance) C4'-P energy: -28.488
bonds (distance) P-C4' energy: -25.310
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -47.385
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: 7
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -516.459922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.459922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.847856 (E_RNA)
where:
Base-Base interactions energy: -365.613
where: short stacking energy: -133.101
Base-Backbone interact. energy: -0.002
local terms energy: -151.232416
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -511.439852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.439852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.824931 (E_RNA)
where:
Base-Base interactions energy: -381.557
where: short stacking energy: -145.078
Base-Backbone interact. energy: -0.003
local terms energy: -130.791990
where:
bonds (distance) C4'-P energy: -19.348
bonds (distance) P-C4' energy: -16.185
flat angles C4'-P-C4' energy: -26.681
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -488.408012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.408012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.243726 (E_RNA)
where:
Base-Base interactions energy: -353.028
where: short stacking energy: -133.483
Base-Backbone interact. energy: -1.519
local terms energy: -137.696078
where:
bonds (distance) C4'-P energy: -25.427
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -25.950
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -40.298
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 164
Temperature: 1.157143
Total energy: -392.531374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.531374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.985983 (E_RNA)
where:
Base-Base interactions energy: -281.847
where: short stacking energy: -94.678
Base-Backbone interact. energy: -0.817
local terms energy: -115.321729
where:
bonds (distance) C4'-P energy: -20.525
bonds (distance) P-C4' energy: -19.677
flat angles C4'-P-C4' energy: -26.839
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -26.275
Dist. restrs. and SS energy: 5.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -406.601653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.601653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.343679 (E_RNA)
where:
Base-Base interactions energy: -292.252
where: short stacking energy: -114.482
Base-Backbone interact. energy: 2.562
local terms energy: -122.653887
where:
bonds (distance) C4'-P energy: -19.748
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -22.202
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -34.485
Dist. restrs. and SS energy: 5.742 (S_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: 164
Temperature: 1.285714
Total energy: -369.884141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.884141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.416308 (E_RNA)
where:
Base-Base interactions energy: -279.031
where: short stacking energy: -100.388
Base-Backbone interact. energy: -0.039
local terms energy: -99.345700
where:
bonds (distance) C4'-P energy: -23.814
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -14.693
flat angles P-C4'-P energy: -11.671
tors. eta vs tors. theta energy: -27.377
Dist. restrs. and SS energy: 8.532 (S_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: 164
Temperature: 1.350000
Total energy: -306.395109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.395109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.955401 (E_RNA)
where:
Base-Base interactions energy: -222.995
where: short stacking energy: -82.431
Base-Backbone interact. energy: -0.509
local terms energy: -94.450939
where:
bonds (distance) C4'-P energy: -16.126
bonds (distance) P-C4' energy: -21.947
flat angles C4'-P-C4' energy: -18.688
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -26.061
Dist. restrs. and SS energy: 11.560 (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: 165
Temperature: 0.900000
Total energy: -531.318712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.318712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.478758 (E_RNA)
where:
Base-Base interactions energy: -372.904
where: short stacking energy: -138.864
Base-Backbone interact. energy: -0.003
local terms energy: -158.571948
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -517.138144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.138144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.704337 (E_RNA)
where:
Base-Base interactions energy: -380.524
where: short stacking energy: -144.266
Base-Backbone interact. energy: -0.002
local terms energy: -137.599181
where:
bonds (distance) C4'-P energy: -17.854
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -25.010
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -45.565
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 165
Temperature: 1.028571
Total energy: -520.449421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.449421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.793952 (E_RNA)
where:
Base-Base interactions energy: -373.176
where: short stacking energy: -142.507
Base-Backbone interact. energy: -0.000
local terms energy: -147.938259
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -23.762
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -46.958
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -421.504207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.504207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.435147 (E_RNA)
where:
Base-Base interactions energy: -297.114
where: short stacking energy: -108.608
Base-Backbone interact. energy: -0.394
local terms energy: -127.926602
where:
bonds (distance) C4'-P energy: -28.431
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -25.805
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -27.456
Dist. restrs. and SS energy: 3.931 (S_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: 165
Temperature: 1.157143
Total energy: -449.822421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.822421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.263606 (E_RNA)
where:
Base-Base interactions energy: -322.275
where: short stacking energy: -113.985
Base-Backbone interact. energy: -0.533
local terms energy: -131.455706
where:
bonds (distance) C4'-P energy: -21.358
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -21.021
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -40.118
Dist. restrs. and SS energy: 4.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -412.398865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.398865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.573931 (E_RNA)
where:
Base-Base interactions energy: -295.526
where: short stacking energy: -100.642
Base-Backbone interact. energy: -0.225
local terms energy: -119.158913
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -20.323
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -32.417
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -356.877977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.877977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.403281 (E_RNA)
where:
Base-Base interactions energy: -251.383
where: short stacking energy: -87.069
Base-Backbone interact. energy: -0.013
local terms energy: -114.007527
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -20.386
flat angles C4'-P-C4' energy: -19.527
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -31.072
Dist. restrs. and SS energy: 8.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -310.422701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.422701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.896122 (E_RNA)
where:
Base-Base interactions energy: -219.578
where: short stacking energy: -75.344
Base-Backbone interact. energy: -1.563
local terms energy: -101.755000
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -21.526
flat angles P-C4'-P energy: -15.179
tors. eta vs tors. theta energy: -23.441
Dist. restrs. and SS energy: 12.473 (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: 4
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -517.343280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.859486 (E_RNA)
where:
Base-Base interactions energy: -377.198
where: short stacking energy: -143.462
Base-Backbone interact. energy: -0.141
local terms energy: -140.520230
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -22.168
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -45.998
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: 2, replica: 5
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -509.767091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.767091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.397289 (E_RNA)
where:
Base-Base interactions energy: -370.559
where: short stacking energy: -145.470
Base-Backbone interact. energy: -0.247
local terms energy: -139.590734
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -25.830
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 166
Temperature: 1.028571
Total energy: -521.411407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.411407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.418010 (E_RNA)
where:
Base-Base interactions energy: -371.626
where: short stacking energy: -144.157
Base-Backbone interact. energy: -0.001
local terms energy: -150.790547
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -435.040036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.040036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.433847 (E_RNA)
where:
Base-Base interactions energy: -315.801
where: short stacking energy: -103.549
Base-Backbone interact. energy: -0.282
local terms energy: -122.350449
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -21.928
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -16.674
tors. eta vs tors. theta energy: -29.712
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -459.707919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.707919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.275716 (E_RNA)
where:
Base-Base interactions energy: -338.810
where: short stacking energy: -121.994
Base-Backbone interact. energy: -0.641
local terms energy: -121.824388
where:
bonds (distance) C4'-P energy: -21.078
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -19.310
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -41.725
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -406.134595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.134595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.094230 (E_RNA)
where:
Base-Base interactions energy: -304.304
where: short stacking energy: -103.927
Base-Backbone interact. energy: -1.139
local terms energy: -103.651136
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -20.539
flat angles C4'-P-C4' energy: -19.418
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -30.632
Dist. restrs. and SS energy: 2.960 (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: 1
=====================================
Write number: 166
Temperature: 1.285714
Total energy: -351.679980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.679980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.596506 (E_RNA)
where:
Base-Base interactions energy: -253.211
where: short stacking energy: -93.379
Base-Backbone interact. energy: -0.107
local terms energy: -106.278914
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -17.941
flat angles P-C4'-P energy: -17.088
tors. eta vs tors. theta energy: -28.965
Dist. restrs. and SS energy: 7.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -302.570681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.570681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.519374 (E_RNA)
where:
Base-Base interactions energy: -218.755
where: short stacking energy: -81.770
Base-Backbone interact. energy: 0.955
local terms energy: -106.719052
where:
bonds (distance) C4'-P energy: -15.632
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -26.399
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -24.934
Dist. restrs. and SS energy: 21.949 (S_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: 167
Temperature: 0.900000
Total energy: -526.464382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.464382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.519109 (E_RNA)
where:
Base-Base interactions energy: -377.994
where: short stacking energy: -140.002
Base-Backbone interact. energy: -0.065
local terms energy: -149.460144
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -29.771
flat angles P-C4'-P energy: -15.242
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -518.844018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.844018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.230055 (E_RNA)
where:
Base-Base interactions energy: -372.966
where: short stacking energy: -146.578
Base-Backbone interact. energy: -0.008
local terms energy: -146.255792
where:
bonds (distance) C4'-P energy: -25.459
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -18.858
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 167
Temperature: 1.028571
Total energy: -516.714675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.714675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.120263 (E_RNA)
where:
Base-Base interactions energy: -377.650
where: short stacking energy: -148.934
Base-Backbone interact. energy: -0.017
local terms energy: -139.453172
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -20.766
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -46.382
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: 4, replica: 2
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -460.682793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.682793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.968279 (E_RNA)
where:
Base-Base interactions energy: -337.889
where: short stacking energy: -128.564
Base-Backbone interact. energy: -0.942
local terms energy: -127.137449
where:
bonds (distance) C4'-P energy: -23.753
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -24.649
flat angles P-C4'-P energy: -18.630
tors. eta vs tors. theta energy: -38.509
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -405.386505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.386505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.506742 (E_RNA)
where:
Base-Base interactions energy: -282.901
where: short stacking energy: -102.354
Base-Backbone interact. energy: -0.194
local terms energy: -127.411926
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -22.612
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -32.704
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: 6, replica: 6
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -412.163840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.163840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.185954 (E_RNA)
where:
Base-Base interactions energy: -308.458
where: short stacking energy: -111.200
Base-Backbone interact. energy: 0.179
local terms energy: -105.906911
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -16.151
flat angles C4'-P-C4' energy: -18.039
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -32.470
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -353.335132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.335132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.288114 (E_RNA)
where:
Base-Base interactions energy: -260.295
where: short stacking energy: -91.692
Base-Backbone interact. energy: -0.667
local terms energy: -96.325748
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -15.019
flat angles C4'-P-C4' energy: -17.961
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -30.728
Dist. restrs. and SS energy: 3.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -301.244731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.244731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.874503 (E_RNA)
where:
Base-Base interactions energy: -208.857
where: short stacking energy: -74.753
Base-Backbone interact. energy: -1.378
local terms energy: -111.639591
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -14.932
tors. eta vs tors. theta energy: -24.840
Dist. restrs. and SS energy: 20.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -533.875222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.875222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.535127 (E_RNA)
where:
Base-Base interactions energy: -382.883
where: short stacking energy: -151.154
Base-Backbone interact. energy: -0.317
local terms energy: -151.335011
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -519.194868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.194868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.542019 (E_RNA)
where:
Base-Base interactions energy: -373.884
where: short stacking energy: -144.396
Base-Backbone interact. energy: -0.003
local terms energy: -145.655504
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -23.969
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -18.501
tors. eta vs tors. theta energy: -47.162
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: 3, replica: 5
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -516.914141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.914141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.334289 (E_RNA)
where:
Base-Base interactions energy: -371.958
where: short stacking energy: -140.004
Base-Backbone interact. energy: -0.000
local terms energy: -145.375644
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -48.609
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -462.564419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.564419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.093003 (E_RNA)
where:
Base-Base interactions energy: -346.641
where: short stacking energy: -132.786
Base-Backbone interact. energy: -0.394
local terms energy: -119.058081
where:
bonds (distance) C4'-P energy: -21.349
bonds (distance) P-C4' energy: -22.507
flat angles C4'-P-C4' energy: -22.491
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -41.389
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: 5, replica: 6
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -395.355408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.355408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.069020 (E_RNA)
where:
Base-Base interactions energy: -295.284
where: short stacking energy: -114.066
Base-Backbone interact. energy: -0.077
local terms energy: -104.707803
where:
bonds (distance) C4'-P energy: -18.665
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -25.992
flat angles P-C4'-P energy: -5.477
tors. eta vs tors. theta energy: -33.596
Dist. restrs. and SS energy: 4.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -410.706465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.706465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.722623 (E_RNA)
where:
Base-Base interactions energy: -295.499
where: short stacking energy: -94.911
Base-Backbone interact. energy: -0.267
local terms energy: -118.956310
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -23.830
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -26.823
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -332.633203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.450890 (E_RNA)
where:
Base-Base interactions energy: -239.118
where: short stacking energy: -91.453
Base-Backbone interact. energy: -0.473
local terms energy: -107.859369
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -22.779
flat angles C4'-P-C4' energy: -22.718
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -30.478
Dist. restrs. and SS energy: 14.818 (S_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: 168
Temperature: 1.350000
Total energy: -286.522029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.924955 (E_RNA)
where:
Base-Base interactions energy: -205.385
where: short stacking energy: -77.537
Base-Backbone interact. energy: -0.984
local terms energy: -93.555985
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -19.538
flat angles C4'-P-C4' energy: -23.590
flat angles P-C4'-P energy: -8.209
tors. eta vs tors. theta energy: -24.550
Dist. restrs. and SS energy: 13.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -532.697269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.697269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.897427 (E_RNA)
where:
Base-Base interactions energy: -373.724
where: short stacking energy: -144.215
Base-Backbone interact. energy: -0.054
local terms energy: -159.119638
where:
bonds (distance) C4'-P energy: -29.752
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -526.931789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.931789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.513168 (E_RNA)
where:
Base-Base interactions energy: -378.989
where: short stacking energy: -147.225
Base-Backbone interact. energy: -0.005
local terms energy: -148.519036
where:
bonds (distance) C4'-P energy: -19.188
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -47.687
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -513.682597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.682597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.088195 (E_RNA)
where:
Base-Base interactions energy: -368.221
where: short stacking energy: -134.600
Base-Backbone interact. energy: -0.122
local terms energy: -145.744902
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -22.935
flat angles C4'-P-C4' energy: -27.676
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -47.487
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: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -466.859842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.859842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.350797 (E_RNA)
where:
Base-Base interactions energy: -333.193
where: short stacking energy: -122.346
Base-Backbone interact. energy: -0.608
local terms energy: -138.550087
where:
bonds (distance) C4'-P energy: -27.028
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -40.267
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: 5, replica: 6
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -411.137507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.137507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.160431 (E_RNA)
where:
Base-Base interactions energy: -302.454
where: short stacking energy: -117.090
Base-Backbone interact. energy: 1.825
local terms energy: -115.532089
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -26.797
flat angles P-C4'-P energy: -7.941
tors. eta vs tors. theta energy: -34.735
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -376.112039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.112039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.395644 (E_RNA)
where:
Base-Base interactions energy: -267.078
where: short stacking energy: -101.350
Base-Backbone interact. energy: 2.126
local terms energy: -118.444295
where:
bonds (distance) C4'-P energy: -19.568
bonds (distance) P-C4' energy: -21.925
flat angles C4'-P-C4' energy: -21.935
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -33.339
Dist. restrs. and SS energy: 7.284 (S_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: 169
Temperature: 1.285714
Total energy: -334.026546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.026546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.670040 (E_RNA)
where:
Base-Base interactions energy: -245.551
where: short stacking energy: -88.897
Base-Backbone interact. energy: -0.163
local terms energy: -102.956082
where:
bonds (distance) C4'-P energy: -16.976
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -23.334
flat angles P-C4'-P energy: -16.035
tors. eta vs tors. theta energy: -22.668
Dist. restrs. and SS energy: 14.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -304.592218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.592218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.223020 (E_RNA)
where:
Base-Base interactions energy: -218.815
where: short stacking energy: -78.711
Base-Backbone interact. energy: -0.298
local terms energy: -100.109691
where:
bonds (distance) C4'-P energy: -19.649
bonds (distance) P-C4' energy: -15.093
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -18.348
Dist. restrs. and SS energy: 14.631 (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: 7
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -526.469001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.469001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.309190 (E_RNA)
where:
Base-Base interactions energy: -374.922
where: short stacking energy: -140.494
Base-Backbone interact. energy: -0.003
local terms energy: -152.384002
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -21.510
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -48.234
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 170
Temperature: 0.964286
Total energy: -521.116003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.116003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.328236 (E_RNA)
where:
Base-Base interactions energy: -381.406
where: short stacking energy: -141.448
Base-Backbone interact. energy: -0.003
local terms energy: -139.919882
where:
bonds (distance) C4'-P energy: -20.777
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -27.532
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -47.193
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: 5
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -519.787975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.339885 (E_RNA)
where:
Base-Base interactions energy: -377.563
where: short stacking energy: -143.522
Base-Backbone interact. energy: -0.007
local terms energy: -142.770311
where:
bonds (distance) C4'-P energy: -24.166
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -15.028
tors. eta vs tors. theta energy: -46.771
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: 4, replica: 2
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -458.771998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.771998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.274764 (E_RNA)
where:
Base-Base interactions energy: -333.835
where: short stacking energy: -123.080
Base-Backbone interact. energy: 3.604
local terms energy: -131.043117
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -20.901
flat angles C4'-P-C4' energy: -23.140
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -38.976
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -397.713400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.713400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.448271 (E_RNA)
where:
Base-Base interactions energy: -288.510
where: short stacking energy: -105.825
Base-Backbone interact. energy: 0.764
local terms energy: -116.702685
where:
bonds (distance) C4'-P energy: -22.505
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -23.686
flat angles P-C4'-P energy: -16.301
tors. eta vs tors. theta energy: -29.905
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: 6, replica: 6
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -410.655359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.655359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.389712 (E_RNA)
where:
Base-Base interactions energy: -305.882
where: short stacking energy: -110.116
Base-Backbone interact. energy: 1.931
local terms energy: -110.438496
where:
bonds (distance) C4'-P energy: -17.100
bonds (distance) P-C4' energy: -17.017
flat angles C4'-P-C4' energy: -22.015
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -36.042
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -368.072515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.072515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.667673 (E_RNA)
where:
Base-Base interactions energy: -269.699
where: short stacking energy: -93.548
Base-Backbone interact. energy: 0.013
local terms energy: -102.981647
where:
bonds (distance) C4'-P energy: -15.833
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -20.187
flat angles P-C4'-P energy: -16.035
tors. eta vs tors. theta energy: -26.033
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -322.012492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.012492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.427831 (E_RNA)
where:
Base-Base interactions energy: -244.349
where: short stacking energy: -84.231
Base-Backbone interact. energy: 0.256
local terms energy: -101.564776
where:
bonds (distance) C4'-P energy: -21.829
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -19.102
flat angles P-C4'-P energy: -17.047
tors. eta vs tors. theta energy: -22.224
Dist. restrs. and SS energy: 23.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -527.092222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.092222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.337875 (E_RNA)
where:
Base-Base interactions energy: -376.800
where: short stacking energy: -145.775
Base-Backbone interact. energy: -0.011
local terms energy: -150.527346
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -44.820
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -517.100431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.100431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.778969 (E_RNA)
where:
Base-Base interactions energy: -373.863
where: short stacking energy: -137.629
Base-Backbone interact. energy: -0.002
local terms energy: -143.913967
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -19.216
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -49.435
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -522.922164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.922164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.199830 (E_RNA)
where:
Base-Base interactions energy: -375.919
where: short stacking energy: -140.199
Base-Backbone interact. energy: -0.005
local terms energy: -147.275369
where:
bonds (distance) C4'-P energy: -23.293
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -26.975
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -48.778
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: 2
=====================================
Write number: 171
Temperature: 1.092857
Total energy: -467.115860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.115860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.651746 (E_RNA)
where:
Base-Base interactions energy: -341.111
where: short stacking energy: -127.739
Base-Backbone interact. energy: 0.125
local terms energy: -129.665858
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -39.936
Dist. restrs. and SS energy: 3.536 (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: 3
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -402.231885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.231885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.531489 (E_RNA)
where:
Base-Base interactions energy: -298.504
where: short stacking energy: -108.759
Base-Backbone interact. energy: -0.126
local terms energy: -110.902021
where:
bonds (distance) C4'-P energy: -25.370
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -17.131
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -30.178
Dist. restrs. and SS energy: 7.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 171
Temperature: 1.221429
Total energy: -404.335334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.335334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.310490 (E_RNA)
where:
Base-Base interactions energy: -294.582
where: short stacking energy: -113.652
Base-Backbone interact. energy: 2.130
local terms energy: -116.858522
where:
bonds (distance) C4'-P energy: -29.247
bonds (distance) P-C4' energy: -19.487
flat angles C4'-P-C4' energy: -23.594
flat angles P-C4'-P energy: -11.310
tors. eta vs tors. theta energy: -33.219
Dist. restrs. and SS energy: 4.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -393.903618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.903618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.621223 (E_RNA)
where:
Base-Base interactions energy: -287.976
where: short stacking energy: -101.346
Base-Backbone interact. energy: 0.742
local terms energy: -109.388003
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -15.140
flat angles C4'-P-C4' energy: -19.898
flat angles P-C4'-P energy: -16.286
tors. eta vs tors. theta energy: -29.975
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -303.692383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.692383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.975346 (E_RNA)
where:
Base-Base interactions energy: -219.119
where: short stacking energy: -72.825
Base-Backbone interact. energy: -0.796
local terms energy: -94.246581
where:
bonds (distance) C4'-P energy: -17.068
bonds (distance) P-C4' energy: -21.735
flat angles C4'-P-C4' energy: -23.668
flat angles P-C4'-P energy: -10.200
tors. eta vs tors. theta energy: -21.576
Dist. restrs. and SS energy: 10.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -527.299963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.299963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.552676 (E_RNA)
where:
Base-Base interactions energy: -384.177
where: short stacking energy: -141.487
Base-Backbone interact. energy: -0.012
local terms energy: -143.364634
where:
bonds (distance) C4'-P energy: -18.086
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -46.453
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: 7
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -524.474740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.474740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.039575 (E_RNA)
where:
Base-Base interactions energy: -375.680
where: short stacking energy: -140.562
Base-Backbone interact. energy: -0.003
local terms energy: -149.356318
where:
bonds (distance) C4'-P energy: -23.744
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -25.279
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -47.942
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -515.782303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.782303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.122150 (E_RNA)
where:
Base-Base interactions energy: -376.265
where: short stacking energy: -145.169
Base-Backbone interact. energy: -0.002
local terms energy: -139.856106
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -22.495
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -464.679656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.679656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.581339 (E_RNA)
where:
Base-Base interactions energy: -334.913
where: short stacking energy: -125.195
Base-Backbone interact. energy: -0.269
local terms energy: -130.399236
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -20.226
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -40.724
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -402.421922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.421922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.391278 (E_RNA)
where:
Base-Base interactions energy: -295.912
where: short stacking energy: -102.844
Base-Backbone interact. energy: -0.373
local terms energy: -118.106344
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -22.770
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -18.980
tors. eta vs tors. theta energy: -29.061
Dist. restrs. and SS energy: 11.969 (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: 6
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -409.691478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.691478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.651565 (E_RNA)
where:
Base-Base interactions energy: -295.567
where: short stacking energy: -110.247
Base-Backbone interact. energy: -0.112
local terms energy: -117.972540
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -15.322
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -35.781
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: 1
=====================================
Write number: 172
Temperature: 1.285714
Total energy: -371.294546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.294546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.851851 (E_RNA)
where:
Base-Base interactions energy: -259.780
where: short stacking energy: -100.632
Base-Backbone interact. energy: -0.725
local terms energy: -114.347100
where:
bonds (distance) C4'-P energy: -28.141
bonds (distance) P-C4' energy: -24.414
flat angles C4'-P-C4' energy: -20.783
flat angles P-C4'-P energy: -12.479
tors. eta vs tors. theta energy: -28.531
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -316.666501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.666501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.721699 (E_RNA)
where:
Base-Base interactions energy: -229.781
where: short stacking energy: -78.843
Base-Backbone interact. energy: -0.450
local terms energy: -104.490517
where:
bonds (distance) C4'-P energy: -17.911
bonds (distance) P-C4' energy: -18.149
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -17.079
tors. eta vs tors. theta energy: -26.492
Dist. restrs. and SS energy: 18.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -526.754252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.754252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.383188 (E_RNA)
where:
Base-Base interactions energy: -374.023
where: short stacking energy: -139.696
Base-Backbone interact. energy: -0.002
local terms energy: -153.358080
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -21.142
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -48.937
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: 2, replica: 4
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -506.210547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.210547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.533142 (E_RNA)
where:
Base-Base interactions energy: -366.741
where: short stacking energy: -137.108
Base-Backbone interact. energy: -0.010
local terms energy: -139.782499
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -25.125
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -48.846
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 173
Temperature: 1.028571
Total energy: -511.845397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.845397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.267109 (E_RNA)
where:
Base-Base interactions energy: -374.910
where: short stacking energy: -139.802
Base-Backbone interact. energy: -0.013
local terms energy: -137.344314
where:
bonds (distance) C4'-P energy: -22.366
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -22.392
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -45.374
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -474.474726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.474726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.694378 (E_RNA)
where:
Base-Base interactions energy: -351.935
where: short stacking energy: -123.006
Base-Backbone interact. energy: -0.174
local terms energy: -122.584661
where:
bonds (distance) C4'-P energy: -23.480
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -20.393
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -37.886
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: 5, replica: 3
=====================================
Write number: 173
Temperature: 1.157143
Total energy: -402.495764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.495764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.726646 (E_RNA)
where:
Base-Base interactions energy: -290.384
where: short stacking energy: -107.238
Base-Backbone interact. energy: 0.833
local terms energy: -118.175135
where:
bonds (distance) C4'-P energy: -21.365
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -24.404
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -26.085
Dist. restrs. and SS energy: 5.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 173
Temperature: 1.221429
Total energy: -385.098889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.098889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.947881 (E_RNA)
where:
Base-Base interactions energy: -289.787
where: short stacking energy: -105.186
Base-Backbone interact. energy: -0.124
local terms energy: -102.037757
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -20.342
flat angles C4'-P-C4' energy: -16.430
flat angles P-C4'-P energy: -9.394
tors. eta vs tors. theta energy: -32.340
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: 7, replica: 6
=====================================
Write number: 173
Temperature: 1.285714
Total energy: -403.608275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.608275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.137032 (E_RNA)
where:
Base-Base interactions energy: -300.983
where: short stacking energy: -112.022
Base-Backbone interact. energy: 0.705
local terms energy: -104.859591
where:
bonds (distance) C4'-P energy: -14.412
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -21.340
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -29.400
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -340.293028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.293028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.433299 (E_RNA)
where:
Base-Base interactions energy: -248.235
where: short stacking energy: -97.277
Base-Backbone interact. energy: -0.338
local terms energy: -112.617042
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -16.429
flat angles C4'-P-C4' energy: -27.201
flat angles P-C4'-P energy: -14.702
tors. eta vs tors. theta energy: -29.251
Dist. restrs. and SS energy: 20.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -520.047662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.047662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.314334 (E_RNA)
where:
Base-Base interactions energy: -388.012
where: short stacking energy: -148.371
Base-Backbone interact. energy: -0.002
local terms energy: -132.300060
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -22.949
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -534.644646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.644646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.020505 (E_RNA)
where:
Base-Base interactions energy: -385.460
where: short stacking energy: -148.061
Base-Backbone interact. energy: -0.009
local terms energy: -149.552177
where:
bonds (distance) C4'-P energy: -22.727
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -49.196
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: 7
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -513.620291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.620291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.191408 (E_RNA)
where:
Base-Base interactions energy: -369.160
where: short stacking energy: -139.975
Base-Backbone interact. energy: -0.002
local terms energy: -145.029178
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -47.056
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -460.163930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.163930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.463909 (E_RNA)
where:
Base-Base interactions energy: -340.427
where: short stacking energy: -121.998
Base-Backbone interact. energy: -0.274
local terms energy: -119.762771
where:
bonds (distance) C4'-P energy: -20.669
bonds (distance) P-C4' energy: -21.822
flat angles C4'-P-C4' energy: -19.692
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -39.384
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -410.387570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.387570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.634266 (E_RNA)
where:
Base-Base interactions energy: -302.581
where: short stacking energy: -116.803
Base-Backbone interact. energy: -0.068
local terms energy: -111.985076
where:
bonds (distance) C4'-P energy: -19.500
bonds (distance) P-C4' energy: -17.149
flat angles C4'-P-C4' energy: -23.260
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -33.104
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: 6, replica: 3
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -367.848254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.848254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.533037 (E_RNA)
where:
Base-Base interactions energy: -266.407
where: short stacking energy: -97.852
Base-Backbone interact. energy: -0.283
local terms energy: -109.843763
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -24.197
flat angles C4'-P-C4' energy: -24.226
flat angles P-C4'-P energy: -10.703
tors. eta vs tors. theta energy: -32.346
Dist. restrs. and SS energy: 8.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 174
Temperature: 1.285714
Total energy: -386.007875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.007875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.712471 (E_RNA)
where:
Base-Base interactions energy: -277.239
where: short stacking energy: -100.515
Base-Backbone interact. energy: 0.133
local terms energy: -114.606946
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -21.931
flat angles C4'-P-C4' energy: -19.694
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -31.545
Dist. restrs. and SS energy: 5.705 (S_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: 174
Temperature: 1.350000
Total energy: -293.690683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.690683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.107730 (E_RNA)
where:
Base-Base interactions energy: -210.460
where: short stacking energy: -75.306
Base-Backbone interact. energy: 0.832
local terms energy: -104.633308
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -22.491
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -16.603
Dist. restrs. and SS energy: 19.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -527.798662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.798662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.183271 (E_RNA)
where:
Base-Base interactions energy: -384.361
where: short stacking energy: -145.068
Base-Backbone interact. energy: -0.001
local terms energy: -143.820955
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -22.584
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -47.748
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: 2, replica: 5
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -530.205624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.205624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.556444 (E_RNA)
where:
Base-Base interactions energy: -372.425
where: short stacking energy: -136.184
Base-Backbone interact. energy: -0.001
local terms energy: -158.129873
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -523.233906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.233906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.850604 (E_RNA)
where:
Base-Base interactions energy: -375.216
where: short stacking energy: -144.179
Base-Backbone interact. energy: -0.002
local terms energy: -148.632603
where:
bonds (distance) C4'-P energy: -20.365
bonds (distance) P-C4' energy: -24.421
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -47.964
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -463.936079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.936079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.333636 (E_RNA)
where:
Base-Base interactions energy: -340.914
where: short stacking energy: -125.493
Base-Backbone interact. energy: -0.676
local terms energy: -124.743333
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -16.250
tors. eta vs tors. theta energy: -40.794
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -406.192441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.192441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.945044 (E_RNA)
where:
Base-Base interactions energy: -293.627
where: short stacking energy: -100.063
Base-Backbone interact. energy: -1.228
local terms energy: -116.089945
where:
bonds (distance) C4'-P energy: -23.301
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -20.243
flat angles P-C4'-P energy: -16.264
tors. eta vs tors. theta energy: -32.968
Dist. restrs. and SS energy: 4.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -391.936272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.936272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.786091 (E_RNA)
where:
Base-Base interactions energy: -273.238
where: short stacking energy: -101.960
Base-Backbone interact. energy: -0.435
local terms energy: -126.113825
where:
bonds (distance) C4'-P energy: -18.140
bonds (distance) P-C4' energy: -27.813
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -29.877
Dist. restrs. and SS energy: 7.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 175
Temperature: 1.285714
Total energy: -380.803372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.803372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.328363 (E_RNA)
where:
Base-Base interactions energy: -287.219
where: short stacking energy: -105.895
Base-Backbone interact. energy: -0.087
local terms energy: -98.022184
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -18.752
flat angles P-C4'-P energy: -7.409
tors. eta vs tors. theta energy: -29.422
Dist. restrs. and SS energy: 4.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -308.305841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.305841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.369050 (E_RNA)
where:
Base-Base interactions energy: -216.511
where: short stacking energy: -70.832
Base-Backbone interact. energy: 0.759
local terms energy: -102.994773
where:
bonds (distance) C4'-P energy: -14.877
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -23.859
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -23.191
Dist. restrs. and SS energy: 10.063 (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: 5
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -532.394791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.878025 (E_RNA)
where:
Base-Base interactions energy: -378.384
where: short stacking energy: -142.807
Base-Backbone interact. energy: -0.002
local terms energy: -154.491989
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -45.771
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -521.719058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.719058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.322229 (E_RNA)
where:
Base-Base interactions energy: -379.376
where: short stacking energy: -148.355
Base-Backbone interact. energy: -0.000
local terms energy: -142.945463
where:
bonds (distance) C4'-P energy: -30.472
bonds (distance) P-C4' energy: -24.131
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -14.893
tors. eta vs tors. theta energy: -46.005
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -515.349978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.349978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.739591 (E_RNA)
where:
Base-Base interactions energy: -367.235
where: short stacking energy: -143.137
Base-Backbone interact. energy: -0.182
local terms energy: -148.323045
where:
bonds (distance) C4'-P energy: -20.025
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -48.277
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: 2
=====================================
Write number: 176
Temperature: 1.092857
Total energy: -457.130148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.130148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.174154 (E_RNA)
where:
Base-Base interactions energy: -341.098
where: short stacking energy: -125.148
Base-Backbone interact. energy: -0.166
local terms energy: -118.910059
where:
bonds (distance) C4'-P energy: -16.985
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -24.040
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -40.456
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: 5, replica: 3
=====================================
Write number: 176
Temperature: 1.157143
Total energy: -404.974725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.974725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.311208 (E_RNA)
where:
Base-Base interactions energy: -297.198
where: short stacking energy: -101.843
Base-Backbone interact. energy: -0.356
local terms energy: -116.756892
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -23.772
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -28.847
Dist. restrs. and SS energy: 9.336 (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: 1
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -384.578445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.578445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.989861 (E_RNA)
where:
Base-Base interactions energy: -285.715
where: short stacking energy: -107.172
Base-Backbone interact. energy: 0.078
local terms energy: -103.353574
where:
bonds (distance) C4'-P energy: -20.835
bonds (distance) P-C4' energy: -15.831
flat angles C4'-P-C4' energy: -18.751
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: -29.872
Dist. restrs. and SS energy: 4.411 (S_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: 176
Temperature: 1.285714
Total energy: -372.930103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.930103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.175304 (E_RNA)
where:
Base-Base interactions energy: -276.452
where: short stacking energy: -95.956
Base-Backbone interact. energy: 0.627
local terms energy: -102.350859
where:
bonds (distance) C4'-P energy: -12.296
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -24.615
flat angles P-C4'-P energy: -12.024
tors. eta vs tors. theta energy: -30.898
Dist. restrs. and SS energy: 5.245 (S_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: 176
Temperature: 1.350000
Total energy: -311.560220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.560220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.519392 (E_RNA)
where:
Base-Base interactions energy: -230.919
where: short stacking energy: -76.704
Base-Backbone interact. energy: -0.530
local terms energy: -92.723839
where:
bonds (distance) C4'-P energy: -17.304
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -18.437
flat angles P-C4'-P energy: -3.277
tors. eta vs tors. theta energy: -27.359
Dist. restrs. and SS energy: 11.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -531.683188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.683188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.785334 (E_RNA)
where:
Base-Base interactions energy: -385.404
where: short stacking energy: -144.779
Base-Backbone interact. energy: -0.001
local terms energy: -146.380842
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -26.607
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -522.983322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.983322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.309174 (E_RNA)
where:
Base-Base interactions energy: -372.585
where: short stacking energy: -142.554
Base-Backbone interact. energy: -0.001
local terms energy: -150.724071
where:
bonds (distance) C4'-P energy: -21.725
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -25.320
tors. eta vs tors. theta energy: -46.493
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: 3, replica: 4
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -508.971452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.971452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.498983 (E_RNA)
where:
Base-Base interactions energy: -358.588
where: short stacking energy: -136.250
Base-Backbone interact. energy: -0.004
local terms energy: -151.382310
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -25.984
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -47.922
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -400.844808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.844808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.616093 (E_RNA)
where:
Base-Base interactions energy: -291.234
where: short stacking energy: -106.060
Base-Backbone interact. energy: 1.066
local terms energy: -119.447618
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -22.617
flat angles C4'-P-C4' energy: -26.208
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -33.814
Dist. restrs. and SS energy: 8.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 177
Temperature: 1.157143
Total energy: -439.759895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.759895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.333045 (E_RNA)
where:
Base-Base interactions energy: -327.222
where: short stacking energy: -116.143
Base-Backbone interact. energy: -0.280
local terms energy: -116.831182
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -17.937
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -38.236
Dist. restrs. and SS energy: 4.573 (S_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: 177
Temperature: 1.221429
Total energy: -389.828879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.828879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.162146 (E_RNA)
where:
Base-Base interactions energy: -281.551
where: short stacking energy: -102.613
Base-Backbone interact. energy: 0.652
local terms energy: -114.263634
where:
bonds (distance) C4'-P energy: -17.916
bonds (distance) P-C4' energy: -23.768
flat angles C4'-P-C4' energy: -24.390
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -31.441
Dist. restrs. and SS energy: 5.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 177
Temperature: 1.285714
Total energy: -375.984598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.984598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.865501 (E_RNA)
where:
Base-Base interactions energy: -272.064
where: short stacking energy: -95.108
Base-Backbone interact. energy: -0.003
local terms energy: -111.798896
where:
bonds (distance) C4'-P energy: -17.984
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -16.983
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -29.431
Dist. restrs. and SS energy: 7.881 (S_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: 177
Temperature: 1.350000
Total energy: -326.272969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.272969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.262010 (E_RNA)
where:
Base-Base interactions energy: -242.987
where: short stacking energy: -86.410
Base-Backbone interact. energy: -0.203
local terms energy: -93.071275
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -19.329
flat angles C4'-P-C4' energy: -15.206
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -22.973
Dist. restrs. and SS energy: 9.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -535.176269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.176269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.946590 (E_RNA)
where:
Base-Base interactions energy: -380.554
where: short stacking energy: -149.885
Base-Backbone interact. energy: -0.002
local terms energy: -155.391189
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -28.853
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -45.185
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: 2, replica: 5
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -527.691122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.691122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.059502 (E_RNA)
where:
Base-Base interactions energy: -374.132
where: short stacking energy: -142.571
Base-Backbone interact. energy: -0.001
local terms energy: -153.926194
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -48.829
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -499.372692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.372692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.522636 (E_RNA)
where:
Base-Base interactions energy: -364.337
where: short stacking energy: -139.071
Base-Backbone interact. energy: -0.290
local terms energy: -135.895457
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -20.831
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -45.868
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: 4, replica: 3
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -400.150447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.150447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.334905 (E_RNA)
where:
Base-Base interactions energy: -292.659
where: short stacking energy: -100.422
Base-Backbone interact. energy: 0.339
local terms energy: -116.014348
where:
bonds (distance) C4'-P energy: -24.023
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -20.865
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -34.834
Dist. restrs. and SS energy: 8.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -399.537450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.537450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.054235 (E_RNA)
where:
Base-Base interactions energy: -290.694
where: short stacking energy: -108.300
Base-Backbone interact. energy: -0.096
local terms energy: -113.263863
where:
bonds (distance) C4'-P energy: -25.686
bonds (distance) P-C4' energy: -21.667
flat angles C4'-P-C4' energy: -27.461
flat angles P-C4'-P energy: -6.611
tors. eta vs tors. theta energy: -31.839
Dist. restrs. and SS energy: 4.517 (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: 2
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -434.193004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.193004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.632353 (E_RNA)
where:
Base-Base interactions energy: -326.477
where: short stacking energy: -116.819
Base-Backbone interact. energy: -0.251
local terms energy: -109.904734
where:
bonds (distance) C4'-P energy: -4.276
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -23.036
flat angles P-C4'-P energy: -17.276
tors. eta vs tors. theta energy: -39.122
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -398.706003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.706003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.676614 (E_RNA)
where:
Base-Base interactions energy: -285.172
where: short stacking energy: -99.740
Base-Backbone interact. energy: -0.293
local terms energy: -118.211289
where:
bonds (distance) C4'-P energy: -13.561
bonds (distance) P-C4' energy: -23.063
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -35.008
Dist. restrs. and SS energy: 4.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -313.534518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.534518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.730775 (E_RNA)
where:
Base-Base interactions energy: -223.624
where: short stacking energy: -79.183
Base-Backbone interact. energy: -0.498
local terms energy: -102.609033
where:
bonds (distance) C4'-P energy: -21.910
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -19.715
flat angles P-C4'-P energy: -14.554
tors. eta vs tors. theta energy: -23.489
Dist. restrs. and SS energy: 13.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -523.218815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.218815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.971694 (E_RNA)
where:
Base-Base interactions energy: -372.918
where: short stacking energy: -139.692
Base-Backbone interact. energy: -0.165
local terms energy: -150.888761
where:
bonds (distance) C4'-P energy: -24.311
bonds (distance) P-C4' energy: -31.488
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -47.112
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: 4
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -510.888499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.888499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.277777 (E_RNA)
where:
Base-Base interactions energy: -367.606
where: short stacking energy: -139.257
Base-Backbone interact. energy: -0.291
local terms energy: -143.380813
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -48.631
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: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -522.721213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.721213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.988531 (E_RNA)
where:
Base-Base interactions energy: -380.448
where: short stacking energy: -153.556
Base-Backbone interact. energy: -0.000
local terms energy: -142.539797
where:
bonds (distance) C4'-P energy: -15.797
bonds (distance) P-C4' energy: -27.227
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -47.686
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: 6
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -421.895570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.895570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.110599 (E_RNA)
where:
Base-Base interactions energy: -301.138
where: short stacking energy: -99.775
Base-Backbone interact. energy: -0.506
local terms energy: -124.466725
where:
bonds (distance) C4'-P energy: -21.625
bonds (distance) P-C4' energy: -23.562
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -28.622
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -396.319005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.319005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.838424 (E_RNA)
where:
Base-Base interactions energy: -292.206
where: short stacking energy: -96.554
Base-Backbone interact. energy: -0.347
local terms energy: -109.286252
where:
bonds (distance) C4'-P energy: -19.608
bonds (distance) P-C4' energy: -22.274
flat angles C4'-P-C4' energy: -25.604
flat angles P-C4'-P energy: -10.641
tors. eta vs tors. theta energy: -31.159
Dist. restrs. and SS energy: 5.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -455.033860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.033860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.932452 (E_RNA)
where:
Base-Base interactions energy: -318.148
where: short stacking energy: -115.613
Base-Backbone interact. energy: -0.447
local terms energy: -139.337803
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -20.544
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -40.080
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: 7, replica: 1
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -378.880072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.880072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.772750 (E_RNA)
where:
Base-Base interactions energy: -276.639
where: short stacking energy: -107.443
Base-Backbone interact. energy: -0.050
local terms energy: -106.083048
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -24.407
flat angles C4'-P-C4' energy: -16.673
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -32.127
Dist. restrs. and SS energy: 3.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -332.596786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.596786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.971399 (E_RNA)
where:
Base-Base interactions energy: -239.690
where: short stacking energy: -79.111
Base-Backbone interact. energy: -0.216
local terms energy: -107.064564
where:
bonds (distance) C4'-P energy: -15.254
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -24.013
flat angles P-C4'-P energy: -13.087
tors. eta vs tors. theta energy: -27.623
Dist. restrs. and SS energy: 14.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -532.953497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.953497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.111586 (E_RNA)
where:
Base-Base interactions energy: -379.144
where: short stacking energy: -141.609
Base-Backbone interact. energy: -0.001
local terms energy: -153.967045
where:
bonds (distance) C4'-P energy: -24.812
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -47.154
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: 7
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -528.419475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.419475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.481690 (E_RNA)
where:
Base-Base interactions energy: -382.227
where: short stacking energy: -143.324
Base-Backbone interact. energy: -0.001
local terms energy: -146.254230
where:
bonds (distance) C4'-P energy: -23.716
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -46.968
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: 5
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -519.276741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.276741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.654309 (E_RNA)
where:
Base-Base interactions energy: -372.665
where: short stacking energy: -141.307
Base-Backbone interact. energy: -0.016
local terms energy: -146.973825
where:
bonds (distance) C4'-P energy: -27.310
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -47.603
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: 4, replica: 6
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -412.129503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.129503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.981272 (E_RNA)
where:
Base-Base interactions energy: -293.398
where: short stacking energy: -113.876
Base-Backbone interact. energy: 0.089
local terms energy: -122.671958
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -26.860
flat angles P-C4'-P energy: -18.904
tors. eta vs tors. theta energy: -30.544
Dist. restrs. and SS energy: 3.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -431.077857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.077857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.285841 (E_RNA)
where:
Base-Base interactions energy: -320.199
where: short stacking energy: -118.724
Base-Backbone interact. energy: 2.406
local terms energy: -115.492294
where:
bonds (distance) C4'-P energy: -20.997
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -23.127
flat angles P-C4'-P energy: -18.404
tors. eta vs tors. theta energy: -37.058
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -388.800213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.800213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.455773 (E_RNA)
where:
Base-Base interactions energy: -278.163
where: short stacking energy: -106.340
Base-Backbone interact. energy: -1.709
local terms energy: -116.583913
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -29.460
Dist. restrs. and SS energy: 7.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -375.254881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.254881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.456072 (E_RNA)
where:
Base-Base interactions energy: -266.612
where: short stacking energy: -100.360
Base-Backbone interact. energy: -0.683
local terms energy: -112.161226
where:
bonds (distance) C4'-P energy: -15.447
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -24.802
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -31.369
Dist. restrs. and SS energy: 4.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -325.495606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.495606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.151104 (E_RNA)
where:
Base-Base interactions energy: -220.369
where: short stacking energy: -85.043
Base-Backbone interact. energy: -0.338
local terms energy: -117.443771
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -22.928
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -25.859
Dist. restrs. and SS energy: 12.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -529.692202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.692202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.959111 (E_RNA)
where:
Base-Base interactions energy: -373.361
where: short stacking energy: -145.185
Base-Backbone interact. energy: -0.001
local terms energy: -156.597104
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -27.751
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -525.822771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.822771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.992385 (E_RNA)
where:
Base-Base interactions energy: -370.579
where: short stacking energy: -143.604
Base-Backbone interact. energy: -0.001
local terms energy: -155.412588
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -24.715
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -25.320
tors. eta vs tors. theta energy: -47.125
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -518.217283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.217283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.681659 (E_RNA)
where:
Base-Base interactions energy: -375.338
where: short stacking energy: -144.769
Base-Backbone interact. energy: -0.001
local terms energy: -143.342984
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -469.600659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.600659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.340916 (E_RNA)
where:
Base-Base interactions energy: -338.358
where: short stacking energy: -119.569
Base-Backbone interact. energy: -0.325
local terms energy: -131.658174
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -38.619
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -419.685052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.685052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.642857 (E_RNA)
where:
Base-Base interactions energy: -305.682
where: short stacking energy: -115.944
Base-Backbone interact. energy: -0.272
local terms energy: -116.688383
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -22.233
flat angles C4'-P-C4' energy: -26.940
flat angles P-C4'-P energy: -13.958
tors. eta vs tors. theta energy: -29.931
Dist. restrs. and SS energy: 2.958 (S_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: -373.452617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.452617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.294990 (E_RNA)
where:
Base-Base interactions energy: -274.116
where: short stacking energy: -85.639
Base-Backbone interact. energy: -0.071
local terms energy: -109.107888
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -17.274
flat angles P-C4'-P energy: -14.556
tors. eta vs tors. theta energy: -28.846
Dist. restrs. and SS energy: 9.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 181
Temperature: 1.285714
Total energy: -392.385258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.385258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.554123 (E_RNA)
where:
Base-Base interactions energy: -290.127
where: short stacking energy: -98.306
Base-Backbone interact. energy: -0.181
local terms energy: -105.246838
where:
bonds (distance) C4'-P energy: -18.974
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -22.404
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -28.860
Dist. restrs. and SS energy: 3.169 (S_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: 181
Temperature: 1.350000
Total energy: -326.646123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.646123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.678988 (E_RNA)
where:
Base-Base interactions energy: -240.438
where: short stacking energy: -83.158
Base-Backbone interact. energy: -0.344
local terms energy: -100.896942
where:
bonds (distance) C4'-P energy: -20.764
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -23.314
flat angles P-C4'-P energy: -6.627
tors. eta vs tors. theta energy: -28.439
Dist. restrs. and SS energy: 15.033 (S_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: 182
Temperature: 0.900000
Total energy: -526.786734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.786734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.687112 (E_RNA)
where:
Base-Base interactions energy: -376.858
where: short stacking energy: -145.767
Base-Backbone interact. energy: -0.003
local terms energy: -150.826751
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -26.975
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -44.956
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -519.303546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.303546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.644714 (E_RNA)
where:
Base-Base interactions energy: -374.302
where: short stacking energy: -142.015
Base-Backbone interact. energy: -0.001
local terms energy: -145.342285
where:
bonds (distance) C4'-P energy: -20.951
bonds (distance) P-C4' energy: -22.658
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -47.515
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -522.570086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.570086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.653853 (E_RNA)
where:
Base-Base interactions energy: -368.893
where: short stacking energy: -143.875
Base-Backbone interact. energy: -0.004
local terms energy: -153.756736
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -25.425
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -47.885
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: 2
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -457.888188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.888188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.720121 (E_RNA)
where:
Base-Base interactions energy: -333.319
where: short stacking energy: -119.958
Base-Backbone interact. energy: 1.151
local terms energy: -126.551814
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -23.942
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -36.032
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -436.684083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.684083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.252310 (E_RNA)
where:
Base-Base interactions energy: -309.982
where: short stacking energy: -114.188
Base-Backbone interact. energy: -0.438
local terms energy: -128.831823
where:
bonds (distance) C4'-P energy: -17.565
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -31.862
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -373.990746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.990746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.256161 (E_RNA)
where:
Base-Base interactions energy: -276.346
where: short stacking energy: -95.225
Base-Backbone interact. energy: 0.141
local terms energy: -107.051360
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -19.396
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -27.082
Dist. restrs. and SS energy: 9.265 (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: 182
Temperature: 1.285714
Total energy: -381.298100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.298100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.470323 (E_RNA)
where:
Base-Base interactions energy: -271.954
where: short stacking energy: -89.346
Base-Backbone interact. energy: -0.083
local terms energy: -115.433420
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -20.031
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: -29.327
Dist. restrs. and SS energy: 6.172 (S_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: 182
Temperature: 1.350000
Total energy: -309.028286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.028286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.673406 (E_RNA)
where:
Base-Base interactions energy: -219.650
where: short stacking energy: -88.199
Base-Backbone interact. energy: -0.459
local terms energy: -111.563764
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -19.385
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -14.824
tors. eta vs tors. theta energy: -27.816
Dist. restrs. and SS energy: 22.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -528.478923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.478923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.988402 (E_RNA)
where:
Base-Base interactions energy: -380.871
where: short stacking energy: -152.552
Base-Backbone interact. energy: -0.002
local terms energy: -148.115458
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -45.796
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -521.244885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.244885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.611134 (E_RNA)
where:
Base-Base interactions energy: -369.838
where: short stacking energy: -139.871
Base-Backbone interact. energy: -0.165
local terms energy: -151.607524
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -47.594
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: 4
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -518.810178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.810178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.013195 (E_RNA)
where:
Base-Base interactions energy: -366.189
where: short stacking energy: -139.041
Base-Backbone interact. energy: -0.003
local terms energy: -152.820914
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -28.157
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -46.169
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 183
Temperature: 1.092857
Total energy: -459.825213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.825213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.556618 (E_RNA)
where:
Base-Base interactions energy: -331.275
where: short stacking energy: -113.558
Base-Backbone interact. energy: -0.578
local terms energy: -128.704062
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -20.224
tors. eta vs tors. theta energy: -34.032
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: 5, replica: 6
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -415.600847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.600847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.412683 (E_RNA)
where:
Base-Base interactions energy: -301.317
where: short stacking energy: -106.478
Base-Backbone interact. energy: -0.187
local terms energy: -116.909309
where:
bonds (distance) C4'-P energy: -23.757
bonds (distance) P-C4' energy: -19.569
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -17.442
tors. eta vs tors. theta energy: -32.363
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -390.683458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.683458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.940647 (E_RNA)
where:
Base-Base interactions energy: -294.393
where: short stacking energy: -108.401
Base-Backbone interact. energy: 0.467
local terms energy: -105.014423
where:
bonds (distance) C4'-P energy: -18.091
bonds (distance) P-C4' energy: -21.511
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -18.520
tors. eta vs tors. theta energy: -30.213
Dist. restrs. and SS energy: 8.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -370.862674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.862674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.239847 (E_RNA)
where:
Base-Base interactions energy: -278.048
where: short stacking energy: -98.733
Base-Backbone interact. energy: -0.234
local terms energy: -97.957251
where:
bonds (distance) C4'-P energy: -13.978
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -20.251
flat angles P-C4'-P energy: -15.197
tors. eta vs tors. theta energy: -25.789
Dist. restrs. and SS energy: 5.377 (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: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -330.006093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.006093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.575149 (E_RNA)
where:
Base-Base interactions energy: -246.380
where: short stacking energy: -90.491
Base-Backbone interact. energy: 1.110
local terms energy: -100.304959
where:
bonds (distance) C4'-P energy: -12.272
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -20.405
flat angles P-C4'-P energy: -15.342
tors. eta vs tors. theta energy: -30.935
Dist. restrs. and SS energy: 15.569 (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: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -518.555941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.555941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.840044 (E_RNA)
where:
Base-Base interactions energy: -373.608
where: short stacking energy: -145.694
Base-Backbone interact. energy: -0.004
local terms energy: -145.227297
where:
bonds (distance) C4'-P energy: -21.791
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -23.688
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -517.729550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.729550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.244937 (E_RNA)
where:
Base-Base interactions energy: -370.187
where: short stacking energy: -138.039
Base-Backbone interact. energy: -0.001
local terms energy: -148.056320
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -17.590
tors. eta vs tors. theta energy: -48.784
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -510.958099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.958099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.532809 (E_RNA)
where:
Base-Base interactions energy: -367.196
where: short stacking energy: -140.241
Base-Backbone interact. energy: -0.592
local terms energy: -143.744640
where:
bonds (distance) C4'-P energy: -22.570
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -27.328
flat angles P-C4'-P energy: -26.011
tors. eta vs tors. theta energy: -47.456
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -458.600919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.600919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.226562 (E_RNA)
where:
Base-Base interactions energy: -337.161
where: short stacking energy: -122.159
Base-Backbone interact. energy: -0.760
local terms energy: -121.305783
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -14.248
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -36.764
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -400.863455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.863455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.402942 (E_RNA)
where:
Base-Base interactions energy: -288.395
where: short stacking energy: -104.686
Base-Backbone interact. energy: -0.067
local terms energy: -119.940901
where:
bonds (distance) C4'-P energy: -20.930
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -23.681
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -31.993
Dist. restrs. and SS energy: 7.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -412.501502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.501502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.223437 (E_RNA)
where:
Base-Base interactions energy: -293.704
where: short stacking energy: -116.631
Base-Backbone interact. energy: 0.829
local terms energy: -124.347897
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -33.889
Dist. restrs. and SS energy: 4.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 184
Temperature: 1.285714
Total energy: -352.823454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.823454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.924945 (E_RNA)
where:
Base-Base interactions energy: -250.439
where: short stacking energy: -96.289
Base-Backbone interact. energy: -0.002
local terms energy: -109.483100
where:
bonds (distance) C4'-P energy: -18.030
bonds (distance) P-C4' energy: -21.723
flat angles C4'-P-C4' energy: -20.207
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -31.550
Dist. restrs. and SS energy: 7.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -338.261809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.261809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.876114 (E_RNA)
where:
Base-Base interactions energy: -249.608
where: short stacking energy: -87.126
Base-Backbone interact. energy: -0.185
local terms energy: -96.083111
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -21.474
flat angles C4'-P-C4' energy: -16.563
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -22.307
Dist. restrs. and SS energy: 7.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -531.333620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.333620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.454358 (E_RNA)
where:
Base-Base interactions energy: -382.456
where: short stacking energy: -147.439
Base-Backbone interact. energy: -0.003
local terms energy: -148.995834
where:
bonds (distance) C4'-P energy: -27.777
bonds (distance) P-C4' energy: -21.305
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -519.627153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.627153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.801310 (E_RNA)
where:
Base-Base interactions energy: -373.862
where: short stacking energy: -136.805
Base-Backbone interact. energy: -0.000
local terms energy: -145.939023
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -21.749
flat angles C4'-P-C4' energy: -26.151
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -45.798
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -514.143672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.143672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.315163 (E_RNA)
where:
Base-Base interactions energy: -370.391
where: short stacking energy: -141.113
Base-Backbone interact. energy: -0.046
local terms energy: -144.084007
where:
bonds (distance) C4'-P energy: -23.294
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -24.311
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 185
Temperature: 1.092857
Total energy: -468.526647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.526647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.140208 (E_RNA)
where:
Base-Base interactions energy: -345.060
where: short stacking energy: -123.280
Base-Backbone interact. energy: -0.678
local terms energy: -123.402851
where:
bonds (distance) C4'-P energy: -25.235
bonds (distance) P-C4' energy: -22.412
flat angles C4'-P-C4' energy: -25.233
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -33.037
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: 5, replica: 1
=====================================
Write number: 185
Temperature: 1.157143
Total energy: -396.583237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.583237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.121374 (E_RNA)
where:
Base-Base interactions energy: -275.843
where: short stacking energy: -100.974
Base-Backbone interact. energy: -0.004
local terms energy: -124.274577
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -21.486
flat angles P-C4'-P energy: -16.821
tors. eta vs tors. theta energy: -29.436
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: 6, replica: 8
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -369.099931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.099931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.532303 (E_RNA)
where:
Base-Base interactions energy: -279.068
where: short stacking energy: -95.687
Base-Backbone interact. energy: -0.020
local terms energy: -99.444323
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -15.162
flat angles C4'-P-C4' energy: -9.735
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -28.737
Dist. restrs. and SS energy: 9.432 (S_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: 185
Temperature: 1.285714
Total energy: -410.217406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.217406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.874855 (E_RNA)
where:
Base-Base interactions energy: -297.406
where: short stacking energy: -105.150
Base-Backbone interact. energy: 4.103
local terms energy: -121.572223
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -24.576
flat angles C4'-P-C4' energy: -27.055
flat angles P-C4'-P energy: -15.914
tors. eta vs tors. theta energy: -34.135
Dist. restrs. and SS energy: 4.657 (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: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -329.779633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.779633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.970563 (E_RNA)
where:
Base-Base interactions energy: -240.665
where: short stacking energy: -88.844
Base-Backbone interact. energy: -1.489
local terms energy: -92.817117
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -26.091
flat angles P-C4'-P energy: -2.882
tors. eta vs tors. theta energy: -22.260
Dist. restrs. and SS energy: 5.191 (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: 186
Temperature: 0.900000
Total energy: -530.466547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.466547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.130617 (E_RNA)
where:
Base-Base interactions energy: -371.338
where: short stacking energy: -149.237
Base-Backbone interact. energy: -0.002
local terms energy: -159.790961
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -30.675
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -47.097
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: 2, replica: 7
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -530.486360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.486360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.273556 (E_RNA)
where:
Base-Base interactions energy: -382.593
where: short stacking energy: -144.637
Base-Backbone interact. energy: -0.001
local terms energy: -148.680062
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -29.909
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -48.166
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -509.959894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.959894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.295174 (E_RNA)
where:
Base-Base interactions energy: -375.678
where: short stacking energy: -141.821
Base-Backbone interact. energy: -0.001
local terms energy: -134.993484
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -26.812
flat angles P-C4'-P energy: -13.269
tors. eta vs tors. theta energy: -45.961
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -471.403997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.403997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.727411 (E_RNA)
where:
Base-Base interactions energy: -347.590
where: short stacking energy: -129.080
Base-Backbone interact. energy: -0.614
local terms energy: -123.523210
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -12.618
tors. eta vs tors. theta energy: -36.226
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -392.483684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.483684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.898129 (E_RNA)
where:
Base-Base interactions energy: -281.086
where: short stacking energy: -102.796
Base-Backbone interact. energy: -0.944
local terms energy: -116.867698
where:
bonds (distance) C4'-P energy: -16.807
bonds (distance) P-C4' energy: -27.682
flat angles C4'-P-C4' energy: -26.389
flat angles P-C4'-P energy: -12.848
tors. eta vs tors. theta energy: -33.142
Dist. restrs. and SS energy: 6.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -393.055935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.055935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.960878 (E_RNA)
where:
Base-Base interactions energy: -290.199
where: short stacking energy: -103.579
Base-Backbone interact. energy: 0.869
local terms energy: -108.629991
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -18.700
flat angles P-C4'-P energy: -15.392
tors. eta vs tors. theta energy: -29.763
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -396.001126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.001126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.722514 (E_RNA)
where:
Base-Base interactions energy: -297.769
where: short stacking energy: -104.437
Base-Backbone interact. energy: -0.139
local terms energy: -100.814653
where:
bonds (distance) C4'-P energy: -10.970
bonds (distance) P-C4' energy: -18.905
flat angles C4'-P-C4' energy: -22.821
flat angles P-C4'-P energy: -17.570
tors. eta vs tors. theta energy: -30.549
Dist. restrs. and SS energy: 2.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -355.788696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.788696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.500024 (E_RNA)
where:
Base-Base interactions energy: -252.603
where: short stacking energy: -88.776
Base-Backbone interact. energy: 0.972
local terms energy: -109.868657
where:
bonds (distance) C4'-P energy: -23.584
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -22.128
flat angles P-C4'-P energy: -12.145
tors. eta vs tors. theta energy: -24.136
Dist. restrs. and SS energy: 5.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -537.179574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.179574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.956681 (E_RNA)
where:
Base-Base interactions energy: -377.711
where: short stacking energy: -144.107
Base-Backbone interact. energy: -0.000
local terms energy: -160.245130
where:
bonds (distance) C4'-P energy: -27.040
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 0.777 (S_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: 187
Temperature: 0.964286
Total energy: -516.634984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.634984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.900253 (E_RNA)
where:
Base-Base interactions energy: -384.448
where: short stacking energy: -148.537
Base-Backbone interact. energy: -0.001
local terms energy: -132.451375
where:
bonds (distance) C4'-P energy: -14.431
bonds (distance) P-C4' energy: -22.582
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -45.050
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: 4
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -532.928980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.928980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.116231 (E_RNA)
where:
Base-Base interactions energy: -381.728
where: short stacking energy: -139.608
Base-Backbone interact. energy: -0.001
local terms energy: -151.965071
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -46.219
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -463.145928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.145928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.552852 (E_RNA)
where:
Base-Base interactions energy: -336.702
where: short stacking energy: -113.242
Base-Backbone interact. energy: -1.071
local terms energy: -125.779383
where:
bonds (distance) C4'-P energy: -23.132
bonds (distance) P-C4' energy: -20.529
flat angles C4'-P-C4' energy: -23.836
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -36.459
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -398.148595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.148595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.462080 (E_RNA)
where:
Base-Base interactions energy: -295.858
where: short stacking energy: -105.981
Base-Backbone interact. energy: -0.697
local terms energy: -106.906798
where:
bonds (distance) C4'-P energy: -18.247
bonds (distance) P-C4' energy: -15.526
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -15.143
tors. eta vs tors. theta energy: -30.618
Dist. restrs. and SS energy: 5.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -379.521660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.521660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.758424 (E_RNA)
where:
Base-Base interactions energy: -288.897
where: short stacking energy: -104.590
Base-Backbone interact. energy: 0.595
local terms energy: -97.456676
where:
bonds (distance) C4'-P energy: -10.625
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -20.461
flat angles P-C4'-P energy: -10.854
tors. eta vs tors. theta energy: -31.904
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: 6
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -401.812573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.812573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.089734 (E_RNA)
where:
Base-Base interactions energy: -296.887
where: short stacking energy: -111.399
Base-Backbone interact. energy: 0.251
local terms energy: -108.453715
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -12.893
flat angles C4'-P-C4' energy: -24.154
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -33.452
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: 8, replica: 3
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -364.813117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.813117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.979520 (E_RNA)
where:
Base-Base interactions energy: -263.973
where: short stacking energy: -91.255
Base-Backbone interact. energy: 2.836
local terms energy: -112.841968
where:
bonds (distance) C4'-P energy: -17.877
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -23.110
flat angles P-C4'-P energy: -20.185
tors. eta vs tors. theta energy: -25.720
Dist. restrs. and SS energy: 9.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -525.982890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.982890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.921456 (E_RNA)
where:
Base-Base interactions energy: -367.583
where: short stacking energy: -139.371
Base-Backbone interact. energy: -0.001
local terms energy: -159.337274
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -521.368346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.368346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.040586 (E_RNA)
where:
Base-Base interactions energy: -379.985
where: short stacking energy: -145.806
Base-Backbone interact. energy: -0.002
local terms energy: -142.053820
where:
bonds (distance) C4'-P energy: -26.544
bonds (distance) P-C4' energy: -16.897
flat angles C4'-P-C4' energy: -26.412
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -48.211
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -513.307257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.307257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.736097 (E_RNA)
where:
Base-Base interactions energy: -370.538
where: short stacking energy: -142.736
Base-Backbone interact. energy: -0.001
local terms energy: -143.932539
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -27.834
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -461.494648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.494648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.729269 (E_RNA)
where:
Base-Base interactions energy: -337.118
where: short stacking energy: -113.869
Base-Backbone interact. energy: 2.047
local terms energy: -126.658117
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -36.371
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: 1
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -413.149173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.149173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.349247 (E_RNA)
where:
Base-Base interactions energy: -291.429
where: short stacking energy: -115.983
Base-Backbone interact. energy: -0.021
local terms energy: -125.899639
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -23.799
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -32.917
Dist. restrs. and SS energy: 4.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -431.231595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.231595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.441703 (E_RNA)
where:
Base-Base interactions energy: -315.937
where: short stacking energy: -108.859
Base-Backbone interact. energy: 0.408
local terms energy: -120.913107
where:
bonds (distance) C4'-P energy: -20.545
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -24.154
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -33.493
Dist. restrs. and SS energy: 5.210 (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: 3
=====================================
Write number: 188
Temperature: 1.285714
Total energy: -354.293889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.293889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.013077 (E_RNA)
where:
Base-Base interactions energy: -247.443
where: short stacking energy: -82.188
Base-Backbone interact. energy: 0.550
local terms energy: -114.120328
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -23.853
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -30.247
Dist. restrs. and SS energy: 6.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -391.233855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.233855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.805470 (E_RNA)
where:
Base-Base interactions energy: -278.674
where: short stacking energy: -97.643
Base-Backbone interact. energy: -0.587
local terms energy: -115.544638
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -19.938
flat angles C4'-P-C4' energy: -25.275
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -31.825
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -523.215147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.215147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.372545 (E_RNA)
where:
Base-Base interactions energy: -377.702
where: short stacking energy: -143.224
Base-Backbone interact. energy: -0.040
local terms energy: -145.630737
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -44.269
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: 4
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -505.851072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.851072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.383826 (E_RNA)
where:
Base-Base interactions energy: -360.531
where: short stacking energy: -133.729
Base-Backbone interact. energy: -0.002
local terms energy: -145.851174
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -25.522
tors. eta vs tors. theta energy: -43.081
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -511.874325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.874325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.280369 (E_RNA)
where:
Base-Base interactions energy: -368.671
where: short stacking energy: -140.131
Base-Backbone interact. energy: -0.001
local terms energy: -143.607858
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -24.334
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -45.634
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: 4, replica: 2
=====================================
Write number: 189
Temperature: 1.092857
Total energy: -452.984084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.984084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.404918 (E_RNA)
where:
Base-Base interactions energy: -325.849
where: short stacking energy: -107.826
Base-Backbone interact. energy: -0.229
local terms energy: -127.326774
where:
bonds (distance) C4'-P energy: -23.600
bonds (distance) P-C4' energy: -25.886
flat angles C4'-P-C4' energy: -25.151
flat angles P-C4'-P energy: -15.899
tors. eta vs tors. theta energy: -36.790
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: 1
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -412.229562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.229562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.491229 (E_RNA)
where:
Base-Base interactions energy: -287.890
where: short stacking energy: -99.770
Base-Backbone interact. energy: -0.023
local terms energy: -129.577770
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -34.434
Dist. restrs. and SS energy: 5.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -419.581633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.581633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.767113 (E_RNA)
where:
Base-Base interactions energy: -299.082
where: short stacking energy: -109.076
Base-Backbone interact. energy: 0.575
local terms energy: -128.259773
where:
bonds (distance) C4'-P energy: -29.975
bonds (distance) P-C4' energy: -25.135
flat angles C4'-P-C4' energy: -17.079
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -33.048
Dist. restrs. and SS energy: 7.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 189
Temperature: 1.285714
Total energy: -377.503215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.503215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.815932 (E_RNA)
where:
Base-Base interactions energy: -272.773
where: short stacking energy: -98.995
Base-Backbone interact. energy: -0.913
local terms energy: -108.130136
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -22.280
flat angles C4'-P-C4' energy: -21.901
flat angles P-C4'-P energy: -16.717
tors. eta vs tors. theta energy: -28.538
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -387.425595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.425595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.505551 (E_RNA)
where:
Base-Base interactions energy: -284.293
where: short stacking energy: -98.339
Base-Backbone interact. energy: 0.238
local terms energy: -107.450291
where:
bonds (distance) C4'-P energy: -19.459
bonds (distance) P-C4' energy: -18.694
flat angles C4'-P-C4' energy: -26.051
flat angles P-C4'-P energy: -14.420
tors. eta vs tors. theta energy: -28.827
Dist. restrs. and SS energy: 4.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -514.095627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.095627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.655146 (E_RNA)
where:
Base-Base interactions energy: -374.828
where: short stacking energy: -145.524
Base-Backbone interact. energy: -0.044
local terms energy: -141.134777
where:
bonds (distance) C4'-P energy: -26.714
bonds (distance) P-C4' energy: -25.154
flat angles C4'-P-C4' energy: -22.605
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -46.144
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -518.024892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.024892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.190070 (E_RNA)
where:
Base-Base interactions energy: -370.841
where: short stacking energy: -138.977
Base-Backbone interact. energy: -0.632
local terms energy: -146.717129
where:
bonds (distance) C4'-P energy: -26.733
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -21.315
tors. eta vs tors. theta energy: -42.927
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -532.763960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.763960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.831111 (E_RNA)
where:
Base-Base interactions energy: -377.838
where: short stacking energy: -149.798
Base-Backbone interact. energy: -0.045
local terms energy: -154.947423
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -48.190
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -455.307068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.307068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.749979 (E_RNA)
where:
Base-Base interactions energy: -326.345
where: short stacking energy: -114.112
Base-Backbone interact. energy: -0.231
local terms energy: -130.174692
where:
bonds (distance) C4'-P energy: -23.120
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -15.047
tors. eta vs tors. theta energy: -35.007
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -420.237201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.237201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.347108 (E_RNA)
where:
Base-Base interactions energy: -312.185
where: short stacking energy: -112.790
Base-Backbone interact. energy: -0.537
local terms energy: -111.624851
where:
bonds (distance) C4'-P energy: -19.506
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -19.113
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -30.507
Dist. restrs. and SS energy: 4.110 (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: 1
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -383.690980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.690980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.406701 (E_RNA)
where:
Base-Base interactions energy: -283.640
where: short stacking energy: -107.424
Base-Backbone interact. energy: 2.319
local terms energy: -106.084991
where:
bonds (distance) C4'-P energy: -18.871
bonds (distance) P-C4' energy: -21.217
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -15.238
tors. eta vs tors. theta energy: -30.956
Dist. restrs. and SS energy: 3.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -407.077501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.077501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.752694 (E_RNA)
where:
Base-Base interactions energy: -303.952
where: short stacking energy: -107.209
Base-Backbone interact. energy: 0.149
local terms energy: -109.949967
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -20.119
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -31.776
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -379.676599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.676599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.799080 (E_RNA)
where:
Base-Base interactions energy: -289.360
where: short stacking energy: -96.693
Base-Backbone interact. energy: 1.038
local terms energy: -101.476911
where:
bonds (distance) C4'-P energy: -19.382
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -23.832
flat angles P-C4'-P energy: -12.449
tors. eta vs tors. theta energy: -26.199
Dist. restrs. and SS energy: 10.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -528.938908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.938908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.223267 (E_RNA)
where:
Base-Base interactions energy: -385.358
where: short stacking energy: -146.286
Base-Backbone interact. energy: -0.004
local terms energy: -144.045167
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -33.623
flat angles C4'-P-C4' energy: -22.003
flat angles P-C4'-P energy: -19.828
tors. eta vs tors. theta energy: -46.933
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -532.376636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.376636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.847479 (E_RNA)
where:
Base-Base interactions energy: -379.030
where: short stacking energy: -139.409
Base-Backbone interact. energy: -0.002
local terms energy: -153.814946
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -27.328
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -509.535288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.535288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.397672 (E_RNA)
where:
Base-Base interactions energy: -362.156
where: short stacking energy: -134.936
Base-Backbone interact. energy: -0.000
local terms energy: -148.241515
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -47.397
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -449.416180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.416180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.998331 (E_RNA)
where:
Base-Base interactions energy: -327.270
where: short stacking energy: -116.886
Base-Backbone interact. energy: -0.385
local terms energy: -123.343665
where:
bonds (distance) C4'-P energy: -22.817
bonds (distance) P-C4' energy: -20.630
flat angles C4'-P-C4' energy: -25.554
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -34.748
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 191
Temperature: 1.157143
Total energy: -438.266748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.266748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.569450 (E_RNA)
where:
Base-Base interactions energy: -329.473
where: short stacking energy: -116.957
Base-Backbone interact. energy: -0.049
local terms energy: -113.047799
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -18.282
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -33.391
Dist. restrs. and SS energy: 4.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -408.621476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.621476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.599954 (E_RNA)
where:
Base-Base interactions energy: -296.733
where: short stacking energy: -104.099
Base-Backbone interact. energy: 3.542
local terms energy: -118.408996
where:
bonds (distance) C4'-P energy: -24.130
bonds (distance) P-C4' energy: -19.910
flat angles C4'-P-C4' energy: -25.396
flat angles P-C4'-P energy: -17.309
tors. eta vs tors. theta energy: -31.664
Dist. restrs. and SS energy: 2.978 (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: 191
Temperature: 1.285714
Total energy: -413.046741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.046741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.483742 (E_RNA)
where:
Base-Base interactions energy: -288.048
where: short stacking energy: -97.222
Base-Backbone interact. energy: -0.524
local terms energy: -126.911532
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -23.553
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -36.304
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -354.196977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.196977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.265983 (E_RNA)
where:
Base-Base interactions energy: -263.957
where: short stacking energy: -80.303
Base-Backbone interact. energy: -0.237
local terms energy: -100.072210
where:
bonds (distance) C4'-P energy: -20.235
bonds (distance) P-C4' energy: -18.655
flat angles C4'-P-C4' energy: -22.254
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -23.964
Dist. restrs. and SS energy: 10.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -532.078531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.078531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.335296 (E_RNA)
where:
Base-Base interactions energy: -388.800
where: short stacking energy: -148.860
Base-Backbone interact. energy: -0.001
local terms energy: -143.534490
where:
bonds (distance) C4'-P energy: -22.089
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -517.800107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.800107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.996469 (E_RNA)
where:
Base-Base interactions energy: -365.925
where: short stacking energy: -135.929
Base-Backbone interact. energy: -0.001
local terms energy: -152.331388
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -29.919
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -47.964
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -453.400749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.400749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.428414 (E_RNA)
where:
Base-Base interactions energy: -317.126
where: short stacking energy: -119.632
Base-Backbone interact. energy: -0.406
local terms energy: -139.896320
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -40.537
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: 4, replica: 7
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -513.296300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.296300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.778904 (E_RNA)
where:
Base-Base interactions energy: -362.254
where: short stacking energy: -139.588
Base-Backbone interact. energy: -0.000
local terms energy: -151.524389
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -22.995
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -46.296
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -429.718997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.718997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.911455 (E_RNA)
where:
Base-Base interactions energy: -320.250
where: short stacking energy: -118.055
Base-Backbone interact. energy: -0.024
local terms energy: -113.637350
where:
bonds (distance) C4'-P energy: -11.870
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -23.602
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -33.302
Dist. restrs. and SS energy: 4.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -389.997578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.997578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.247402 (E_RNA)
where:
Base-Base interactions energy: -297.978
where: short stacking energy: -110.373
Base-Backbone interact. energy: 0.862
local terms energy: -96.131514
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -18.946
flat angles C4'-P-C4' energy: -15.163
flat angles P-C4'-P energy: -16.083
tors. eta vs tors. theta energy: -26.298
Dist. restrs. and SS energy: 3.250 (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: 3
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -362.914167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.331069 (E_RNA)
where:
Base-Base interactions energy: -266.557
where: short stacking energy: -86.054
Base-Backbone interact. energy: -1.508
local terms energy: -98.266823
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -17.162
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -25.553
Dist. restrs. and SS energy: 3.417 (S_DIST_RNA)
chem. 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: -388.927394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.927394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.130623 (E_RNA)
where:
Base-Base interactions energy: -273.180
where: short stacking energy: -93.126
Base-Backbone interact. energy: -0.155
local terms energy: -120.795130
where:
bonds (distance) C4'-P energy: -18.463
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -24.177
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -29.273
Dist. restrs. and SS energy: 5.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -530.362349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.362349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.943020 (E_RNA)
where:
Base-Base interactions energy: -386.096
where: short stacking energy: -150.081
Base-Backbone interact. energy: -0.001
local terms energy: -144.846531
where:
bonds (distance) C4'-P energy: -19.788
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -47.495
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -529.029953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.029953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.218867 (E_RNA)
where:
Base-Base interactions energy: -384.397
where: short stacking energy: -146.528
Base-Backbone interact. energy: -0.001
local terms energy: -144.821534
where:
bonds (distance) C4'-P energy: -18.720
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -26.294
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -48.746
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 193
Temperature: 1.028571
Total energy: -478.543179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.543179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.709844 (E_RNA)
where:
Base-Base interactions energy: -341.911
where: short stacking energy: -123.588
Base-Backbone interact. energy: -0.889
local terms energy: -135.909921
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -26.984
flat angles C4'-P-C4' energy: -26.963
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -39.844
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 193
Temperature: 1.092857
Total energy: -501.247473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.247473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.689210 (E_RNA)
where:
Base-Base interactions energy: -349.754
where: short stacking energy: -129.019
Base-Backbone interact. energy: -0.005
local terms energy: -152.930306
where:
bonds (distance) C4'-P energy: -33.180
bonds (distance) P-C4' energy: -24.755
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -45.342
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: 5, replica: 8
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -426.865939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.865939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.518263 (E_RNA)
where:
Base-Base interactions energy: -305.895
where: short stacking energy: -107.729
Base-Backbone interact. energy: -0.036
local terms energy: -125.587917
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -27.321
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -33.269
Dist. restrs. and SS energy: 4.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -388.003182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.003182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.324936 (E_RNA)
where:
Base-Base interactions energy: -276.397
where: short stacking energy: -95.855
Base-Backbone interact. energy: -0.732
local terms energy: -115.196097
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -24.207
flat angles C4'-P-C4' energy: -19.780
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -32.654
Dist. restrs. and SS energy: 4.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -355.147544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.147544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.807699 (E_RNA)
where:
Base-Base interactions energy: -265.669
where: short stacking energy: -95.470
Base-Backbone interact. energy: 0.278
local terms energy: -95.417460
where:
bonds (distance) C4'-P energy: -15.230
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -22.194
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -25.166
Dist. restrs. and SS energy: 5.660 (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: 6
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -401.238379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.238379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.879509 (E_RNA)
where:
Base-Base interactions energy: -282.777
where: short stacking energy: -101.296
Base-Backbone interact. energy: 0.120
local terms energy: -123.222902
where:
bonds (distance) C4'-P energy: -19.764
bonds (distance) P-C4' energy: -29.840
flat angles C4'-P-C4' energy: -25.334
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -30.728
Dist. restrs. and SS energy: 4.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -540.952349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.952349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.007785 (E_RNA)
where:
Base-Base interactions energy: -385.122
where: short stacking energy: -149.700
Base-Backbone interact. energy: -0.002
local terms energy: -155.883443
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -47.810
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -519.292339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.292339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.777307 (E_RNA)
where:
Base-Base interactions energy: -373.375
where: short stacking energy: -142.495
Base-Backbone interact. energy: -0.002
local terms energy: -146.399809
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -26.385
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -44.926
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -512.312378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.471028 (E_RNA)
where:
Base-Base interactions energy: -363.998
where: short stacking energy: -139.295
Base-Backbone interact. energy: 1.075
local terms energy: -149.547272
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -45.109
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: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -472.104691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.104691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.435987 (E_RNA)
where:
Base-Base interactions energy: -341.616
where: short stacking energy: -116.706
Base-Backbone interact. energy: -0.331
local terms energy: -130.489028
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -18.589
flat angles P-C4'-P energy: -19.227
tors. eta vs tors. theta energy: -40.321
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: 5, replica: 1
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -401.431129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.431129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.025872 (E_RNA)
where:
Base-Base interactions energy: -288.828
where: short stacking energy: -104.965
Base-Backbone interact. energy: -0.021
local terms energy: -117.177532
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -23.536
flat angles C4'-P-C4' energy: -22.700
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -30.787
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.221429
Total energy: -427.750226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.750226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.265137 (E_RNA)
where:
Base-Base interactions energy: -322.593
where: short stacking energy: -115.681
Base-Backbone interact. energy: 0.471
local terms energy: -110.143575
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -21.043
flat angles C4'-P-C4' energy: -18.257
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -32.805
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -401.743561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.743561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.127540 (E_RNA)
where:
Base-Base interactions energy: -289.622
where: short stacking energy: -109.509
Base-Backbone interact. energy: 0.903
local terms energy: -115.408281
where:
bonds (distance) C4'-P energy: -20.706
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -19.801
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -32.168
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -351.876954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.876954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.757144 (E_RNA)
where:
Base-Base interactions energy: -247.879
where: short stacking energy: -96.186
Base-Backbone interact. energy: -0.518
local terms energy: -112.360713
where:
bonds (distance) C4'-P energy: -19.287
bonds (distance) P-C4' energy: -23.592
flat angles C4'-P-C4' energy: -26.868
flat angles P-C4'-P energy: -13.988
tors. eta vs tors. theta energy: -28.626
Dist. restrs. and SS energy: 8.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -534.510858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.510858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.096910 (E_RNA)
where:
Base-Base interactions energy: -382.118
where: short stacking energy: -147.349
Base-Backbone interact. energy: -0.001
local terms energy: -152.977586
where:
bonds (distance) C4'-P energy: -25.674
bonds (distance) P-C4' energy: -25.700
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -46.355
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -528.880930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.880930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.455944 (E_RNA)
where:
Base-Base interactions energy: -386.288
where: short stacking energy: -144.379
Base-Backbone interact. energy: -0.002
local terms energy: -143.165266
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -20.197
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -516.589461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.589461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.814526 (E_RNA)
where:
Base-Base interactions energy: -376.256
where: short stacking energy: -143.456
Base-Backbone interact. energy: -0.000
local terms energy: -140.558621
where:
bonds (distance) C4'-P energy: -22.325
bonds (distance) P-C4' energy: -17.743
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -45.032
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -477.871350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.871350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.579255 (E_RNA)
where:
Base-Base interactions energy: -341.542
where: short stacking energy: -121.671
Base-Backbone interact. energy: 0.051
local terms energy: -137.087952
where:
bonds (distance) C4'-P energy: -20.702
bonds (distance) P-C4' energy: -24.922
flat angles C4'-P-C4' energy: -27.113
flat angles P-C4'-P energy: -26.296
tors. eta vs tors. theta energy: -38.055
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -415.363326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.363326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.651963 (E_RNA)
where:
Base-Base interactions energy: -312.844
where: short stacking energy: -110.011
Base-Backbone interact. energy: -0.057
local terms energy: -104.750337
where:
bonds (distance) C4'-P energy: -20.206
bonds (distance) P-C4' energy: -19.426
flat angles C4'-P-C4' energy: -23.598
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -27.680
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -418.011710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.011710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.606917 (E_RNA)
where:
Base-Base interactions energy: -306.341
where: short stacking energy: -107.247
Base-Backbone interact. energy: -0.062
local terms energy: -116.203591
where:
bonds (distance) C4'-P energy: -21.182
bonds (distance) P-C4' energy: -22.703
flat angles C4'-P-C4' energy: -24.213
flat angles P-C4'-P energy: -16.587
tors. eta vs tors. theta energy: -31.519
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -401.527307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.527307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.849859 (E_RNA)
where:
Base-Base interactions energy: -297.510
where: short stacking energy: -101.774
Base-Backbone interact. energy: -0.056
local terms energy: -106.283649
where:
bonds (distance) C4'-P energy: -21.703
bonds (distance) P-C4' energy: -19.432
flat angles C4'-P-C4' energy: -21.686
flat angles P-C4'-P energy: -17.130
tors. eta vs tors. theta energy: -26.333
Dist. restrs. and SS energy: 2.323 (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: 195
Temperature: 1.350000
Total energy: -354.626635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.626635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.559276 (E_RNA)
where:
Base-Base interactions energy: -264.473
where: short stacking energy: -89.936
Base-Backbone interact. energy: 0.481
local terms energy: -95.567874
where:
bonds (distance) C4'-P energy: -19.091
bonds (distance) P-C4' energy: -20.373
flat angles C4'-P-C4' energy: -19.605
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -22.849
Dist. restrs. and SS energy: 4.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -539.985284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.985284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.169037 (E_RNA)
where:
Base-Base interactions energy: -385.470
where: short stacking energy: -147.562
Base-Backbone interact. energy: -0.001
local terms energy: -154.698507
where:
bonds (distance) C4'-P energy: -23.150
bonds (distance) P-C4' energy: -31.801
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -47.478
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -534.828672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.828672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.254994 (E_RNA)
where:
Base-Base interactions energy: -381.180
where: short stacking energy: -147.272
Base-Backbone interact. energy: -0.006
local terms energy: -154.069178
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -47.145
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 196
Temperature: 1.028571
Total energy: -517.422217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.422217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.659297 (E_RNA)
where:
Base-Base interactions energy: -370.474
where: short stacking energy: -141.189
Base-Backbone interact. energy: -0.000
local terms energy: -147.184591
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -46.602
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -465.901905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.901905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.396048 (E_RNA)
where:
Base-Base interactions energy: -338.408
where: short stacking energy: -125.411
Base-Backbone interact. energy: -0.277
local terms energy: -130.711422
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -22.145
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -37.956
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 196
Temperature: 1.157143
Total energy: -420.909643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.909643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.793642 (E_RNA)
where:
Base-Base interactions energy: -314.023
where: short stacking energy: -110.271
Base-Backbone interact. energy: -0.066
local terms energy: -110.704728
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -14.993
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -31.196
Dist. restrs. and SS energy: 3.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -411.824660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.824660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.688217 (E_RNA)
where:
Base-Base interactions energy: -307.075
where: short stacking energy: -111.924
Base-Backbone interact. energy: -0.558
local terms energy: -113.055337
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -21.904
flat angles P-C4'-P energy: -12.219
tors. eta vs tors. theta energy: -29.059
Dist. restrs. and SS energy: 8.864 (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: 196
Temperature: 1.285714
Total energy: -392.153877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.153877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.336571 (E_RNA)
where:
Base-Base interactions energy: -291.885
where: short stacking energy: -108.042
Base-Backbone interact. energy: 1.885
local terms energy: -108.336371
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -22.815
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -31.159
Dist. restrs. and SS energy: 6.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -352.063068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.063068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.791893 (E_RNA)
where:
Base-Base interactions energy: -252.487
where: short stacking energy: -87.145
Base-Backbone interact. energy: 0.772
local terms energy: -106.076719
where:
bonds (distance) C4'-P energy: -15.247
bonds (distance) P-C4' energy: -21.558
flat angles C4'-P-C4' energy: -20.399
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -26.581
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -539.350027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.350027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.569469 (E_RNA)
where:
Base-Base interactions energy: -387.083
where: short stacking energy: -150.320
Base-Backbone interact. energy: -0.001
local terms energy: -152.485431
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -28.546
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -48.618
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -519.911984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.911984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.298935 (E_RNA)
where:
Base-Base interactions energy: -380.151
where: short stacking energy: -147.471
Base-Backbone interact. energy: -0.001
local terms energy: -140.146632
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -25.931
flat angles C4'-P-C4' energy: -22.267
flat angles P-C4'-P energy: -19.507
tors. eta vs tors. theta energy: -44.526
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: 3, replica: 7
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -521.047415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.047415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.234353 (E_RNA)
where:
Base-Base interactions energy: -366.683
where: short stacking energy: -143.175
Base-Backbone interact. energy: -0.414
local terms energy: -154.137221
where:
bonds (distance) C4'-P energy: -23.993
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -44.974
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -465.755419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.755419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.572981 (E_RNA)
where:
Base-Base interactions energy: -337.563
where: short stacking energy: -119.015
Base-Backbone interact. energy: -0.228
local terms energy: -131.781370
where:
bonds (distance) C4'-P energy: -18.512
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -24.412
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -37.630
Dist. restrs. and SS energy: 3.818 (S_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: 197
Temperature: 1.157143
Total energy: -425.045402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.045402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.335879 (E_RNA)
where:
Base-Base interactions energy: -324.918
where: short stacking energy: -116.191
Base-Backbone interact. energy: 1.045
local terms energy: -104.462516
where:
bonds (distance) C4'-P energy: -12.526
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -19.309
flat angles P-C4'-P energy: -15.245
tors. eta vs tors. theta energy: -32.885
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -406.280932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.280932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.234929 (E_RNA)
where:
Base-Base interactions energy: -285.800
where: short stacking energy: -101.781
Base-Backbone interact. energy: 0.143
local terms energy: -125.577401
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -26.763
flat angles C4'-P-C4' energy: -20.664
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -32.334
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -387.549079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.549079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.470567 (E_RNA)
where:
Base-Base interactions energy: -285.936
where: short stacking energy: -87.076
Base-Backbone interact. energy: -0.022
local terms energy: -109.512255
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -22.843
flat angles C4'-P-C4' energy: -22.281
flat angles P-C4'-P energy: -17.532
tors. eta vs tors. theta energy: -30.320
Dist. restrs. and SS energy: 7.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -351.433401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.433401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.702514 (E_RNA)
where:
Base-Base interactions energy: -251.263
where: short stacking energy: -91.712
Base-Backbone interact. energy: 2.774
local terms energy: -110.213816
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -21.828
flat angles P-C4'-P energy: -14.572
tors. eta vs tors. theta energy: -27.785
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -531.796748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.796748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.095267 (E_RNA)
where:
Base-Base interactions energy: -378.639
where: short stacking energy: -143.659
Base-Backbone interact. energy: -0.000
local terms energy: -153.519123
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -44.538
Dist. restrs. and SS energy: 0.299 (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: 198
Temperature: 0.964286
Total energy: -520.189821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.189821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.668657 (E_RNA)
where:
Base-Base interactions energy: -378.041
where: short stacking energy: -141.344
Base-Backbone interact. energy: -0.009
local terms energy: -142.619308
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -17.042
tors. eta vs tors. theta energy: -46.986
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: 3, replica: 7
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -501.183901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.183901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.589565 (E_RNA)
where:
Base-Base interactions energy: -366.666
where: short stacking energy: -144.691
Base-Backbone interact. energy: -0.003
local terms energy: -134.920035
where:
bonds (distance) C4'-P energy: -18.000
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -23.954
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -43.980
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: 4, replica: 2
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -456.362108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.362108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.062345 (E_RNA)
where:
Base-Base interactions energy: -333.780
where: short stacking energy: -111.054
Base-Backbone interact. energy: -0.285
local terms energy: -122.997046
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -15.535
flat angles C4'-P-C4' energy: -25.595
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -38.922
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -416.403505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.403505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.287509 (E_RNA)
where:
Base-Base interactions energy: -313.719
where: short stacking energy: -111.010
Base-Backbone interact. energy: -0.038
local terms energy: -104.529775
where:
bonds (distance) C4'-P energy: -9.230
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -25.508
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -34.250
Dist. restrs. and SS energy: 1.884 (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: 1
=====================================
Write number: 198
Temperature: 1.221429
Total energy: -422.951767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.951767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.775255 (E_RNA)
where:
Base-Base interactions energy: -301.296
where: short stacking energy: -111.657
Base-Backbone interact. energy: -0.010
local terms energy: -126.469518
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -27.364
flat angles C4'-P-C4' energy: -24.066
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -33.734
Dist. restrs. and SS energy: 4.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 198
Temperature: 1.285714
Total energy: -399.915933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.915933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.739631 (E_RNA)
where:
Base-Base interactions energy: -297.490
where: short stacking energy: -106.592
Base-Backbone interact. energy: -0.156
local terms energy: -106.093894
where:
bonds (distance) C4'-P energy: -5.844
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -23.450
flat angles P-C4'-P energy: -16.619
tors. eta vs tors. theta energy: -33.819
Dist. restrs. and SS energy: 3.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -366.470474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.470474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.542020 (E_RNA)
where:
Base-Base interactions energy: -264.788
where: short stacking energy: -105.169
Base-Backbone interact. energy: -0.241
local terms energy: -107.512489
where:
bonds (distance) C4'-P energy: -22.995
bonds (distance) P-C4' energy: -23.619
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -10.065
tors. eta vs tors. theta energy: -27.288
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: 4
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -529.483579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.483579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.641979 (E_RNA)
where:
Base-Base interactions energy: -380.680
where: short stacking energy: -144.579
Base-Backbone interact. energy: -0.001
local terms energy: -148.960272
where:
bonds (distance) C4'-P energy: -24.469
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -44.432
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: 7
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -530.569230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.569230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.694766 (E_RNA)
where:
Base-Base interactions energy: -385.294
where: short stacking energy: -148.782
Base-Backbone interact. energy: -0.283
local terms energy: -145.117824
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -47.016
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 199
Temperature: 1.028571
Total energy: -511.885942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.885942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.295265 (E_RNA)
where:
Base-Base interactions energy: -371.745
where: short stacking energy: -141.065
Base-Backbone interact. energy: -0.004
local terms energy: -140.545907
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -25.449
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -45.104
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -469.324625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.324625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.853068 (E_RNA)
where:
Base-Base interactions energy: -332.129
where: short stacking energy: -122.145
Base-Backbone interact. energy: -0.614
local terms energy: -137.110408
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -27.514
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -34.113
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: 5, replica: 8
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -416.309950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.309950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.176206 (E_RNA)
where:
Base-Base interactions energy: -303.365
where: short stacking energy: -104.636
Base-Backbone interact. energy: -0.087
local terms energy: -119.723700
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -21.549
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -29.653
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: 6, replica: 6
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -407.742064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.742064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.117128 (E_RNA)
where:
Base-Base interactions energy: -295.746
where: short stacking energy: -105.983
Base-Backbone interact. energy: -0.122
local terms energy: -114.249700
where:
bonds (distance) C4'-P energy: -10.330
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -26.181
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -30.205
Dist. restrs. and SS energy: 2.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 199
Temperature: 1.285714
Total energy: -397.528175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.528175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.272418 (E_RNA)
where:
Base-Base interactions energy: -296.411
where: short stacking energy: -107.396
Base-Backbone interact. energy: 1.593
local terms energy: -106.453765
where:
bonds (distance) C4'-P energy: -12.563
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -16.004
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -33.025
Dist. restrs. and SS energy: 3.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -335.955095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.955095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.178073 (E_RNA)
where:
Base-Base interactions energy: -246.331
where: short stacking energy: -92.537
Base-Backbone interact. energy: 1.236
local terms energy: -104.083450
where:
bonds (distance) C4'-P energy: -16.716
bonds (distance) P-C4' energy: -32.066
flat angles C4'-P-C4' energy: -24.248
flat angles P-C4'-P energy: -9.729
tors. eta vs tors. theta energy: -21.325
Dist. restrs. and SS energy: 13.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -529.791172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.791172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.119535 (E_RNA)
where:
Base-Base interactions energy: -383.630
where: short stacking energy: -148.458
Base-Backbone interact. energy: -0.000
local terms energy: -146.489015
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -47.227
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -518.348825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.348825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.609919 (E_RNA)
where:
Base-Base interactions energy: -373.662
where: short stacking energy: -135.961
Base-Backbone interact. energy: -0.003
local terms energy: -144.944713
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -22.392
flat angles C4'-P-C4' energy: -26.851
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -516.154189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.154189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.393702 (E_RNA)
where:
Base-Base interactions energy: -376.363
where: short stacking energy: -142.142
Base-Backbone interact. energy: -0.009
local terms energy: -140.021366
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -26.672
flat angles C4'-P-C4' energy: -24.564
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -465.445257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.445257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.935186 (E_RNA)
where:
Base-Base interactions energy: -322.992
where: short stacking energy: -119.685
Base-Backbone interact. energy: -0.547
local terms energy: -142.396395
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -37.485
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: 5, replica: 6
=====================================
Write number: 200
Temperature: 1.157143
Total energy: -416.026071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.026071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.350093 (E_RNA)
where:
Base-Base interactions energy: -295.985
where: short stacking energy: -117.334
Base-Backbone interact. energy: 0.673
local terms energy: -127.038313
where:
bonds (distance) C4'-P energy: -23.641
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -29.174
flat angles P-C4'-P energy: -16.380
tors. eta vs tors. theta energy: -32.672
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: 6, replica: 8
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -410.935624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.935624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.532132 (E_RNA)
where:
Base-Base interactions energy: -314.116
where: short stacking energy: -111.844
Base-Backbone interact. energy: 0.208
local terms energy: -100.623485
where:
bonds (distance) C4'-P energy: -16.016
bonds (distance) P-C4' energy: -19.787
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -9.439
tors. eta vs tors. theta energy: -29.347
Dist. restrs. and SS energy: 3.597 (S_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: -390.242876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.242876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.388106 (E_RNA)
where:
Base-Base interactions energy: -292.241
where: short stacking energy: -107.101
Base-Backbone interact. energy: -0.611
local terms energy: -101.535695
where:
bonds (distance) C4'-P energy: -14.283
bonds (distance) P-C4' energy: -11.562
flat angles C4'-P-C4' energy: -24.512
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -33.691
Dist. restrs. and SS energy: 4.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -329.722493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.722493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.908652 (E_RNA)
where:
Base-Base interactions energy: -243.116
where: short stacking energy: -91.892
Base-Backbone interact. energy: 0.345
local terms energy: -101.137439
where:
bonds (distance) C4'-P energy: -15.754
bonds (distance) P-C4' energy: -26.033
flat angles C4'-P-C4' energy: -15.037
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -26.728
Dist. restrs. and SS energy: 14.186 (S_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: 201
Temperature: 0.900000
Total energy: -542.559205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.559205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.747661 (E_RNA)
where:
Base-Base interactions energy: -390.180
where: short stacking energy: -151.683
Base-Backbone interact. energy: -0.002
local terms energy: -152.564983
where:
bonds (distance) C4'-P energy: -22.731
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -48.322
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -524.968871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.968871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.251140 (E_RNA)
where:
Base-Base interactions energy: -375.596
where: short stacking energy: -140.123
Base-Backbone interact. energy: -0.001
local terms energy: -149.653995
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -47.066
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.028571
Total energy: -518.741444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.741444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.142836 (E_RNA)
where:
Base-Base interactions energy: -371.334
where: short stacking energy: -143.228
Base-Backbone interact. energy: -0.001
local terms energy: -147.807764
where:
bonds (distance) C4'-P energy: -22.309
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -27.442
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -46.658
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -411.488224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.488224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.510514 (E_RNA)
where:
Base-Base interactions energy: -294.196
where: short stacking energy: -108.371
Base-Backbone interact. energy: -0.689
local terms energy: -120.626031
where:
bonds (distance) C4'-P energy: -18.267
bonds (distance) P-C4' energy: -23.733
flat angles C4'-P-C4' energy: -29.550
flat angles P-C4'-P energy: -14.143
tors. eta vs tors. theta energy: -34.933
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 201
Temperature: 1.157143
Total energy: -431.739227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.739227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.742729 (E_RNA)
where:
Base-Base interactions energy: -307.042
where: short stacking energy: -114.083
Base-Backbone interact. energy: -0.851
local terms energy: -128.862825
where:
bonds (distance) C4'-P energy: -18.967
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -28.698
flat angles P-C4'-P energy: -17.895
tors. eta vs tors. theta energy: -37.795
Dist. restrs. and SS energy: 5.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 201
Temperature: 1.221429
Total energy: -408.452170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.452170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.767812 (E_RNA)
where:
Base-Base interactions energy: -311.705
where: short stacking energy: -112.165
Base-Backbone interact. energy: -0.324
local terms energy: -100.738682
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -11.626
flat angles C4'-P-C4' energy: -22.414
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -33.571
Dist. restrs. and SS energy: 4.316 (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: 8
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -386.395395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.395395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.007368 (E_RNA)
where:
Base-Base interactions energy: -287.511
where: short stacking energy: -100.548
Base-Backbone interact. energy: -0.705
local terms energy: -102.791038
where:
bonds (distance) C4'-P energy: -16.623
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -24.116
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -30.936
Dist. restrs. and SS energy: 4.612 (S_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: 201
Temperature: 1.350000
Total energy: -332.926816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.926816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.630510 (E_RNA)
where:
Base-Base interactions energy: -256.757
where: short stacking energy: -93.588
Base-Backbone interact. energy: -0.560
local terms energy: -87.312882
where:
bonds (distance) C4'-P energy: -20.643
bonds (distance) P-C4' energy: -14.526
flat angles C4'-P-C4' energy: -19.623
flat angles P-C4'-P energy: -9.637
tors. eta vs tors. theta energy: -22.883
Dist. restrs. and SS energy: 11.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -542.244827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.244827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.517966 (E_RNA)
where:
Base-Base interactions energy: -382.998
where: short stacking energy: -145.378
Base-Backbone interact. energy: -0.000
local terms energy: -159.519328
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -28.628
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -28.013
tors. eta vs tors. theta energy: -47.620
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.964286
Total energy: -520.149592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.149592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.689424 (E_RNA)
where:
Base-Base interactions energy: -376.004
where: short stacking energy: -142.652
Base-Backbone interact. energy: -0.609
local terms energy: -144.076512
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -19.314
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -44.951
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: 5
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -521.521996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.521996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.661490 (E_RNA)
where:
Base-Base interactions energy: -379.246
where: short stacking energy: -143.775
Base-Backbone interact. energy: -0.001
local terms energy: -142.414303
where:
bonds (distance) C4'-P energy: -22.883
bonds (distance) P-C4' energy: -22.043
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -45.952
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -430.519159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.519159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.298009 (E_RNA)
where:
Base-Base interactions energy: -312.181
where: short stacking energy: -123.701
Base-Backbone interact. energy: -0.114
local terms energy: -121.002900
where:
bonds (distance) C4'-P energy: -25.558
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -25.008
flat angles P-C4'-P energy: -13.058
tors. eta vs tors. theta energy: -34.936
Dist. restrs. and SS energy: 2.779 (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: 2
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -436.726929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.726929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.990462 (E_RNA)
where:
Base-Base interactions energy: -317.645
where: short stacking energy: -118.102
Base-Backbone interact. energy: -0.348
local terms energy: -119.997511
where:
bonds (distance) C4'-P energy: -14.398
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -20.352
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -36.810
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: 6, replica: 1
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -395.831874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.831874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.136306 (E_RNA)
where:
Base-Base interactions energy: -283.490
where: short stacking energy: -113.801
Base-Backbone interact. energy: -0.747
local terms energy: -120.899090
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -22.328
flat angles C4'-P-C4' energy: -23.442
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -29.960
Dist. restrs. and SS energy: 9.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 202
Temperature: 1.285714
Total energy: -384.419695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.419695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.581732 (E_RNA)
where:
Base-Base interactions energy: -279.960
where: short stacking energy: -100.943
Base-Backbone interact. energy: -0.101
local terms energy: -112.520231
where:
bonds (distance) C4'-P energy: -19.289
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -22.358
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: -34.636
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: 3
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -347.338269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.338269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.486977 (E_RNA)
where:
Base-Base interactions energy: -250.851
where: short stacking energy: -92.832
Base-Backbone interact. energy: 0.409
local terms energy: -103.045224
where:
bonds (distance) C4'-P energy: -21.190
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -22.799
flat angles P-C4'-P energy: -10.139
tors. eta vs tors. theta energy: -27.048
Dist. restrs. and SS energy: 6.149 (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: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -534.424112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.424112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.952951 (E_RNA)
where:
Base-Base interactions energy: -377.102
where: short stacking energy: -151.457
Base-Backbone interact. energy: -0.001
local terms energy: -157.850114
where:
bonds (distance) C4'-P energy: -28.635
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -48.812
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -521.416940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.416940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.472545 (E_RNA)
where:
Base-Base interactions energy: -379.321
where: short stacking energy: -141.905
Base-Backbone interact. energy: -0.001
local terms energy: -142.150972
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -19.032
tors. eta vs tors. theta energy: -46.606
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -501.820073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.820073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.298897 (E_RNA)
where:
Base-Base interactions energy: -368.046
where: short stacking energy: -140.406
Base-Backbone interact. energy: -0.002
local terms energy: -134.250465
where:
bonds (distance) C4'-P energy: -19.100
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -44.543
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: 2
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -466.446088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.446088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.012221 (E_RNA)
where:
Base-Base interactions energy: -350.466
where: short stacking energy: -126.903
Base-Backbone interact. energy: -0.421
local terms energy: -116.124606
where:
bonds (distance) C4'-P energy: -21.394
bonds (distance) P-C4' energy: -11.650
flat angles C4'-P-C4' energy: -26.489
flat angles P-C4'-P energy: -16.506
tors. eta vs tors. theta energy: -40.084
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -436.291090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.291090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.320446 (E_RNA)
where:
Base-Base interactions energy: -328.249
where: short stacking energy: -117.793
Base-Backbone interact. energy: -1.234
local terms energy: -108.838129
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -11.314
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -33.337
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -404.870245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.870245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.895975 (E_RNA)
where:
Base-Base interactions energy: -290.792
where: short stacking energy: -109.841
Base-Backbone interact. energy: -0.119
local terms energy: -117.984396
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -25.583
flat angles C4'-P-C4' energy: -24.432
flat angles P-C4'-P energy: -11.011
tors. eta vs tors. theta energy: -33.615
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -382.878477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.878477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.336795 (E_RNA)
where:
Base-Base interactions energy: -279.608
where: short stacking energy: -105.040
Base-Backbone interact. energy: 0.110
local terms energy: -111.839296
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -25.432
flat angles C4'-P-C4' energy: -20.397
flat angles P-C4'-P energy: -14.553
tors. eta vs tors. theta energy: -29.396
Dist. restrs. and SS energy: 8.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -339.398595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.398595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.334334 (E_RNA)
where:
Base-Base interactions energy: -251.900
where: short stacking energy: -85.596
Base-Backbone interact. energy: 1.602
local terms energy: -97.036288
where:
bonds (distance) C4'-P energy: -12.304
bonds (distance) P-C4' energy: -21.670
flat angles C4'-P-C4' energy: -29.308
flat angles P-C4'-P energy: -7.832
tors. eta vs tors. theta energy: -25.922
Dist. restrs. and SS energy: 7.936 (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: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -534.542608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.542608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.810104 (E_RNA)
where:
Base-Base interactions energy: -384.186
where: short stacking energy: -147.464
Base-Backbone interact. energy: -0.008
local terms energy: -150.615742
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -45.305
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -525.432534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.432534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.746075 (E_RNA)
where:
Base-Base interactions energy: -376.302
where: short stacking energy: -144.147
Base-Backbone interact. energy: -0.025
local terms energy: -149.418449
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -28.986
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -48.583
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: 7
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -508.159896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.159896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.717598 (E_RNA)
where:
Base-Base interactions energy: -364.228
where: short stacking energy: -135.692
Base-Backbone interact. energy: -0.001
local terms energy: -144.488096
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -18.971
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -461.986985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.986985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.182899 (E_RNA)
where:
Base-Base interactions energy: -345.159
where: short stacking energy: -126.959
Base-Backbone interact. energy: -0.256
local terms energy: -120.768583
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -17.700
flat angles C4'-P-C4' energy: -27.190
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -38.850
Dist. restrs. and SS energy: 4.196 (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: 6
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -431.803359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.803359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.944633 (E_RNA)
where:
Base-Base interactions energy: -297.753
where: short stacking energy: -113.246
Base-Backbone interact. energy: -0.206
local terms energy: -135.985476
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -31.158
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -382.758036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.758036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.696891 (E_RNA)
where:
Base-Base interactions energy: -272.879
where: short stacking energy: -103.560
Base-Backbone interact. energy: -0.272
local terms energy: -113.546711
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -25.111
flat angles C4'-P-C4' energy: -24.525
flat angles P-C4'-P energy: -9.443
tors. eta vs tors. theta energy: -32.900
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 204
Temperature: 1.285714
Total energy: -399.933067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.933067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.184509 (E_RNA)
where:
Base-Base interactions energy: -290.104
where: short stacking energy: -108.457
Base-Backbone interact. energy: -0.526
local terms energy: -114.554580
where:
bonds (distance) C4'-P energy: -18.575
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -20.445
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -32.676
Dist. restrs. and SS energy: 5.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -323.099021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.099021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.633208 (E_RNA)
where:
Base-Base interactions energy: -228.933
where: short stacking energy: -81.736
Base-Backbone interact. energy: -0.378
local terms energy: -105.321961
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -21.335
flat angles C4'-P-C4' energy: -21.158
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -23.354
Dist. restrs. and SS energy: 11.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -535.520831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.520831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.818177 (E_RNA)
where:
Base-Base interactions energy: -389.037
where: short stacking energy: -153.331
Base-Backbone interact. energy: -0.011
local terms energy: -146.770494
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -25.224
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -45.702
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.964286
Total energy: -515.688945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.688945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.512681 (E_RNA)
where:
Base-Base interactions energy: -380.419
where: short stacking energy: -148.378
Base-Backbone interact. energy: 0.091
local terms energy: -136.184931
where:
bonds (distance) C4'-P energy: -16.152
bonds (distance) P-C4' energy: -22.924
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -17.672
tors. eta vs tors. theta energy: -48.754
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -518.100781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.100781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.517084 (E_RNA)
where:
Base-Base interactions energy: -371.705
where: short stacking energy: -144.062
Base-Backbone interact. energy: -0.011
local terms energy: -146.801086
where:
bonds (distance) C4'-P energy: -27.595
bonds (distance) P-C4' energy: -20.006
flat angles C4'-P-C4' energy: -26.454
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -48.790
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: 2
=====================================
Write number: 205
Temperature: 1.092857
Total energy: -471.117346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.117346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.123501 (E_RNA)
where:
Base-Base interactions energy: -346.869
where: short stacking energy: -127.791
Base-Backbone interact. energy: -0.277
local terms energy: -128.976904
where:
bonds (distance) C4'-P energy: -20.826
bonds (distance) P-C4' energy: -23.077
flat angles C4'-P-C4' energy: -26.717
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -40.261
Dist. restrs. and SS energy: 5.006 (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: 6
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -437.213009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.213009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.920663 (E_RNA)
where:
Base-Base interactions energy: -309.322
where: short stacking energy: -108.528
Base-Backbone interact. energy: -0.360
local terms energy: -129.238092
where:
bonds (distance) C4'-P energy: -21.010
bonds (distance) P-C4' energy: -23.069
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -36.890
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -384.228892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.228892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.926250 (E_RNA)
where:
Base-Base interactions energy: -278.776
where: short stacking energy: -101.315
Base-Backbone interact. energy: 0.477
local terms energy: -110.627446
where:
bonds (distance) C4'-P energy: -19.997
bonds (distance) P-C4' energy: -23.621
flat angles C4'-P-C4' energy: -20.078
flat angles P-C4'-P energy: -10.350
tors. eta vs tors. theta energy: -36.581
Dist. restrs. and SS energy: 4.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -392.372340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.372340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.421172 (E_RNA)
where:
Base-Base interactions energy: -277.043
where: short stacking energy: -101.411
Base-Backbone interact. energy: -0.084
local terms energy: -119.293431
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -8.938
tors. eta vs tors. theta energy: -31.120
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -339.076353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.832036 (E_RNA)
where:
Base-Base interactions energy: -247.120
where: short stacking energy: -87.528
Base-Backbone interact. energy: 1.629
local terms energy: -101.341907
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -19.986
flat angles P-C4'-P energy: -14.512
tors. eta vs tors. theta energy: -24.718
Dist. restrs. and SS energy: 7.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -534.393098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.393098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.522538 (E_RNA)
where:
Base-Base interactions energy: -382.910
where: short stacking energy: -145.370
Base-Backbone interact. energy: -0.157
local terms energy: -151.455528
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -49.133
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: 5
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -516.331965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.331965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.028618 (E_RNA)
where:
Base-Base interactions energy: -372.392
where: short stacking energy: -140.338
Base-Backbone interact. energy: -0.044
local terms energy: -144.593239
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -26.433
flat angles C4'-P-C4' energy: -25.174
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -46.291
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -517.332262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.332262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.445211 (E_RNA)
where:
Base-Base interactions energy: -373.465
where: short stacking energy: -134.511
Base-Backbone interact. energy: -0.166
local terms energy: -143.814073
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -27.044
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -458.725450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.725450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.012662 (E_RNA)
where:
Base-Base interactions energy: -336.527
where: short stacking energy: -126.934
Base-Backbone interact. energy: -0.312
local terms energy: -124.173730
where:
bonds (distance) C4'-P energy: -16.249
bonds (distance) P-C4' energy: -26.325
flat angles C4'-P-C4' energy: -25.018
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -39.891
Dist. restrs. and SS energy: 2.287 (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: 6
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -452.609100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.609100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.904250 (E_RNA)
where:
Base-Base interactions energy: -329.293
where: short stacking energy: -118.337
Base-Backbone interact. energy: -0.217
local terms energy: -124.393857
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -19.609
flat angles C4'-P-C4' energy: -27.304
flat angles P-C4'-P energy: -15.727
tors. eta vs tors. theta energy: -35.443
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: 8
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -434.688118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.688118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.407323 (E_RNA)
where:
Base-Base interactions energy: -312.974
where: short stacking energy: -103.620
Base-Backbone interact. energy: -0.086
local terms energy: -123.347909
where:
bonds (distance) C4'-P energy: -23.346
bonds (distance) P-C4' energy: -21.314
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -32.519
Dist. restrs. and SS energy: 1.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -393.031062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.031062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.667758 (E_RNA)
where:
Base-Base interactions energy: -280.209
where: short stacking energy: -109.524
Base-Backbone interact. energy: 0.125
local terms energy: -116.583258
where:
bonds (distance) C4'-P energy: -17.217
bonds (distance) P-C4' energy: -25.202
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -31.099
Dist. restrs. and SS energy: 3.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -324.706636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.706636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.685968 (E_RNA)
where:
Base-Base interactions energy: -236.173
where: short stacking energy: -88.282
Base-Backbone interact. energy: 1.461
local terms energy: -101.974224
where:
bonds (distance) C4'-P energy: -19.731
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -14.729
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -24.407
Dist. restrs. and SS energy: 11.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -537.352583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.352583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.761619 (E_RNA)
where:
Base-Base interactions energy: -376.470
where: short stacking energy: -142.952
Base-Backbone interact. energy: -0.000
local terms energy: -161.291749
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -49.451
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: 207
Temperature: 0.964286
Total energy: -516.544003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.544003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.984314 (E_RNA)
where:
Base-Base interactions energy: -379.227
where: short stacking energy: -144.008
Base-Backbone interact. energy: -0.006
local terms energy: -138.752096
where:
bonds (distance) C4'-P energy: -18.203
bonds (distance) P-C4' energy: -24.563
flat angles C4'-P-C4' energy: -25.251
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -47.604
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -516.889579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.889579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.374906 (E_RNA)
where:
Base-Base interactions energy: -370.942
where: short stacking energy: -142.440
Base-Backbone interact. energy: -0.003
local terms energy: -146.753817
where:
bonds (distance) C4'-P energy: -19.108
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -48.994
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -478.007079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.007079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.204668 (E_RNA)
where:
Base-Base interactions energy: -358.289
where: short stacking energy: -133.973
Base-Backbone interact. energy: 0.111
local terms energy: -120.026825
where:
bonds (distance) C4'-P energy: -21.423
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -26.251
flat angles P-C4'-P energy: -11.333
tors. eta vs tors. theta energy: -41.426
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -413.654167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.654167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.731608 (E_RNA)
where:
Base-Base interactions energy: -302.733
where: short stacking energy: -117.668
Base-Backbone interact. energy: 0.269
local terms energy: -115.266793
where:
bonds (distance) C4'-P energy: -17.019
bonds (distance) P-C4' energy: -20.737
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -32.514
Dist. restrs. and SS energy: 4.077 (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: 8
=====================================
Write number: 207
Temperature: 1.221429
Total energy: -427.059971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.059971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.467299 (E_RNA)
where:
Base-Base interactions energy: -325.480
where: short stacking energy: -115.187
Base-Backbone interact. energy: 2.235
local terms energy: -108.221820
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -17.124
flat angles C4'-P-C4' energy: -19.554
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -33.235
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.285714
Total energy: -393.452173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.452173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.880324 (E_RNA)
where:
Base-Base interactions energy: -283.834
where: short stacking energy: -110.749
Base-Backbone interact. energy: 0.653
local terms energy: -113.699481
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -25.089
flat angles P-C4'-P energy: -17.340
tors. eta vs tors. theta energy: -30.474
Dist. restrs. and SS energy: 3.428 (S_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: 207
Temperature: 1.350000
Total energy: -322.222849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.222849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.458723 (E_RNA)
where:
Base-Base interactions energy: -238.086
where: short stacking energy: -87.070
Base-Backbone interact. energy: 2.551
local terms energy: -92.923213
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -20.087
flat angles C4'-P-C4' energy: -12.731
flat angles P-C4'-P energy: -15.868
tors. eta vs tors. theta energy: -25.319
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: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -522.537459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.537459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.028649 (E_RNA)
where:
Base-Base interactions energy: -385.896
where: short stacking energy: -150.202
Base-Backbone interact. energy: -0.002
local terms energy: -137.130630
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -18.289
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -45.558
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -524.869609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.869609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.777282 (E_RNA)
where:
Base-Base interactions energy: -379.833
where: short stacking energy: -149.306
Base-Backbone interact. energy: -0.282
local terms energy: -145.663246
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -48.352
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: 3, replica: 4
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -515.650994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.650994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.854967 (E_RNA)
where:
Base-Base interactions energy: -368.513
where: short stacking energy: -141.221
Base-Backbone interact. energy: -0.024
local terms energy: -148.447170
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -30.807
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 208
Temperature: 1.092857
Total energy: -472.555110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.555110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.263096 (E_RNA)
where:
Base-Base interactions energy: -350.027
where: short stacking energy: -131.570
Base-Backbone interact. energy: -0.469
local terms energy: -122.767117
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -19.320
flat angles P-C4'-P energy: -16.868
tors. eta vs tors. theta energy: -42.306
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -428.407818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.407818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.771379 (E_RNA)
where:
Base-Base interactions energy: -319.992
where: short stacking energy: -117.882
Base-Backbone interact. energy: 1.016
local terms energy: -117.524453
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -22.875
flat angles C4'-P-C4' energy: -20.542
flat angles P-C4'-P energy: -12.551
tors. eta vs tors. theta energy: -37.852
Dist. restrs. and SS energy: 7.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -401.139006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.139006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.455478 (E_RNA)
where:
Base-Base interactions energy: -283.605
where: short stacking energy: -104.445
Base-Backbone interact. energy: 0.481
local terms energy: -122.331493
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -27.805
flat angles P-C4'-P energy: -12.258
tors. eta vs tors. theta energy: -31.412
Dist. restrs. and SS energy: 4.316 (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: 3
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -354.400643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.400643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.739533 (E_RNA)
where:
Base-Base interactions energy: -263.796
where: short stacking energy: -86.260
Base-Backbone interact. energy: 9.696
local terms energy: -111.638967
where:
bonds (distance) C4'-P energy: -16.239
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -22.826
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -25.293
Dist. restrs. and SS energy: 11.339 (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: 1
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -377.215207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.215207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.136360 (E_RNA)
where:
Base-Base interactions energy: -280.660
where: short stacking energy: -101.740
Base-Backbone interact. energy: -0.249
local terms energy: -98.227393
where:
bonds (distance) C4'-P energy: -11.710
bonds (distance) P-C4' energy: -22.074
flat angles C4'-P-C4' energy: -23.851
flat angles P-C4'-P energy: -13.377
tors. eta vs tors. theta energy: -27.216
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -530.496308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.496308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.943744 (E_RNA)
where:
Base-Base interactions energy: -380.740
where: short stacking energy: -146.162
Base-Backbone interact. energy: -0.000
local terms energy: -150.203440
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -22.434
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -45.981
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -519.302452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.302452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.564906 (E_RNA)
where:
Base-Base interactions energy: -370.726
where: short stacking energy: -137.096
Base-Backbone interact. energy: -0.007
local terms energy: -148.832182
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -24.627
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -46.321
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: 3, replica: 4
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -507.015558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.015558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.635744 (E_RNA)
where:
Base-Base interactions energy: -364.583
where: short stacking energy: -145.563
Base-Backbone interact. energy: -0.002
local terms energy: -143.105350
where:
bonds (distance) C4'-P energy: -21.736
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -46.917
Dist. restrs. and SS energy: 0.620 (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: 2
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -477.776193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.776193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.196625 (E_RNA)
where:
Base-Base interactions energy: -353.497
where: short stacking energy: -129.376
Base-Backbone interact. energy: -1.168
local terms energy: -123.531353
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -15.153
flat angles C4'-P-C4' energy: -24.611
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -41.319
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -431.875857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.875857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.002607 (E_RNA)
where:
Base-Base interactions energy: -319.631
where: short stacking energy: -118.244
Base-Backbone interact. energy: 0.186
local terms energy: -118.558122
where:
bonds (distance) C4'-P energy: -19.402
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -24.821
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -33.842
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 209
Temperature: 1.221429
Total energy: -402.308980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.308980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.085318 (E_RNA)
where:
Base-Base interactions energy: -285.979
where: short stacking energy: -109.792
Base-Backbone interact. energy: -0.175
local terms energy: -123.931712
where:
bonds (distance) C4'-P energy: -21.606
bonds (distance) P-C4' energy: -23.445
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -34.469
Dist. restrs. and SS energy: 7.776 (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: 3
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -360.870692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.870692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.745233 (E_RNA)
where:
Base-Base interactions energy: -263.287
where: short stacking energy: -88.747
Base-Backbone interact. energy: 7.589
local terms energy: -111.047226
where:
bonds (distance) C4'-P energy: -19.692
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -23.633
flat angles P-C4'-P energy: -15.031
tors. eta vs tors. theta energy: -29.141
Dist. restrs. and SS energy: 5.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -380.546586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.546586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.418226 (E_RNA)
where:
Base-Base interactions energy: -277.412
where: short stacking energy: -87.486
Base-Backbone interact. energy: -0.323
local terms energy: -103.683321
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -18.525
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -13.729
tors. eta vs tors. theta energy: -31.424
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -529.137952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.137952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.416056 (E_RNA)
where:
Base-Base interactions energy: -381.168
where: short stacking energy: -146.350
Base-Backbone interact. energy: -0.000
local terms energy: -148.247467
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -31.443
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 210
Temperature: 0.964286
Total energy: -520.586040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.586040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.169096 (E_RNA)
where:
Base-Base interactions energy: -378.306
where: short stacking energy: -142.873
Base-Backbone interact. energy: -0.001
local terms energy: -142.862222
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -27.831
flat angles P-C4'-P energy: -20.527
tors. eta vs tors. theta energy: -45.772
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: 3, replica: 4
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -510.557443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.557443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.815183 (E_RNA)
where:
Base-Base interactions energy: -366.097
where: short stacking energy: -134.937
Base-Backbone interact. energy: -0.003
local terms energy: -145.764889
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -26.578
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -470.367480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.367480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.031153 (E_RNA)
where:
Base-Base interactions energy: -342.444
where: short stacking energy: -130.640
Base-Backbone interact. energy: -0.461
local terms energy: -128.126714
where:
bonds (distance) C4'-P energy: -22.092
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -24.580
flat angles P-C4'-P energy: -13.510
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 210
Temperature: 1.157143
Total energy: -431.371444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.371444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.284963 (E_RNA)
where:
Base-Base interactions energy: -321.650
where: short stacking energy: -113.636
Base-Backbone interact. energy: -0.863
local terms energy: -111.772594
where:
bonds (distance) C4'-P energy: -17.309
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -22.197
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -31.992
Dist. restrs. and SS energy: 2.914 (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: 6
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -430.765042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.765042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.983792 (E_RNA)
where:
Base-Base interactions energy: -309.399
where: short stacking energy: -105.985
Base-Backbone interact. energy: 0.008
local terms energy: -122.593260
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -15.300
tors. eta vs tors. theta energy: -33.929
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -369.528639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.528639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.538427 (E_RNA)
where:
Base-Base interactions energy: -273.047
where: short stacking energy: -101.461
Base-Backbone interact. energy: -0.214
local terms energy: -103.276776
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -24.777
flat angles C4'-P-C4' energy: -17.357
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -25.862
Dist. restrs. and SS energy: 7.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -333.507091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.507091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.873795 (E_RNA)
where:
Base-Base interactions energy: -252.814
where: short stacking energy: -95.111
Base-Backbone interact. energy: 0.352
local terms energy: -92.412153
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -24.486
flat angles C4'-P-C4' energy: -25.498
flat angles P-C4'-P energy: -0.801
tors. eta vs tors. theta energy: -24.826
Dist. restrs. and SS energy: 11.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -531.199203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.199203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.379758 (E_RNA)
where:
Base-Base interactions energy: -378.944
where: short stacking energy: -144.201
Base-Backbone interact. energy: -0.002
local terms energy: -152.434189
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -45.604
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -520.413134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.413134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.287189 (E_RNA)
where:
Base-Base interactions energy: -370.519
where: short stacking energy: -141.757
Base-Backbone interact. energy: -0.051
local terms energy: -151.089150
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -23.732
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -22.103
tors. eta vs tors. theta energy: -49.655
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -511.989128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.989128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.289888 (E_RNA)
where:
Base-Base interactions energy: -369.172
where: short stacking energy: -139.712
Base-Backbone interact. energy: -0.049
local terms energy: -143.069761
where:
bonds (distance) C4'-P energy: -18.876
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -46.833
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: 4, replica: 2
=====================================
Write number: 211
Temperature: 1.092857
Total energy: -466.619489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.619489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.081045 (E_RNA)
where:
Base-Base interactions energy: -344.180
where: short stacking energy: -120.555
Base-Backbone interact. energy: -0.300
local terms energy: -122.601010
where:
bonds (distance) C4'-P energy: -23.757
bonds (distance) P-C4' energy: -19.540
flat angles C4'-P-C4' energy: -20.563
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -40.262
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: 8
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -405.236818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.236818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.191231 (E_RNA)
where:
Base-Base interactions energy: -295.511
where: short stacking energy: -108.166
Base-Backbone interact. energy: 0.005
local terms energy: -112.685482
where:
bonds (distance) C4'-P energy: -17.386
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -21.594
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -29.747
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 211
Temperature: 1.221429
Total energy: -414.704302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.776903 (E_RNA)
where:
Base-Base interactions energy: -295.488
where: short stacking energy: -110.574
Base-Backbone interact. energy: -0.169
local terms energy: -125.120129
where:
bonds (distance) C4'-P energy: -24.481
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -20.076
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -34.236
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -364.753826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.753826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.326451 (E_RNA)
where:
Base-Base interactions energy: -269.558
where: short stacking energy: -95.223
Base-Backbone interact. energy: -0.421
local terms energy: -104.347516
where:
bonds (distance) C4'-P energy: -21.716
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -21.612
flat angles P-C4'-P energy: -11.092
tors. eta vs tors. theta energy: -25.558
Dist. restrs. and SS energy: 9.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -336.683306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.683306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.289930 (E_RNA)
where:
Base-Base interactions energy: -235.598
where: short stacking energy: -78.087
Base-Backbone interact. energy: -0.158
local terms energy: -109.534177
where:
bonds (distance) C4'-P energy: -29.868
bonds (distance) P-C4' energy: -17.480
flat angles C4'-P-C4' energy: -20.843
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -24.843
Dist. restrs. and SS energy: 8.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -534.987883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.987883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.507337 (E_RNA)
where:
Base-Base interactions energy: -380.716
where: short stacking energy: -145.531
Base-Backbone interact. energy: -0.002
local terms energy: -154.789764
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -24.179
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -26.618
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -526.136214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.136214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.530679 (E_RNA)
where:
Base-Base interactions energy: -378.499
where: short stacking energy: -140.261
Base-Backbone interact. energy: -0.124
local terms energy: -147.907769
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -479.162997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.162997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.534293 (E_RNA)
where:
Base-Base interactions energy: -346.188
where: short stacking energy: -125.713
Base-Backbone interact. energy: -0.559
local terms energy: -132.787124
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -20.574
flat angles P-C4'-P energy: -14.820
tors. eta vs tors. theta energy: -42.074
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -509.223021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.223021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.297270 (E_RNA)
where:
Base-Base interactions energy: -364.450
where: short stacking energy: -137.671
Base-Backbone interact. energy: -0.002
local terms energy: -145.844827
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -26.418
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -46.561
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: 5, replica: 6
=====================================
Write number: 212
Temperature: 1.157143
Total energy: -424.501561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.501561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.826182 (E_RNA)
where:
Base-Base interactions energy: -306.334
where: short stacking energy: -116.955
Base-Backbone interact. energy: -0.217
local terms energy: -123.275313
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -24.793
flat angles P-C4'-P energy: -15.285
tors. eta vs tors. theta energy: -36.075
Dist. restrs. and SS energy: 5.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -411.574286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.574286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.490822 (E_RNA)
where:
Base-Base interactions energy: -306.626
where: short stacking energy: -106.758
Base-Backbone interact. energy: -0.010
local terms energy: -107.854748
where:
bonds (distance) C4'-P energy: -13.114
bonds (distance) P-C4' energy: -19.253
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -15.026
tors. eta vs tors. theta energy: -30.577
Dist. restrs. and SS energy: 2.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 212
Temperature: 1.285714
Total energy: -379.494200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.494200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.392141 (E_RNA)
where:
Base-Base interactions energy: -277.060
where: short stacking energy: -99.330
Base-Backbone interact. energy: -0.470
local terms energy: -108.862582
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -15.704
flat angles C4'-P-C4' energy: -23.244
flat angles P-C4'-P energy: -10.629
tors. eta vs tors. theta energy: -28.839
Dist. restrs. and SS energy: 6.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -330.507889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.507889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.930636 (E_RNA)
where:
Base-Base interactions energy: -263.212
where: short stacking energy: -92.469
Base-Backbone interact. energy: 3.982
local terms energy: -74.699851
where:
bonds (distance) C4'-P energy: -9.699
bonds (distance) P-C4' energy: -11.651
flat angles C4'-P-C4' energy: -17.063
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -24.366
Dist. restrs. and SS energy: 3.423 (S_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: 213
Temperature: 0.900000
Total energy: -543.647643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.647643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.712883 (E_RNA)
where:
Base-Base interactions energy: -386.734
where: short stacking energy: -145.724
Base-Backbone interact. energy: -0.001
local terms energy: -156.977894
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -35.105
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -46.317
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: 4
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -535.421096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.155040 (E_RNA)
where:
Base-Base interactions energy: -379.019
where: short stacking energy: -139.464
Base-Backbone interact. energy: -0.006
local terms energy: -157.129840
where:
bonds (distance) C4'-P energy: -23.028
bonds (distance) P-C4' energy: -31.599
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -478.720256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.720256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.975913 (E_RNA)
where:
Base-Base interactions energy: -355.539
where: short stacking energy: -130.906
Base-Backbone interact. energy: 1.771
local terms energy: -125.208055
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -13.272
flat angles C4'-P-C4' energy: -24.717
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -44.493
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -507.031475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.031475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.327031 (E_RNA)
where:
Base-Base interactions energy: -366.860
where: short stacking energy: -137.298
Base-Backbone interact. energy: -0.008
local terms energy: -140.458926
where:
bonds (distance) C4'-P energy: -26.551
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -21.496
flat angles P-C4'-P energy: -21.099
tors. eta vs tors. theta energy: -46.358
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: 213
Temperature: 1.157143
Total energy: -430.416053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.416053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.844506 (E_RNA)
where:
Base-Base interactions energy: -322.284
where: short stacking energy: -115.127
Base-Backbone interact. energy: 0.234
local terms energy: -111.794222
where:
bonds (distance) C4'-P energy: -17.316
bonds (distance) P-C4' energy: -16.510
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -16.458
tors. eta vs tors. theta energy: -33.512
Dist. restrs. and SS energy: 3.428 (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: 1
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -404.466399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.466399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.319045 (E_RNA)
where:
Base-Base interactions energy: -299.597
where: short stacking energy: -113.971
Base-Backbone interact. energy: -0.439
local terms energy: -113.283455
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -13.962
tors. eta vs tors. theta energy: -27.079
Dist. restrs. and SS energy: 8.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -376.909707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.909707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.221365 (E_RNA)
where:
Base-Base interactions energy: -280.124
where: short stacking energy: -90.041
Base-Backbone interact. energy: -0.038
local terms energy: -100.059632
where:
bonds (distance) C4'-P energy: -15.250
bonds (distance) P-C4' energy: -15.223
flat angles C4'-P-C4' energy: -19.400
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -31.132
Dist. restrs. and SS energy: 3.312 (S_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: 213
Temperature: 1.350000
Total energy: -333.125819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.125819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.746722 (E_RNA)
where:
Base-Base interactions energy: -252.653
where: short stacking energy: -92.134
Base-Backbone interact. energy: -0.293
local terms energy: -86.799952
where:
bonds (distance) C4'-P energy: -13.449
bonds (distance) P-C4' energy: -21.393
flat angles C4'-P-C4' energy: -17.900
flat angles P-C4'-P energy: -9.386
tors. eta vs tors. theta energy: -24.672
Dist. restrs. and SS energy: 6.621 (S_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: 214
Temperature: 0.900000
Total energy: -535.468834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.468834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.936921 (E_RNA)
where:
Base-Base interactions energy: -386.894
where: short stacking energy: -153.027
Base-Backbone interact. energy: -0.001
local terms energy: -149.839210
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -48.712
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.964286
Total energy: -524.955128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.955128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.020999 (E_RNA)
where:
Base-Base interactions energy: -371.050
where: short stacking energy: -145.393
Base-Backbone interact. energy: -0.242
local terms energy: -153.729002
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -23.981
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -46.485
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: 5
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -508.842453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.842453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.443753 (E_RNA)
where:
Base-Base interactions energy: -375.888
where: short stacking energy: -142.922
Base-Backbone interact. energy: -0.239
local terms energy: -133.317071
where:
bonds (distance) C4'-P energy: -21.414
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -23.694
flat angles P-C4'-P energy: -19.702
tors. eta vs tors. theta energy: -46.440
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -474.370576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.370576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.872988 (E_RNA)
where:
Base-Base interactions energy: -339.178
where: short stacking energy: -120.334
Base-Backbone interact. energy: -0.464
local terms energy: -135.230774
where:
bonds (distance) C4'-P energy: -21.397
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -18.377
tors. eta vs tors. theta energy: -41.740
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: 6
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -425.485930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.485930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.848094 (E_RNA)
where:
Base-Base interactions energy: -317.378
where: short stacking energy: -108.412
Base-Backbone interact. energy: 0.184
local terms energy: -111.653876
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -13.849
flat angles C4'-P-C4' energy: -26.525
flat angles P-C4'-P energy: -15.962
tors. eta vs tors. theta energy: -29.139
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.221429
Total energy: -415.960115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.960115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.635877 (E_RNA)
where:
Base-Base interactions energy: -297.338
where: short stacking energy: -104.333
Base-Backbone interact. energy: -0.255
local terms energy: -123.043146
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -23.912
flat angles P-C4'-P energy: -18.396
tors. eta vs tors. theta energy: -35.966
Dist. restrs. and SS energy: 4.676 (S_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: 214
Temperature: 1.285714
Total energy: -401.684145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.684145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.073538 (E_RNA)
where:
Base-Base interactions energy: -296.480
where: short stacking energy: -99.204
Base-Backbone interact. energy: 2.009
local terms energy: -108.602841
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -24.301
flat angles P-C4'-P energy: -11.420
tors. eta vs tors. theta energy: -28.624
Dist. restrs. and SS energy: 1.389 (S_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: 214
Temperature: 1.350000
Total energy: -332.219711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.219711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.519107 (E_RNA)
where:
Base-Base interactions energy: -250.212
where: short stacking energy: -93.937
Base-Backbone interact. energy: -0.207
local terms energy: -91.099891
where:
bonds (distance) C4'-P energy: -13.074
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -17.825
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -22.817
Dist. restrs. and SS energy: 9.299 (S_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: 215
Temperature: 0.900000
Total energy: -525.470614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.470614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.716595 (E_RNA)
where:
Base-Base interactions energy: -375.233
where: short stacking energy: -143.008
Base-Backbone interact. energy: -0.243
local terms energy: -151.309072
where:
bonds (distance) C4'-P energy: -28.907
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -25.825
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -46.458
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 215
Temperature: 0.964286
Total energy: -530.486714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.486714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.718611 (E_RNA)
where:
Base-Base interactions energy: -378.445
where: short stacking energy: -137.442
Base-Backbone interact. energy: -0.006
local terms energy: -152.267841
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -27.036
flat angles P-C4'-P energy: -20.166
tors. eta vs tors. theta energy: -45.288
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -516.344558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.344558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.578993 (E_RNA)
where:
Base-Base interactions energy: -374.028
where: short stacking energy: -140.906
Base-Backbone interact. energy: -0.002
local terms energy: -142.549489
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -22.141
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -44.856
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: 2
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -476.909601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.909601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.442857 (E_RNA)
where:
Base-Base interactions energy: -343.857
where: short stacking energy: -126.960
Base-Backbone interact. energy: -0.453
local terms energy: -133.133140
where:
bonds (distance) C4'-P energy: -22.035
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -27.768
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -41.046
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -409.606051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.606051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.586809 (E_RNA)
where:
Base-Base interactions energy: -297.600
where: short stacking energy: -109.556
Base-Backbone interact. energy: 2.185
local terms energy: -120.172595
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -21.646
flat angles P-C4'-P energy: -19.567
tors. eta vs tors. theta energy: -34.879
Dist. restrs. and SS energy: 5.981 (S_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: 215
Temperature: 1.221429
Total energy: -417.201935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.201935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.928896 (E_RNA)
where:
Base-Base interactions energy: -310.294
where: short stacking energy: -114.625
Base-Backbone interact. energy: -0.093
local terms energy: -112.542271
where:
bonds (distance) C4'-P energy: -17.564
bonds (distance) P-C4' energy: -19.094
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -32.992
Dist. restrs. and SS energy: 5.727 (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: 1
=====================================
Write number: 215
Temperature: 1.285714
Total energy: -416.910205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.910205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.931817 (E_RNA)
where:
Base-Base interactions energy: -299.696
where: short stacking energy: -102.625
Base-Backbone interact. energy: -0.304
local terms energy: -120.932238
where:
bonds (distance) C4'-P energy: -23.269
bonds (distance) P-C4' energy: -17.361
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -33.818
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -326.854592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.854592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.600507 (E_RNA)
where:
Base-Base interactions energy: -240.266
where: short stacking energy: -85.857
Base-Backbone interact. energy: 0.668
local terms energy: -101.002487
where:
bonds (distance) C4'-P energy: -23.753
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -14.983
flat angles P-C4'-P energy: -12.398
tors. eta vs tors. theta energy: -25.535
Dist. restrs. and SS energy: 13.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -527.377754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.377754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.808824 (E_RNA)
where:
Base-Base interactions energy: -379.577
where: short stacking energy: -142.075
Base-Backbone interact. energy: -0.001
local terms energy: -148.230528
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -49.599
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -527.561451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.561451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.069945 (E_RNA)
where:
Base-Base interactions energy: -376.006
where: short stacking energy: -139.047
Base-Backbone interact. energy: -0.007
local terms energy: -152.057684
where:
bonds (distance) C4'-P energy: -24.583
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -19.830
tors. eta vs tors. theta energy: -46.388
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: 3, replica: 5
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -508.932819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.932819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.993007 (E_RNA)
where:
Base-Base interactions energy: -362.599
where: short stacking energy: -138.144
Base-Backbone interact. energy: -0.037
local terms energy: -146.356809
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -31.924
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -43.530
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -484.286671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.286671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.731690 (E_RNA)
where:
Base-Base interactions energy: -352.796
where: short stacking energy: -130.689
Base-Backbone interact. energy: -0.261
local terms energy: -131.674696
where:
bonds (distance) C4'-P energy: -22.048
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -43.999
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -422.297498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.297498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.333907 (E_RNA)
where:
Base-Base interactions energy: -306.458
where: short stacking energy: -120.278
Base-Backbone interact. energy: -0.326
local terms energy: -121.550307
where:
bonds (distance) C4'-P energy: -22.053
bonds (distance) P-C4' energy: -20.365
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -32.363
Dist. restrs. and SS energy: 6.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -392.888384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.888384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.187016 (E_RNA)
where:
Base-Base interactions energy: -289.431
where: short stacking energy: -108.917
Base-Backbone interact. energy: 0.098
local terms energy: -110.854459
where:
bonds (distance) C4'-P energy: -16.534
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -27.574
Dist. restrs. and SS energy: 7.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -404.288131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.288131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.137064 (E_RNA)
where:
Base-Base interactions energy: -300.084
where: short stacking energy: -111.566
Base-Backbone interact. energy: 1.887
local terms energy: -112.940002
where:
bonds (distance) C4'-P energy: -13.107
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -23.580
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -32.959
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: 8, replica: 3
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -337.746133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.746133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.215829 (E_RNA)
where:
Base-Base interactions energy: -263.466
where: short stacking energy: -82.649
Base-Backbone interact. energy: 10.322
local terms energy: -92.071706
where:
bonds (distance) C4'-P energy: -16.978
bonds (distance) P-C4' energy: -25.545
flat angles C4'-P-C4' energy: -13.530
flat angles P-C4'-P energy: -11.748
tors. eta vs tors. theta energy: -24.270
Dist. restrs. and SS energy: 7.470 (S_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: 217
Temperature: 0.900000
Total energy: -530.415075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.415075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.849907 (E_RNA)
where:
Base-Base interactions energy: -380.803
where: short stacking energy: -143.989
Base-Backbone interact. energy: 1.073
local terms energy: -152.963645
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -45.751
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -520.506887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.506887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.025960 (E_RNA)
where:
Base-Base interactions energy: -364.734
where: short stacking energy: -139.515
Base-Backbone interact. energy: -0.003
local terms energy: -156.289055
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -46.533
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -510.471211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.471211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.139782 (E_RNA)
where:
Base-Base interactions energy: -374.631
where: short stacking energy: -139.878
Base-Backbone interact. energy: -0.212
local terms energy: -136.297050
where:
bonds (distance) C4'-P energy: -15.450
bonds (distance) P-C4' energy: -24.087
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -47.155
Dist. restrs. and SS energy: 0.669 (S_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: 217
Temperature: 1.092857
Total energy: -480.964826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.964826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.698954 (E_RNA)
where:
Base-Base interactions energy: -347.927
where: short stacking energy: -124.065
Base-Backbone interact. energy: -0.766
local terms energy: -133.005461
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -24.561
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -15.677
tors. eta vs tors. theta energy: -41.944
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -434.618987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.618987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.014213 (E_RNA)
where:
Base-Base interactions energy: -317.680
where: short stacking energy: -109.362
Base-Backbone interact. energy: -0.021
local terms energy: -121.312568
where:
bonds (distance) C4'-P energy: -21.200
bonds (distance) P-C4' energy: -22.657
flat angles C4'-P-C4' energy: -21.675
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -32.630
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: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.221429
Total energy: -417.290707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.290707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.312610 (E_RNA)
where:
Base-Base interactions energy: -300.069
where: short stacking energy: -108.957
Base-Backbone interact. energy: 0.285
local terms energy: -121.528494
where:
bonds (distance) C4'-P energy: -22.678
bonds (distance) P-C4' energy: -20.878
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -31.704
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -377.785634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.785634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.258903 (E_RNA)
where:
Base-Base interactions energy: -279.076
where: short stacking energy: -95.978
Base-Backbone interact. energy: -0.874
local terms energy: -105.308571
where:
bonds (distance) C4'-P energy: -12.042
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -17.906
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -31.331
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: 8, replica: 3
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -330.604131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.604131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.812002 (E_RNA)
where:
Base-Base interactions energy: -253.042
where: short stacking energy: -83.302
Base-Backbone interact. energy: 2.183
local terms energy: -86.952607
where:
bonds (distance) C4'-P energy: -16.092
bonds (distance) P-C4' energy: -22.235
flat angles C4'-P-C4' energy: -21.860
flat angles P-C4'-P energy: -4.307
tors. eta vs tors. theta energy: -22.459
Dist. restrs. and SS energy: 7.208 (S_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: 218
Temperature: 0.900000
Total energy: -543.109153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.109153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.305225 (E_RNA)
where:
Base-Base interactions energy: -377.586
where: short stacking energy: -145.801
Base-Backbone interact. energy: -0.012
local terms energy: -165.706706
where:
bonds (distance) C4'-P energy: -31.785
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -26.228
tors. eta vs tors. theta energy: -48.864
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -531.498161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.498161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.371352 (E_RNA)
where:
Base-Base interactions energy: -371.708
where: short stacking energy: -139.578
Base-Backbone interact. energy: -0.000
local terms energy: -161.287379
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -27.212
tors. eta vs tors. theta energy: -47.879
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -517.538186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.538186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.852775 (E_RNA)
where:
Base-Base interactions energy: -367.550
where: short stacking energy: -142.684
Base-Backbone interact. energy: -0.001
local terms energy: -150.301669
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -47.575
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -475.795551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.795551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.708414 (E_RNA)
where:
Base-Base interactions energy: -339.481
where: short stacking energy: -121.891
Base-Backbone interact. energy: -0.292
local terms energy: -136.935174
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -24.063
flat angles C4'-P-C4' energy: -21.611
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -37.539
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: 5, replica: 8
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -436.843810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.843810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.770185 (E_RNA)
where:
Base-Base interactions energy: -319.434
where: short stacking energy: -118.684
Base-Backbone interact. energy: 0.708
local terms energy: -121.206065
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -26.255
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -33.934
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -393.775141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.775141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.833835 (E_RNA)
where:
Base-Base interactions energy: -291.946
where: short stacking energy: -104.506
Base-Backbone interact. energy: 1.635
local terms energy: -106.522916
where:
bonds (distance) C4'-P energy: -16.817
bonds (distance) P-C4' energy: -19.263
flat angles C4'-P-C4' energy: -22.509
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -33.650
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 218
Temperature: 1.285714
Total energy: -396.457893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.457893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.191482 (E_RNA)
where:
Base-Base interactions energy: -274.259
where: short stacking energy: -100.822
Base-Backbone interact. energy: -0.521
local terms energy: -128.411407
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -23.428
flat angles P-C4'-P energy: -24.255
tors. eta vs tors. theta energy: -32.181
Dist. restrs. and SS energy: 6.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -324.809094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.809094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.549610 (E_RNA)
where:
Base-Base interactions energy: -228.407
where: short stacking energy: -75.196
Base-Backbone interact. energy: -0.478
local terms energy: -102.664760
where:
bonds (distance) C4'-P energy: -22.237
bonds (distance) P-C4' energy: -24.094
flat angles C4'-P-C4' energy: -23.397
flat angles P-C4'-P energy: -10.456
tors. eta vs tors. theta energy: -22.480
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: 1, replica: 7
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -535.860894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.860894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.540240 (E_RNA)
where:
Base-Base interactions energy: -378.008
where: short stacking energy: -145.877
Base-Backbone interact. energy: -0.242
local terms energy: -158.289977
where:
bonds (distance) C4'-P energy: -28.356
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -522.550080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.550080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.119221 (E_RNA)
where:
Base-Base interactions energy: -374.706
where: short stacking energy: -146.648
Base-Backbone interact. energy: -0.000
local terms energy: -148.412760
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -26.594
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -25.587
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -520.957289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.957289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.033736 (E_RNA)
where:
Base-Base interactions energy: -376.691
where: short stacking energy: -138.840
Base-Backbone interact. energy: -0.000
local terms energy: -144.937529
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -23.813
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -45.435
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -478.520323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.520323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.177044 (E_RNA)
where:
Base-Base interactions energy: -350.952
where: short stacking energy: -128.357
Base-Backbone interact. energy: -0.429
local terms energy: -127.796275
where:
bonds (distance) C4'-P energy: -21.469
bonds (distance) P-C4' energy: -23.350
flat angles C4'-P-C4' energy: -22.860
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -38.545
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: 8
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -440.741995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.741995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.016005 (E_RNA)
where:
Base-Base interactions energy: -321.893
where: short stacking energy: -106.420
Base-Backbone interact. energy: -0.008
local terms energy: -120.304157
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -24.808
flat angles P-C4'-P energy: -14.877
tors. eta vs tors. theta energy: -35.505
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 219
Temperature: 1.221429
Total energy: -412.453609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.453609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.344885 (E_RNA)
where:
Base-Base interactions energy: -292.031
where: short stacking energy: -100.897
Base-Backbone interact. energy: 1.793
local terms energy: -125.106684
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -19.857
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -31.995
Dist. restrs. and SS energy: 2.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -388.574186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.574186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.184738 (E_RNA)
where:
Base-Base interactions energy: -282.550
where: short stacking energy: -99.057
Base-Backbone interact. energy: -0.380
local terms energy: -109.254781
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -16.971
flat angles C4'-P-C4' energy: -19.519
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -32.745
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -329.442144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.442144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.900346 (E_RNA)
where:
Base-Base interactions energy: -246.492
where: short stacking energy: -100.002
Base-Backbone interact. energy: 1.440
local terms energy: -96.848847
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -13.702
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -16.459
tors. eta vs tors. theta energy: -22.780
Dist. restrs. and SS energy: 12.458 (S_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: 220
Temperature: 0.900000
Total energy: -537.605793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.605793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.839705 (E_RNA)
where:
Base-Base interactions energy: -390.033
where: short stacking energy: -149.066
Base-Backbone interact. energy: -0.003
local terms energy: -147.803709
where:
bonds (distance) C4'-P energy: -19.710
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -532.262578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.262578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.716032 (E_RNA)
where:
Base-Base interactions energy: -376.313
where: short stacking energy: -140.938
Base-Backbone interact. energy: -0.002
local terms energy: -156.401150
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -485.417334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.417334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.012486 (E_RNA)
where:
Base-Base interactions energy: -356.129
where: short stacking energy: -124.577
Base-Backbone interact. energy: -0.506
local terms energy: -129.376958
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -40.519
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -518.063376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.063376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.472563 (E_RNA)
where:
Base-Base interactions energy: -377.258
where: short stacking energy: -146.666
Base-Backbone interact. energy: -0.000
local terms energy: -141.337090
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -29.727
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -47.312
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -408.771534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.771534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.014186 (E_RNA)
where:
Base-Base interactions energy: -301.127
where: short stacking energy: -115.629
Base-Backbone interact. energy: 1.818
local terms energy: -112.705137
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -21.448
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -33.533
Dist. restrs. and SS energy: 3.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -409.233656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.233656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.439027 (E_RNA)
where:
Base-Base interactions energy: -296.378
where: short stacking energy: -102.142
Base-Backbone interact. energy: -0.027
local terms energy: -118.034196
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -23.505
flat angles C4'-P-C4' energy: -21.182
flat angles P-C4'-P energy: -11.987
tors. eta vs tors. theta energy: -34.680
Dist. restrs. and SS energy: 5.205 (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: 1
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -392.063218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.063218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.045408 (E_RNA)
where:
Base-Base interactions energy: -280.031
where: short stacking energy: -94.802
Base-Backbone interact. energy: -0.233
local terms energy: -122.781287
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -21.627
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -31.682
Dist. restrs. and SS energy: 10.982 (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: 3
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -343.968809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.968809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.387084 (E_RNA)
where:
Base-Base interactions energy: -237.967
where: short stacking energy: -87.931
Base-Backbone interact. energy: -0.269
local terms energy: -115.151598
where:
bonds (distance) C4'-P energy: -20.386
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -13.571
tors. eta vs tors. theta energy: -25.194
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: 7
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -533.507926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.507926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.666539 (E_RNA)
where:
Base-Base interactions energy: -382.402
where: short stacking energy: -141.978
Base-Backbone interact. energy: -0.002
local terms energy: -151.263361
where:
bonds (distance) C4'-P energy: -22.472
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -47.760
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: 5
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -531.014314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.014314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.209712 (E_RNA)
where:
Base-Base interactions energy: -385.383
where: short stacking energy: -148.601
Base-Backbone interact. energy: -0.001
local terms energy: -145.825593
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -23.856
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -24.467
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -493.243564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.243564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.690465 (E_RNA)
where:
Base-Base interactions energy: -366.506
where: short stacking energy: -132.313
Base-Backbone interact. energy: -0.419
local terms energy: -126.766224
where:
bonds (distance) C4'-P energy: -19.610
bonds (distance) P-C4' energy: -20.856
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -18.385
tors. eta vs tors. theta energy: -40.584
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: 4, replica: 4
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -506.941962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.941962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.531798 (E_RNA)
where:
Base-Base interactions energy: -369.044
where: short stacking energy: -139.952
Base-Backbone interact. energy: -0.042
local terms energy: -138.446283
where:
bonds (distance) C4'-P energy: -21.670
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -44.123
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 221
Temperature: 1.157143
Total energy: -440.142882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.142882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.330618 (E_RNA)
where:
Base-Base interactions energy: -327.653
where: short stacking energy: -117.422
Base-Backbone interact. energy: -0.650
local terms energy: -115.028570
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -13.556
flat angles C4'-P-C4' energy: -21.381
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -34.010
Dist. restrs. and SS energy: 3.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -413.721918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.721918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.602078 (E_RNA)
where:
Base-Base interactions energy: -298.407
where: short stacking energy: -106.492
Base-Backbone interact. energy: 0.717
local terms energy: -120.912650
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -20.339
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -29.859
Dist. restrs. and SS energy: 4.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -398.076296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.076296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.294939 (E_RNA)
where:
Base-Base interactions energy: -297.044
where: short stacking energy: -108.062
Base-Backbone interact. energy: 1.925
local terms energy: -107.176824
where:
bonds (distance) C4'-P energy: -17.002
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -22.089
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -29.880
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -336.184133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.184133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.660302 (E_RNA)
where:
Base-Base interactions energy: -239.728
where: short stacking energy: -84.526
Base-Backbone interact. energy: 0.149
local terms energy: -106.080611
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -7.570
tors. eta vs tors. theta energy: -25.821
Dist. restrs. and SS energy: 9.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -531.302318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.302318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.450096 (E_RNA)
where:
Base-Base interactions energy: -382.564
where: short stacking energy: -140.112
Base-Backbone interact. energy: -0.001
local terms energy: -148.884345
where:
bonds (distance) C4'-P energy: -21.869
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -26.984
tors. eta vs tors. theta energy: -46.502
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -525.304350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.304350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.394620 (E_RNA)
where:
Base-Base interactions energy: -370.711
where: short stacking energy: -136.976
Base-Backbone interact. energy: 0.051
local terms energy: -154.733978
where:
bonds (distance) C4'-P energy: -19.892
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -48.938
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: 4
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -511.911009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.911009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.759119 (E_RNA)
where:
Base-Base interactions energy: -367.101
where: short stacking energy: -139.744
Base-Backbone interact. energy: -0.001
local terms energy: -145.657459
where:
bonds (distance) C4'-P energy: -30.491
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -25.712
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -45.717
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 222
Temperature: 1.092857
Total energy: -466.248283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.248283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.003256 (E_RNA)
where:
Base-Base interactions energy: -347.836
where: short stacking energy: -124.986
Base-Backbone interact. energy: -0.843
local terms energy: -122.324866
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -22.883
flat angles P-C4'-P energy: -15.848
tors. eta vs tors. theta energy: -40.103
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: 5, replica: 6
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -439.790990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.790990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.796226 (E_RNA)
where:
Base-Base interactions energy: -327.350
where: short stacking energy: -119.438
Base-Backbone interact. energy: -0.153
local terms energy: -115.292845
where:
bonds (distance) C4'-P energy: -22.938
bonds (distance) P-C4' energy: -21.503
flat angles C4'-P-C4' energy: -23.927
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -31.932
Dist. restrs. and SS energy: 3.005 (S_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: 222
Temperature: 1.221429
Total energy: -408.820271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.820271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.822266 (E_RNA)
where:
Base-Base interactions energy: -295.632
where: short stacking energy: -111.782
Base-Backbone interact. energy: -0.030
local terms energy: -116.160069
where:
bonds (distance) C4'-P energy: -22.726
bonds (distance) P-C4' energy: -18.197
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -15.463
tors. eta vs tors. theta energy: -33.767
Dist. restrs. and SS energy: 3.002 (S_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: 222
Temperature: 1.285714
Total energy: -384.478888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.478888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.046607 (E_RNA)
where:
Base-Base interactions energy: -287.399
where: short stacking energy: -107.277
Base-Backbone interact. energy: -0.184
local terms energy: -100.463667
where:
bonds (distance) C4'-P energy: -13.292
bonds (distance) P-C4' energy: -19.101
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -28.135
Dist. restrs. and SS energy: 3.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -404.142834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.142834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.837522 (E_RNA)
where:
Base-Base interactions energy: -290.375
where: short stacking energy: -101.125
Base-Backbone interact. energy: -0.009
local terms energy: -116.671507
where:
bonds (distance) C4'-P energy: -16.330
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -23.011
flat angles P-C4'-P energy: -18.587
tors. eta vs tors. theta energy: -33.551
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -538.833141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.833141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.953157 (E_RNA)
where:
Base-Base interactions energy: -391.448
where: short stacking energy: -149.197
Base-Backbone interact. energy: -0.001
local terms energy: -147.504460
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -22.680
flat angles C4'-P-C4' energy: -28.494
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -46.567
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: 223
Temperature: 0.964286
Total energy: -529.892849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.892849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.101332 (E_RNA)
where:
Base-Base interactions energy: -378.639
where: short stacking energy: -143.180
Base-Backbone interact. energy: -0.009
local terms energy: -151.453168
where:
bonds (distance) C4'-P energy: -24.722
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -50.767
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: 4
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -510.696965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.696965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.053974 (E_RNA)
where:
Base-Base interactions energy: -372.945
where: short stacking energy: -145.660
Base-Backbone interact. energy: -0.001
local terms energy: -138.107999
where:
bonds (distance) C4'-P energy: -16.558
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -47.680
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -447.540370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.540370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.283316 (E_RNA)
where:
Base-Base interactions energy: -330.221
where: short stacking energy: -117.717
Base-Backbone interact. energy: 2.311
local terms energy: -123.374195
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -25.730
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -34.754
Dist. restrs. and SS energy: 3.743 (S_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: 223
Temperature: 1.157143
Total energy: -458.897495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.897495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.552578 (E_RNA)
where:
Base-Base interactions energy: -323.769
where: short stacking energy: -120.254
Base-Backbone interact. energy: 2.821
local terms energy: -142.604096
where:
bonds (distance) C4'-P energy: -28.907
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -18.599
tors. eta vs tors. theta energy: -39.769
Dist. restrs. and SS energy: 4.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -389.469383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.469383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.859925 (E_RNA)
where:
Base-Base interactions energy: -273.965
where: short stacking energy: -101.713
Base-Backbone interact. energy: -0.517
local terms energy: -119.377918
where:
bonds (distance) C4'-P energy: -31.255
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -19.312
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -27.244
Dist. restrs. and SS energy: 4.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -388.818613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.554800 (E_RNA)
where:
Base-Base interactions energy: -285.305
where: short stacking energy: -112.997
Base-Backbone interact. energy: -0.564
local terms energy: -107.685465
where:
bonds (distance) C4'-P energy: -18.921
bonds (distance) P-C4' energy: -20.871
flat angles C4'-P-C4' energy: -21.982
flat angles P-C4'-P energy: -16.365
tors. eta vs tors. theta energy: -29.547
Dist. restrs. and SS energy: 4.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -407.674691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.674691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.403467 (E_RNA)
where:
Base-Base interactions energy: -295.904
where: short stacking energy: -104.078
Base-Backbone interact. energy: -0.014
local terms energy: -113.485479
where:
bonds (distance) C4'-P energy: -16.392
bonds (distance) P-C4' energy: -18.225
flat angles C4'-P-C4' energy: -24.280
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -35.804
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -531.788183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.788183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.008649 (E_RNA)
where:
Base-Base interactions energy: -384.886
where: short stacking energy: -144.695
Base-Backbone interact. energy: -0.003
local terms energy: -147.119664
where:
bonds (distance) C4'-P energy: -21.497
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -527.548163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.548163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.722263 (E_RNA)
where:
Base-Base interactions energy: -383.785
where: short stacking energy: -148.194
Base-Backbone interact. energy: -0.003
local terms energy: -143.934312
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -47.214
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -524.625064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.625064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.930481 (E_RNA)
where:
Base-Base interactions energy: -371.888
where: short stacking energy: -139.540
Base-Backbone interact. energy: -0.000
local terms energy: -153.042512
where:
bonds (distance) C4'-P energy: -23.165
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -50.352
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -442.918408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.918408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.751265 (E_RNA)
where:
Base-Base interactions energy: -324.552
where: short stacking energy: -120.603
Base-Backbone interact. energy: -0.337
local terms energy: -120.861863
where:
bonds (distance) C4'-P energy: -23.336
bonds (distance) P-C4' energy: -15.373
flat angles C4'-P-C4' energy: -26.136
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -36.580
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -475.052577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.052577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.328400 (E_RNA)
where:
Base-Base interactions energy: -346.379
where: short stacking energy: -129.653
Base-Backbone interact. energy: 0.561
local terms energy: -129.510616
where:
bonds (distance) C4'-P energy: -20.143
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -25.333
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -42.717
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -367.088421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.088421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.054477 (E_RNA)
where:
Base-Base interactions energy: -277.325
where: short stacking energy: -92.040
Base-Backbone interact. energy: 0.779
local terms energy: -98.508558
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -18.437
flat angles C4'-P-C4' energy: -23.340
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -23.295
Dist. restrs. and SS energy: 7.966 (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: 8
=====================================
Write number: 224
Temperature: 1.285714
Total energy: -409.867681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.867681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.676324 (E_RNA)
where:
Base-Base interactions energy: -304.377
where: short stacking energy: -105.431
Base-Backbone interact. energy: -0.004
local terms energy: -108.295111
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -17.447
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -2.837
tors. eta vs tors. theta energy: -36.559
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -379.293060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.293060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.658242 (E_RNA)
where:
Base-Base interactions energy: -286.067
where: short stacking energy: -108.896
Base-Backbone interact. energy: 2.657
local terms energy: -101.248331
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -12.748
flat angles C4'-P-C4' energy: -22.749
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -33.807
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -531.416887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.416887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.727711 (E_RNA)
where:
Base-Base interactions energy: -380.280
where: short stacking energy: -144.844
Base-Backbone interact. energy: -0.020
local terms energy: -151.427976
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -25.663
flat angles C4'-P-C4' energy: -28.569
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -526.481600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.481600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.714511 (E_RNA)
where:
Base-Base interactions energy: -380.366
where: short stacking energy: -142.697
Base-Backbone interact. energy: -0.056
local terms energy: -146.348972
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -23.783
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -45.941
Dist. restrs. and SS energy: 0.233 (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: 5
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -519.238737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.238737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.484698 (E_RNA)
where:
Base-Base interactions energy: -376.586
where: short stacking energy: -138.483
Base-Backbone interact. energy: -0.002
local terms energy: -142.896643
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -19.705
flat angles C4'-P-C4' energy: -27.248
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -48.118
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -476.999869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.999869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.471474 (E_RNA)
where:
Base-Base interactions energy: -355.695
where: short stacking energy: -134.042
Base-Backbone interact. energy: -0.455
local terms energy: -121.321818
where:
bonds (distance) C4'-P energy: -15.864
bonds (distance) P-C4' energy: -15.532
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -41.565
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: 5, replica: 6
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -439.494292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.494292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.859944 (E_RNA)
where:
Base-Base interactions energy: -315.668
where: short stacking energy: -112.501
Base-Backbone interact. energy: 0.845
local terms energy: -127.037419
where:
bonds (distance) C4'-P energy: -15.397
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -20.356
tors. eta vs tors. theta energy: -34.709
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 225
Temperature: 1.221429
Total energy: -409.260729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.260729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.554706 (E_RNA)
where:
Base-Base interactions energy: -298.683
where: short stacking energy: -104.509
Base-Backbone interact. energy: -0.007
local terms energy: -113.865184
where:
bonds (distance) C4'-P energy: -18.888
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -26.402
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: -32.075
Dist. restrs. and SS energy: 3.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 225
Temperature: 1.285714
Total energy: -364.145425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.301211 (E_RNA)
where:
Base-Base interactions energy: -262.253
where: short stacking energy: -93.898
Base-Backbone interact. energy: 0.192
local terms energy: -108.240473
where:
bonds (distance) C4'-P energy: -19.266
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -21.417
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -20.367
Dist. restrs. and SS energy: 6.156 (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: 1
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -389.312319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.312319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.174943 (E_RNA)
where:
Base-Base interactions energy: -291.073
where: short stacking energy: -105.160
Base-Backbone interact. energy: 1.237
local terms energy: -102.338788
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -16.380
flat angles C4'-P-C4' energy: -22.547
flat angles P-C4'-P energy: -7.895
tors. eta vs tors. theta energy: -32.833
Dist. restrs. and SS energy: 2.863 (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: 4
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -524.662294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.662294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.018551 (E_RNA)
where:
Base-Base interactions energy: -372.787
where: short stacking energy: -143.784
Base-Backbone interact. energy: -0.180
local terms energy: -152.299143
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -46.085
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -536.256263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.256263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.652809 (E_RNA)
where:
Base-Base interactions energy: -383.247
where: short stacking energy: -148.743
Base-Backbone interact. energy: -0.011
local terms energy: -153.394671
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -25.300
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -47.997
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -503.025883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.025883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.685975 (E_RNA)
where:
Base-Base interactions energy: -361.742
where: short stacking energy: -145.172
Base-Backbone interact. energy: -0.001
local terms energy: -142.943102
where:
bonds (distance) C4'-P energy: -21.510
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -26.396
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -48.111
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: 4, replica: 2
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -481.855705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.855705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.528938 (E_RNA)
where:
Base-Base interactions energy: -345.931
where: short stacking energy: -125.218
Base-Backbone interact. energy: -0.431
local terms energy: -136.166917
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -15.551
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -42.091
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: 6
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -436.441287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.441287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.380732 (E_RNA)
where:
Base-Base interactions energy: -307.003
where: short stacking energy: -111.753
Base-Backbone interact. energy: -0.130
local terms energy: -132.247727
where:
bonds (distance) C4'-P energy: -17.424
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -28.925
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -34.042
Dist. restrs. and SS energy: 2.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -410.066107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.066107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.381681 (E_RNA)
where:
Base-Base interactions energy: -302.717
where: short stacking energy: -102.154
Base-Backbone interact. energy: -0.091
local terms energy: -109.573988
where:
bonds (distance) C4'-P energy: -22.048
bonds (distance) P-C4' energy: -22.870
flat angles C4'-P-C4' energy: -24.336
flat angles P-C4'-P energy: -6.746
tors. eta vs tors. theta energy: -33.573
Dist. restrs. and SS energy: 2.316 (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: 1
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -375.537230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.537230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.252143 (E_RNA)
where:
Base-Base interactions energy: -276.146
where: short stacking energy: -99.431
Base-Backbone interact. energy: -0.160
local terms energy: -104.946397
where:
bonds (distance) C4'-P energy: -22.104
bonds (distance) P-C4' energy: -19.198
flat angles C4'-P-C4' energy: -21.948
flat angles P-C4'-P energy: -13.924
tors. eta vs tors. theta energy: -27.772
Dist. restrs. and SS energy: 5.715 (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: 226
Temperature: 1.350000
Total energy: -342.097860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.097860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.343165 (E_RNA)
where:
Base-Base interactions energy: -257.742
where: short stacking energy: -74.221
Base-Backbone interact. energy: -0.427
local terms energy: -87.174728
where:
bonds (distance) C4'-P energy: -17.419
bonds (distance) P-C4' energy: -20.201
flat angles C4'-P-C4' energy: -16.574
flat angles P-C4'-P energy: -11.776
tors. eta vs tors. theta energy: -21.205
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -522.690017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.690017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.909659 (E_RNA)
where:
Base-Base interactions energy: -371.279
where: short stacking energy: -138.948
Base-Backbone interact. energy: -0.018
local terms energy: -151.612971
where:
bonds (distance) C4'-P energy: -23.893
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -25.970
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -47.685
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -536.626964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.626964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.023659 (E_RNA)
where:
Base-Base interactions energy: -382.589
where: short stacking energy: -143.666
Base-Backbone interact. energy: -0.008
local terms energy: -154.427074
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -21.820
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -520.657017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.657017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.391150 (E_RNA)
where:
Base-Base interactions energy: -368.472
where: short stacking energy: -147.484
Base-Backbone interact. energy: -0.006
local terms energy: -152.913342
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -47.734
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -491.374994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.374994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.488676 (E_RNA)
where:
Base-Base interactions energy: -348.585
where: short stacking energy: -125.850
Base-Backbone interact. energy: -0.484
local terms energy: -142.419407
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -22.186
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -42.654
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: 6
=====================================
Write number: 227
Temperature: 1.157143
Total energy: -426.154358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.154358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.569296 (E_RNA)
where:
Base-Base interactions energy: -307.158
where: short stacking energy: -108.947
Base-Backbone interact. energy: -0.398
local terms energy: -121.013482
where:
bonds (distance) C4'-P energy: -25.049
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -25.635
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -33.565
Dist. restrs. and SS energy: 2.415 (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: 8
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -437.294909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.294909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.493213 (E_RNA)
where:
Base-Base interactions energy: -325.679
where: short stacking energy: -112.554
Base-Backbone interact. energy: -0.081
local terms energy: -112.732941
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -22.143
flat angles C4'-P-C4' energy: -20.435
flat angles P-C4'-P energy: -14.511
tors. eta vs tors. theta energy: -29.377
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -374.108801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.108801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.513829 (E_RNA)
where:
Base-Base interactions energy: -261.222
where: short stacking energy: -94.740
Base-Backbone interact. energy: -0.692
local terms energy: -120.599768
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -22.615
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -29.158
Dist. restrs. and SS energy: 8.405 (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: 227
Temperature: 1.350000
Total energy: -331.100908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.100908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.187872 (E_RNA)
where:
Base-Base interactions energy: -242.042
where: short stacking energy: -78.790
Base-Backbone interact. energy: 2.650
local terms energy: -102.795915
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -19.454
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -24.203
Dist. restrs. and SS energy: 11.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -541.257848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.257848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.308478 (E_RNA)
where:
Base-Base interactions energy: -389.971
where: short stacking energy: -147.106
Base-Backbone interact. energy: -0.006
local terms energy: -151.331528
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -32.225
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -46.910
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 228
Temperature: 0.964286
Total energy: -511.426702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.426702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.937139 (E_RNA)
where:
Base-Base interactions energy: -367.593
where: short stacking energy: -140.112
Base-Backbone interact. energy: -0.045
local terms energy: -144.607243
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -25.913
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -486.683883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.683883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.433848 (E_RNA)
where:
Base-Base interactions energy: -353.719
where: short stacking energy: -132.427
Base-Backbone interact. energy: 0.941
local terms energy: -134.655397
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -39.204
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: 4, replica: 5
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -507.360236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.360236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.903648 (E_RNA)
where:
Base-Base interactions energy: -364.885
where: short stacking energy: -141.684
Base-Backbone interact. energy: -0.042
local terms energy: -142.976447
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -14.717
tors. eta vs tors. theta energy: -44.848
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: 228
Temperature: 1.157143
Total energy: -424.327670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.327670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.682357 (E_RNA)
where:
Base-Base interactions energy: -301.821
where: short stacking energy: -105.274
Base-Backbone interact. energy: -0.781
local terms energy: -124.079844
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -25.586
flat angles C4'-P-C4' energy: -23.955
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -33.476
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: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -440.770401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.770401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.197272 (E_RNA)
where:
Base-Base interactions energy: -316.930
where: short stacking energy: -113.414
Base-Backbone interact. energy: -0.110
local terms energy: -127.157385
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -22.067
flat angles C4'-P-C4' energy: -26.028
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -34.163
Dist. restrs. and SS energy: 3.427 (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: 228
Temperature: 1.285714
Total energy: -389.656845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.656845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.302734 (E_RNA)
where:
Base-Base interactions energy: -276.239
where: short stacking energy: -95.037
Base-Backbone interact. energy: 0.261
local terms energy: -116.324747
where:
bonds (distance) C4'-P energy: -23.741
bonds (distance) P-C4' energy: -19.381
flat angles C4'-P-C4' energy: -22.386
flat angles P-C4'-P energy: -17.791
tors. eta vs tors. theta energy: -33.026
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -376.504054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.504054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.180431 (E_RNA)
where:
Base-Base interactions energy: -268.773
where: short stacking energy: -110.397
Base-Backbone interact. energy: 0.116
local terms energy: -111.523183
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -22.135
flat angles P-C4'-P energy: -17.076
tors. eta vs tors. theta energy: -28.772
Dist. restrs. and SS energy: 3.676 (S_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: 229
Temperature: 0.900000
Total energy: -535.809891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.809891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.366076 (E_RNA)
where:
Base-Base interactions energy: -385.080
where: short stacking energy: -151.590
Base-Backbone interact. energy: -0.001
local terms energy: -151.285187
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -19.440
tors. eta vs tors. theta energy: -48.110
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: 2, replica: 4
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -522.040956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.040956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.481021 (E_RNA)
where:
Base-Base interactions energy: -372.962
where: short stacking energy: -141.838
Base-Backbone interact. energy: -0.001
local terms energy: -150.324699
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -46.237
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -492.939272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.939272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.315113 (E_RNA)
where:
Base-Base interactions energy: -356.069
where: short stacking energy: -135.896
Base-Backbone interact. energy: -0.412
local terms energy: -136.834213
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -38.993
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -497.500955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.500955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.675047 (E_RNA)
where:
Base-Base interactions energy: -360.019
where: short stacking energy: -135.941
Base-Backbone interact. energy: -0.547
local terms energy: -137.109265
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -28.459
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -45.021
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 229
Temperature: 1.157143
Total energy: -419.141414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.141414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.867243 (E_RNA)
where:
Base-Base interactions energy: -308.238
where: short stacking energy: -102.321
Base-Backbone interact. energy: -0.018
local terms energy: -111.611144
where:
bonds (distance) C4'-P energy: -18.100
bonds (distance) P-C4' energy: -22.694
flat angles C4'-P-C4' energy: -24.414
flat angles P-C4'-P energy: -14.646
tors. eta vs tors. theta energy: -31.757
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -424.603150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.603150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.811408 (E_RNA)
where:
Base-Base interactions energy: -312.318
where: short stacking energy: -108.598
Base-Backbone interact. energy: 0.655
local terms energy: -118.148138
where:
bonds (distance) C4'-P energy: -15.258
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -23.212
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -32.658
Dist. restrs. and SS energy: 5.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -386.536189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.536189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.380115 (E_RNA)
where:
Base-Base interactions energy: -276.802
where: short stacking energy: -100.813
Base-Backbone interact. energy: 0.945
local terms energy: -114.523616
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -17.425
flat angles C4'-P-C4' energy: -23.560
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -33.240
Dist. restrs. and SS energy: 3.844 (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: 3
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -361.200209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.200209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.409305 (E_RNA)
where:
Base-Base interactions energy: -252.832
where: short stacking energy: -82.882
Base-Backbone interact. energy: -0.004
local terms energy: -113.573613
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -23.602
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -7.701
tors. eta vs tors. theta energy: -27.159
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -534.772910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.772910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.293797 (E_RNA)
where:
Base-Base interactions energy: -383.195
where: short stacking energy: -142.513
Base-Backbone interact. energy: -0.002
local terms energy: -152.097260
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -26.136
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -46.168
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -532.236092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.236092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.719356 (E_RNA)
where:
Base-Base interactions energy: -378.843
where: short stacking energy: -146.347
Base-Backbone interact. energy: -0.002
local terms energy: -153.873529
where:
bonds (distance) C4'-P energy: -21.269
bonds (distance) P-C4' energy: -28.195
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -49.149
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -509.216525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.216525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.424423 (E_RNA)
where:
Base-Base interactions energy: -366.459
where: short stacking energy: -135.449
Base-Backbone interact. energy: -0.020
local terms energy: -142.945820
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -22.198
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -45.442
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -481.415780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.415780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.710694 (E_RNA)
where:
Base-Base interactions energy: -352.117
where: short stacking energy: -125.451
Base-Backbone interact. energy: -0.610
local terms energy: -128.983323
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -20.001
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -42.820
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 230
Temperature: 1.157143
Total energy: -432.318384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.318384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.318116 (E_RNA)
where:
Base-Base interactions energy: -318.290
where: short stacking energy: -119.682
Base-Backbone interact. energy: 1.978
local terms energy: -119.006198
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -23.774
flat angles C4'-P-C4' energy: -22.370
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -32.697
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 230
Temperature: 1.221429
Total energy: -385.419862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.419862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.871224 (E_RNA)
where:
Base-Base interactions energy: -282.935
where: short stacking energy: -95.752
Base-Backbone interact. energy: -0.166
local terms energy: -110.832946
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -18.759
flat angles P-C4'-P energy: -8.549
tors. eta vs tors. theta energy: -30.335
Dist. restrs. and SS energy: 6.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -410.558890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.558890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.366005 (E_RNA)
where:
Base-Base interactions energy: -299.189
where: short stacking energy: -102.591
Base-Backbone interact. energy: -0.133
local terms energy: -113.043770
where:
bonds (distance) C4'-P energy: -18.320
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -21.483
flat angles P-C4'-P energy: -19.929
tors. eta vs tors. theta energy: -28.535
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: 3
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -378.023751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.023751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.863752 (E_RNA)
where:
Base-Base interactions energy: -276.648
where: short stacking energy: -92.734
Base-Backbone interact. energy: -0.547
local terms energy: -105.669072
where:
bonds (distance) C4'-P energy: -21.115
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -20.326
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -25.796
Dist. restrs. and SS energy: 4.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -539.202490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.202490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.474292 (E_RNA)
where:
Base-Base interactions energy: -379.250
where: short stacking energy: -144.227
Base-Backbone interact. energy: -0.002
local terms energy: -160.222565
where:
bonds (distance) C4'-P energy: -23.695
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -49.006
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: 231
Temperature: 0.964286
Total energy: -518.458404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.458404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.671772 (E_RNA)
where:
Base-Base interactions energy: -368.656
where: short stacking energy: -141.214
Base-Backbone interact. energy: -0.007
local terms energy: -150.008502
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -27.060
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -48.410
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -521.937041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.937041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.133431 (E_RNA)
where:
Base-Base interactions energy: -365.876
where: short stacking energy: -140.115
Base-Backbone interact. energy: -0.042
local terms energy: -156.214930
where:
bonds (distance) C4'-P energy: -30.555
bonds (distance) P-C4' energy: -26.421
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -46.915
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: 2
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -488.819218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.819218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.124449 (E_RNA)
where:
Base-Base interactions energy: -355.335
where: short stacking energy: -132.704
Base-Backbone interact. energy: -0.441
local terms energy: -133.348859
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -22.429
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -42.938
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: 6
=====================================
Write number: 231
Temperature: 1.157143
Total energy: -436.231291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.231291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.819451 (E_RNA)
where:
Base-Base interactions energy: -318.889
where: short stacking energy: -125.500
Base-Backbone interact. energy: 0.895
local terms energy: -121.825430
where:
bonds (distance) C4'-P energy: -21.855
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -25.131
flat angles P-C4'-P energy: -16.577
tors. eta vs tors. theta energy: -35.631
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -395.320636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.320636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.528493 (E_RNA)
where:
Base-Base interactions energy: -287.303
where: short stacking energy: -112.498
Base-Backbone interact. energy: -0.062
local terms energy: -112.163501
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -22.453
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -396.786000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.786000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.371430 (E_RNA)
where:
Base-Base interactions energy: -278.347
where: short stacking energy: -102.156
Base-Backbone interact. energy: -0.232
local terms energy: -123.792921
where:
bonds (distance) C4'-P energy: -26.899
bonds (distance) P-C4' energy: -23.044
flat angles C4'-P-C4' energy: -24.926
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -30.301
Dist. restrs. and SS energy: 5.585 (S_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: 231
Temperature: 1.350000
Total energy: -363.694001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.694001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.343919 (E_RNA)
where:
Base-Base interactions energy: -264.092
where: short stacking energy: -97.571
Base-Backbone interact. energy: -0.787
local terms energy: -106.464571
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -15.872
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -13.023
tors. eta vs tors. theta energy: -25.404
Dist. restrs. and SS energy: 7.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -527.480802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.480802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.961327 (E_RNA)
where:
Base-Base interactions energy: -381.167
where: short stacking energy: -141.116
Base-Backbone interact. energy: -0.006
local terms energy: -146.788387
where:
bonds (distance) C4'-P energy: -21.506
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -26.722
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -47.193
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: 2, replica: 4
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -523.996552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.996552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.748120 (E_RNA)
where:
Base-Base interactions energy: -374.682
where: short stacking energy: -146.394
Base-Backbone interact. energy: -0.004
local terms energy: -150.062805
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -18.866
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -520.300037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.300037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.962825 (E_RNA)
where:
Base-Base interactions energy: -372.117
where: short stacking energy: -139.615
Base-Backbone interact. energy: -0.315
local terms energy: -148.530746
where:
bonds (distance) C4'-P energy: -25.669
bonds (distance) P-C4' energy: -25.766
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -47.800
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: 4, replica: 2
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -480.326093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.326093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.661198 (E_RNA)
where:
Base-Base interactions energy: -351.766
where: short stacking energy: -126.451
Base-Backbone interact. energy: 0.548
local terms energy: -129.443037
where:
bonds (distance) C4'-P energy: -18.339
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -24.614
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -41.390
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: 6
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -438.488994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.488994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.988836 (E_RNA)
where:
Base-Base interactions energy: -318.229
where: short stacking energy: -117.448
Base-Backbone interact. energy: -0.316
local terms energy: -122.443964
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -25.095
flat angles C4'-P-C4' energy: -23.500
flat angles P-C4'-P energy: -15.328
tors. eta vs tors. theta energy: -37.409
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -391.692156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.012182 (E_RNA)
where:
Base-Base interactions energy: -304.020
where: short stacking energy: -106.272
Base-Backbone interact. energy: -0.271
local terms energy: -91.720781
where:
bonds (distance) C4'-P energy: -15.996
bonds (distance) P-C4' energy: -21.999
flat angles C4'-P-C4' energy: -17.256
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -24.846
Dist. restrs. and SS energy: 4.320 (S_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: 232
Temperature: 1.285714
Total energy: -398.857915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.857915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.196602 (E_RNA)
where:
Base-Base interactions energy: -285.249
where: short stacking energy: -105.488
Base-Backbone interact. energy: -0.557
local terms energy: -118.390833
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -22.956
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -29.781
Dist. restrs. and SS energy: 5.339 (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: 3
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -347.922460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.922460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.909981 (E_RNA)
where:
Base-Base interactions energy: -250.050
where: short stacking energy: -93.335
Base-Backbone interact. energy: 1.107
local terms energy: -110.966970
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -19.622
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -13.153
tors. eta vs tors. theta energy: -26.356
Dist. restrs. and SS energy: 11.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -531.867517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.867517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.073491 (E_RNA)
where:
Base-Base interactions energy: -388.075
where: short stacking energy: -145.326
Base-Backbone interact. energy: -0.004
local terms energy: -143.994566
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -23.357
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -46.917
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: 7
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -527.512918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.512918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.013397 (E_RNA)
where:
Base-Base interactions energy: -381.630
where: short stacking energy: -150.685
Base-Backbone interact. energy: -0.009
local terms energy: -146.374354
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -22.927
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -48.593
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 233
Temperature: 1.028571
Total energy: -515.861152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.861152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.028533 (E_RNA)
where:
Base-Base interactions energy: -366.776
where: short stacking energy: -138.678
Base-Backbone interact. energy: -0.020
local terms energy: -149.232387
where:
bonds (distance) C4'-P energy: -19.760
bonds (distance) P-C4' energy: -31.618
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -46.317
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -488.833228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.833228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.114915 (E_RNA)
where:
Base-Base interactions energy: -358.256
where: short stacking energy: -133.871
Base-Backbone interact. energy: -0.399
local terms energy: -130.459587
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -26.889
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -39.602
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -437.301442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.301442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.401448 (E_RNA)
where:
Base-Base interactions energy: -311.928
where: short stacking energy: -114.841
Base-Backbone interact. energy: 1.068
local terms energy: -129.541673
where:
bonds (distance) C4'-P energy: -18.391
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -34.036
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 233
Temperature: 1.221429
Total energy: -383.746826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.746826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.036849 (E_RNA)
where:
Base-Base interactions energy: -273.464
where: short stacking energy: -97.592
Base-Backbone interact. energy: 0.545
local terms energy: -116.117292
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -19.996
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -31.747
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -384.823048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.823048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.583386 (E_RNA)
where:
Base-Base interactions energy: -279.015
where: short stacking energy: -102.160
Base-Backbone interact. energy: 0.100
local terms energy: -111.669012
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -19.860
flat angles P-C4'-P energy: -17.831
tors. eta vs tors. theta energy: -29.143
Dist. restrs. and SS energy: 5.760 (S_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: 233
Temperature: 1.350000
Total energy: -362.227934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.227934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.386209 (E_RNA)
where:
Base-Base interactions energy: -273.296
where: short stacking energy: -99.719
Base-Backbone interact. energy: 1.150
local terms energy: -102.240737
where:
bonds (distance) C4'-P energy: -17.410
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -21.776
flat angles P-C4'-P energy: -13.433
tors. eta vs tors. theta energy: -29.004
Dist. restrs. and SS energy: 12.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -557.935332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.935332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.194299 (E_RNA)
where:
Base-Base interactions energy: -394.144
where: short stacking energy: -146.020
Base-Backbone interact. energy: -0.122
local terms energy: -163.927558
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -31.039
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -48.510
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: 5
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -526.928457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.928457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.187294 (E_RNA)
where:
Base-Base interactions energy: -373.148
where: short stacking energy: -140.650
Base-Backbone interact. energy: -0.008
local terms energy: -154.031109
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -24.392
flat angles C4'-P-C4' energy: -34.326
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -48.249
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -514.171604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.171604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.965911 (E_RNA)
where:
Base-Base interactions energy: -359.938
where: short stacking energy: -139.851
Base-Backbone interact. energy: -0.001
local terms energy: -155.027557
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -29.870
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -47.359
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -488.690772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.690772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.844820 (E_RNA)
where:
Base-Base interactions energy: -355.634
where: short stacking energy: -136.918
Base-Backbone interact. energy: -0.402
local terms energy: -133.808348
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -24.234
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -38.448
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -436.008610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.008610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.258335 (E_RNA)
where:
Base-Base interactions energy: -305.736
where: short stacking energy: -110.870
Base-Backbone interact. energy: 1.490
local terms energy: -134.011889
where:
bonds (distance) C4'-P energy: -23.496
bonds (distance) P-C4' energy: -30.543
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -16.568
tors. eta vs tors. theta energy: -35.737
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: 8
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -393.537283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.537283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.959002 (E_RNA)
where:
Base-Base interactions energy: -288.286
where: short stacking energy: -104.743
Base-Backbone interact. energy: -0.197
local terms energy: -109.476167
where:
bonds (distance) C4'-P energy: -24.469
bonds (distance) P-C4' energy: -23.827
flat angles C4'-P-C4' energy: -22.212
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -30.245
Dist. restrs. and SS energy: 4.422 (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: 1
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -400.784240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.784240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.641658 (E_RNA)
where:
Base-Base interactions energy: -288.698
where: short stacking energy: -109.356
Base-Backbone interact. energy: -0.361
local terms energy: -116.582183
where:
bonds (distance) C4'-P energy: -18.849
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -23.649
flat angles P-C4'-P energy: -15.484
tors. eta vs tors. theta energy: -33.802
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: 8, replica: 3
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -343.439133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.439133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.481381 (E_RNA)
where:
Base-Base interactions energy: -246.340
where: short stacking energy: -90.041
Base-Backbone interact. energy: 0.519
local terms energy: -105.660693
where:
bonds (distance) C4'-P energy: -19.913
bonds (distance) P-C4' energy: -18.501
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -25.184
Dist. restrs. and SS energy: 8.042 (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: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -537.203115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.203115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.488072 (E_RNA)
where:
Base-Base interactions energy: -387.294
where: short stacking energy: -154.042
Base-Backbone interact. energy: -0.000
local terms energy: -150.193514
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -25.970
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -47.131
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -517.909513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.909513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.673267 (E_RNA)
where:
Base-Base interactions energy: -371.658
where: short stacking energy: -139.994
Base-Backbone interact. energy: -0.033
local terms energy: -146.982475
where:
bonds (distance) C4'-P energy: -27.673
bonds (distance) P-C4' energy: -25.970
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -16.286
tors. eta vs tors. theta energy: -46.960
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -517.736961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.736961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.012616 (E_RNA)
where:
Base-Base interactions energy: -366.826
where: short stacking energy: -136.883
Base-Backbone interact. energy: -0.021
local terms energy: -151.165112
where:
bonds (distance) C4'-P energy: -25.202
bonds (distance) P-C4' energy: -30.982
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -47.490
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -449.957549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.957549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.821890 (E_RNA)
where:
Base-Base interactions energy: -317.604
where: short stacking energy: -118.671
Base-Backbone interact. energy: -0.141
local terms energy: -134.077539
where:
bonds (distance) C4'-P energy: -23.621
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -23.612
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -37.003
Dist. restrs. and SS energy: 1.864 (S_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: 235
Temperature: 1.157143
Total energy: -477.568537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.568537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.398818 (E_RNA)
where:
Base-Base interactions energy: -348.486
where: short stacking energy: -129.053
Base-Backbone interact. energy: -0.522
local terms energy: -129.391036
where:
bonds (distance) C4'-P energy: -18.155
bonds (distance) P-C4' energy: -26.708
flat angles C4'-P-C4' energy: -21.298
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -42.620
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: 235
Temperature: 1.221429
Total energy: -404.163805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.163805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.352979 (E_RNA)
where:
Base-Base interactions energy: -296.410
where: short stacking energy: -110.338
Base-Backbone interact. energy: 0.243
local terms energy: -115.186279
where:
bonds (distance) C4'-P energy: -20.176
bonds (distance) P-C4' energy: -22.895
flat angles C4'-P-C4' energy: -24.254
flat angles P-C4'-P energy: -19.682
tors. eta vs tors. theta energy: -28.179
Dist. restrs. and SS energy: 7.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 235
Temperature: 1.285714
Total energy: -392.128898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.128898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.941863 (E_RNA)
where:
Base-Base interactions energy: -298.598
where: short stacking energy: -109.210
Base-Backbone interact. energy: 2.684
local terms energy: -102.274590
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -17.834
flat angles C4'-P-C4' energy: -25.738
flat angles P-C4'-P energy: -11.791
tors. eta vs tors. theta energy: -30.295
Dist. restrs. and SS energy: 5.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -352.247916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.247916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.235315 (E_RNA)
where:
Base-Base interactions energy: -249.177
where: short stacking energy: -90.069
Base-Backbone interact. energy: -1.229
local terms energy: -113.829271
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -22.730
flat angles P-C4'-P energy: -10.792
tors. eta vs tors. theta energy: -29.638
Dist. restrs. and SS energy: 11.987 (S_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: 236
Temperature: 0.900000
Total energy: -531.260981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.260981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.368433 (E_RNA)
where:
Base-Base interactions energy: -378.983
where: short stacking energy: -146.232
Base-Backbone interact. energy: -0.165
local terms energy: -152.220832
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -30.440
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -45.963
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -517.931799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.931799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.279635 (E_RNA)
where:
Base-Base interactions energy: -362.309
where: short stacking energy: -135.225
Base-Backbone interact. energy: -0.001
local terms energy: -155.969677
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -45.745
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -513.683442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.683442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.965615 (E_RNA)
where:
Base-Base interactions energy: -375.318
where: short stacking energy: -144.037
Base-Backbone interact. energy: -0.009
local terms energy: -138.638757
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -17.823
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -47.505
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -445.166152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.166152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.301908 (E_RNA)
where:
Base-Base interactions energy: -323.379
where: short stacking energy: -121.264
Base-Backbone interact. energy: -0.370
local terms energy: -125.552746
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -20.592
flat angles C4'-P-C4' energy: -24.810
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -34.716
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -469.241678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.241678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.087321 (E_RNA)
where:
Base-Base interactions energy: -340.233
where: short stacking energy: -125.892
Base-Backbone interact. energy: 0.399
local terms energy: -130.253040
where:
bonds (distance) C4'-P energy: -24.846
bonds (distance) P-C4' energy: -21.019
flat angles C4'-P-C4' energy: -26.664
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -40.308
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -419.740782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.740782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.946164 (E_RNA)
where:
Base-Base interactions energy: -314.141
where: short stacking energy: -111.581
Base-Backbone interact. energy: 0.436
local terms energy: -109.240865
where:
bonds (distance) C4'-P energy: -17.704
bonds (distance) P-C4' energy: -22.145
flat angles C4'-P-C4' energy: -23.300
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -32.253
Dist. restrs. and SS energy: 3.205 (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: 8
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -408.703255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.412308 (E_RNA)
where:
Base-Base interactions energy: -297.710
where: short stacking energy: -106.002
Base-Backbone interact. energy: 4.622
local terms energy: -119.176847
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -9.868
tors. eta vs tors. theta energy: -30.780
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -339.490716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.490716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.137116 (E_RNA)
where:
Base-Base interactions energy: -250.568
where: short stacking energy: -85.505
Base-Backbone interact. energy: 0.764
local terms energy: -95.333511
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -9.692
flat angles C4'-P-C4' energy: -24.455
flat angles P-C4'-P energy: -9.351
tors. eta vs tors. theta energy: -25.833
Dist. restrs. and SS energy: 5.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -534.103461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.103461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.200477 (E_RNA)
where:
Base-Base interactions energy: -377.826
where: short stacking energy: -148.012
Base-Backbone interact. energy: -0.197
local terms energy: -156.177464
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -48.626
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -538.935624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.935624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.373121 (E_RNA)
where:
Base-Base interactions energy: -381.506
where: short stacking energy: -145.028
Base-Backbone interact. energy: -0.044
local terms energy: -157.823021
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -47.965
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: 3, replica: 5
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -520.230014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.230014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.746906 (E_RNA)
where:
Base-Base interactions energy: -371.521
where: short stacking energy: -141.619
Base-Backbone interact. energy: -0.041
local terms energy: -149.184978
where:
bonds (distance) C4'-P energy: -17.091
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -47.341
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: 2
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -481.536734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.536734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.863692 (E_RNA)
where:
Base-Base interactions energy: -353.037
where: short stacking energy: -130.670
Base-Backbone interact. energy: -0.496
local terms energy: -128.330846
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -21.917
flat angles C4'-P-C4' energy: -24.813
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -42.881
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: 6
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -432.649179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.649179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.471796 (E_RNA)
where:
Base-Base interactions energy: -317.378
where: short stacking energy: -117.121
Base-Backbone interact. energy: 0.981
local terms energy: -118.074564
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -17.895
flat angles C4'-P-C4' energy: -21.599
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -34.876
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -391.222146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.222146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.343672 (E_RNA)
where:
Base-Base interactions energy: -280.613
where: short stacking energy: -103.881
Base-Backbone interact. energy: -0.092
local terms energy: -122.638390
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -25.705
flat angles C4'-P-C4' energy: -26.842
flat angles P-C4'-P energy: -13.563
tors. eta vs tors. theta energy: -29.631
Dist. restrs. and SS energy: 12.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 237
Temperature: 1.285714
Total energy: -380.318261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.318261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.990426 (E_RNA)
where:
Base-Base interactions energy: -280.482
where: short stacking energy: -101.949
Base-Backbone interact. energy: -0.183
local terms energy: -106.325267
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -21.209
flat angles C4'-P-C4' energy: -25.996
flat angles P-C4'-P energy: -7.366
tors. eta vs tors. theta energy: -32.871
Dist. restrs. and SS energy: 6.672 (S_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: 237
Temperature: 1.350000
Total energy: -356.821498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.821498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.896201 (E_RNA)
where:
Base-Base interactions energy: -253.157
where: short stacking energy: -86.025
Base-Backbone interact. energy: 3.004
local terms energy: -113.743292
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -28.343
Dist. restrs. and SS energy: 7.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -526.480524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.480524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.763564 (E_RNA)
where:
Base-Base interactions energy: -376.302
where: short stacking energy: -142.278
Base-Backbone interact. energy: -0.018
local terms energy: -150.443673
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -48.493
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -531.093584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.093584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.673890 (E_RNA)
where:
Base-Base interactions energy: -377.255
where: short stacking energy: -144.679
Base-Backbone interact. energy: -0.001
local terms energy: -154.417639
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -48.154
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: 5
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -518.964978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.964978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.309743 (E_RNA)
where:
Base-Base interactions energy: -373.378
where: short stacking energy: -136.092
Base-Backbone interact. energy: -0.001
local terms energy: -145.929833
where:
bonds (distance) C4'-P energy: -19.434
bonds (distance) P-C4' energy: -31.669
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -14.702
tors. eta vs tors. theta energy: -47.280
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: 238
Temperature: 1.092857
Total energy: -479.910797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.910797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.392678 (E_RNA)
where:
Base-Base interactions energy: -341.857
where: short stacking energy: -127.631
Base-Backbone interact. energy: -1.239
local terms energy: -137.297005
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -18.407
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -38.644
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -448.418827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.418827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.915396 (E_RNA)
where:
Base-Base interactions energy: -326.992
where: short stacking energy: -117.653
Base-Backbone interact. energy: 0.685
local terms energy: -123.608305
where:
bonds (distance) C4'-P energy: -20.154
bonds (distance) P-C4' energy: -23.123
flat angles C4'-P-C4' energy: -27.154
flat angles P-C4'-P energy: -19.953
tors. eta vs tors. theta energy: -33.225
Dist. restrs. and SS energy: 1.497 (S_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: 238
Temperature: 1.221429
Total energy: -413.027187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.027187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.479538 (E_RNA)
where:
Base-Base interactions energy: -309.390
where: short stacking energy: -101.723
Base-Backbone interact. energy: 1.760
local terms energy: -113.849012
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -21.612
flat angles P-C4'-P energy: -11.941
tors. eta vs tors. theta energy: -30.732
Dist. restrs. and SS energy: 8.452 (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: 1
=====================================
Write number: 238
Temperature: 1.285714
Total energy: -384.454456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.454456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.159753 (E_RNA)
where:
Base-Base interactions energy: -287.631
where: short stacking energy: -102.473
Base-Backbone interact. energy: -0.086
local terms energy: -100.442087
where:
bonds (distance) C4'-P energy: -11.193
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -21.331
flat angles P-C4'-P energy: -15.733
tors. eta vs tors. theta energy: -27.989
Dist. restrs. and SS energy: 3.705 (S_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: 238
Temperature: 1.350000
Total energy: -351.997496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.997496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.790775 (E_RNA)
where:
Base-Base interactions energy: -258.219
where: short stacking energy: -96.658
Base-Backbone interact. energy: -0.012
local terms energy: -102.560272
where:
bonds (distance) C4'-P energy: -18.230
bonds (distance) P-C4' energy: -20.846
flat angles C4'-P-C4' energy: -23.866
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -23.457
Dist. restrs. and SS energy: 8.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -531.003606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.003606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.576080 (E_RNA)
where:
Base-Base interactions energy: -376.005
where: short stacking energy: -145.398
Base-Backbone interact. energy: -0.002
local terms energy: -156.754393
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -47.403
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -526.334529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.334529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.817302 (E_RNA)
where:
Base-Base interactions energy: -373.579
where: short stacking energy: -142.558
Base-Backbone interact. energy: -0.001
local terms energy: -153.237969
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -28.182
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -45.841
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -512.975207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.975207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.418254 (E_RNA)
where:
Base-Base interactions energy: -360.872
where: short stacking energy: -137.959
Base-Backbone interact. energy: -0.001
local terms energy: -152.545807
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -28.820
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -46.531
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: 2
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -480.854812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.854812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.592516 (E_RNA)
where:
Base-Base interactions energy: -351.109
where: short stacking energy: -128.118
Base-Backbone interact. energy: -0.543
local terms energy: -129.941001
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -15.951
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -42.144
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -442.626239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.626239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.507221 (E_RNA)
where:
Base-Base interactions energy: -320.979
where: short stacking energy: -115.626
Base-Backbone interact. energy: 1.177
local terms energy: -123.705647
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -31.777
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: 6, replica: 1
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -420.338837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.338837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.500237 (E_RNA)
where:
Base-Base interactions energy: -299.883
where: short stacking energy: -109.987
Base-Backbone interact. energy: 0.845
local terms energy: -123.461953
where:
bonds (distance) C4'-P energy: -18.453
bonds (distance) P-C4' energy: -20.977
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -35.169
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 239
Temperature: 1.285714
Total energy: -429.944174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.944174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.302419 (E_RNA)
where:
Base-Base interactions energy: -322.910
where: short stacking energy: -113.906
Base-Backbone interact. energy: -0.070
local terms energy: -112.322826
where:
bonds (distance) C4'-P energy: -19.813
bonds (distance) P-C4' energy: -15.798
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -32.169
Dist. restrs. and SS energy: 5.358 (S_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: 239
Temperature: 1.350000
Total energy: -369.360963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.360963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.766165 (E_RNA)
where:
Base-Base interactions energy: -266.639
where: short stacking energy: -96.787
Base-Backbone interact. energy: 3.578
local terms energy: -111.705628
where:
bonds (distance) C4'-P energy: -20.589
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -20.199
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -27.858
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -542.322656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.322656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.973859 (E_RNA)
where:
Base-Base interactions energy: -397.068
where: short stacking energy: -154.893
Base-Backbone interact. energy: -0.290
local terms energy: -145.616060
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -21.985
flat angles C4'-P-C4' energy: -26.991
flat angles P-C4'-P energy: -24.541
tors. eta vs tors. theta energy: -46.192
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -519.976226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.976226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.475059 (E_RNA)
where:
Base-Base interactions energy: -367.793
where: short stacking energy: -141.546
Base-Backbone interact. energy: -0.001
local terms energy: -153.118609
where:
bonds (distance) C4'-P energy: -21.664
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -27.758
tors. eta vs tors. theta energy: -46.645
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -513.292320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.292320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.585139 (E_RNA)
where:
Base-Base interactions energy: -369.999
where: short stacking energy: -134.880
Base-Backbone interact. energy: -0.001
local terms energy: -143.585225
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -46.021
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -475.166074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.166074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.835917 (E_RNA)
where:
Base-Base interactions energy: -353.609
where: short stacking energy: -127.938
Base-Backbone interact. energy: -0.449
local terms energy: -121.778160
where:
bonds (distance) C4'-P energy: -18.519
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -19.306
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -38.982
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -436.482529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.482529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.834191 (E_RNA)
where:
Base-Base interactions energy: -311.472
where: short stacking energy: -116.908
Base-Backbone interact. energy: -0.232
local terms energy: -127.130844
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -17.344
tors. eta vs tors. theta energy: -33.915
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: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.221429
Total energy: -422.590411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.115872 (E_RNA)
where:
Base-Base interactions energy: -325.281
where: short stacking energy: -116.018
Base-Backbone interact. energy: -0.228
local terms energy: -99.606750
where:
bonds (distance) C4'-P energy: -15.340
bonds (distance) P-C4' energy: -19.737
flat angles C4'-P-C4' energy: -19.488
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -29.241
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -410.498069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.498069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.398878 (E_RNA)
where:
Base-Base interactions energy: -298.996
where: short stacking energy: -113.047
Base-Backbone interact. energy: -0.024
local terms energy: -116.857130
where:
bonds (distance) C4'-P energy: -21.158
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -23.328
flat angles P-C4'-P energy: -11.559
tors. eta vs tors. theta energy: -33.974
Dist. restrs. and SS energy: 4.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -383.043661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.043661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.251042 (E_RNA)
where:
Base-Base interactions energy: -289.729
where: short stacking energy: -102.348
Base-Backbone interact. energy: 2.225
local terms energy: -98.746843
where:
bonds (distance) C4'-P energy: -21.119
bonds (distance) P-C4' energy: -20.878
flat angles C4'-P-C4' energy: -21.006
flat angles P-C4'-P energy: -7.534
tors. eta vs tors. theta energy: -28.209
Dist. restrs. and SS energy: 3.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -541.260372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.260372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.923041 (E_RNA)
where:
Base-Base interactions energy: -394.114
where: short stacking energy: -152.246
Base-Backbone interact. energy: -0.002
local terms energy: -147.807801
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -45.975
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: 2, replica: 5
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -519.219853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.219853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.415815 (E_RNA)
where:
Base-Base interactions energy: -376.304
where: short stacking energy: -144.474
Base-Backbone interact. energy: 1.469
local terms energy: -144.580910
where:
bonds (distance) C4'-P energy: -20.502
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -43.975
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -520.685649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.685649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.155017 (E_RNA)
where:
Base-Base interactions energy: -375.938
where: short stacking energy: -142.923
Base-Backbone interact. energy: -0.002
local terms energy: -145.214985
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -21.571
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -45.110
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: 241
Temperature: 1.092857
Total energy: -495.306515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.306515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.846570 (E_RNA)
where:
Base-Base interactions energy: -359.896
where: short stacking energy: -133.928
Base-Backbone interact. energy: -0.549
local terms energy: -135.575401
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -20.526
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -43.044
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -430.106130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.106130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.319649 (E_RNA)
where:
Base-Base interactions energy: -316.967
where: short stacking energy: -106.597
Base-Backbone interact. energy: -0.464
local terms energy: -118.888702
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -21.022
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -32.694
Dist. restrs. and SS energy: 6.214 (S_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: 241
Temperature: 1.221429
Total energy: -422.310498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.310498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.450722 (E_RNA)
where:
Base-Base interactions energy: -304.741
where: short stacking energy: -105.883
Base-Backbone interact. energy: -0.213
local terms energy: -119.496462
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -32.890
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.285714
Total energy: -418.992524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.992524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.446656 (E_RNA)
where:
Base-Base interactions energy: -304.527
where: short stacking energy: -115.369
Base-Backbone interact. energy: 0.535
local terms energy: -120.249541
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -21.371
flat angles P-C4'-P energy: -15.446
tors. eta vs tors. theta energy: -36.985
Dist. restrs. and SS energy: 4.454 (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: 3
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -353.007417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.007417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.215833 (E_RNA)
where:
Base-Base interactions energy: -262.503
where: short stacking energy: -86.538
Base-Backbone interact. energy: 2.406
local terms energy: -99.118334
where:
bonds (distance) C4'-P energy: -23.584
bonds (distance) P-C4' energy: -18.484
flat angles C4'-P-C4' energy: -13.933
flat angles P-C4'-P energy: -15.425
tors. eta vs tors. theta energy: -27.692
Dist. restrs. and SS energy: 6.208 (S_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: 242
Temperature: 0.900000
Total energy: -539.178177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.178177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.423618 (E_RNA)
where:
Base-Base interactions energy: -386.083
where: short stacking energy: -149.912
Base-Backbone interact. energy: -0.001
local terms energy: -153.339878
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -46.342
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -516.757890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.757890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.076816 (E_RNA)
where:
Base-Base interactions energy: -366.598
where: short stacking energy: -132.268
Base-Backbone interact. energy: -0.002
local terms energy: -150.477262
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -46.104
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -523.989947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.989947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.396737 (E_RNA)
where:
Base-Base interactions energy: -374.499
where: short stacking energy: -140.343
Base-Backbone interact. energy: -0.004
local terms energy: -149.893887
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -27.078
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -45.946
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -469.911295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.911295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.690009 (E_RNA)
where:
Base-Base interactions energy: -343.483
where: short stacking energy: -120.692
Base-Backbone interact. energy: -1.369
local terms energy: -125.837695
where:
bonds (distance) C4'-P energy: -22.601
bonds (distance) P-C4' energy: -20.733
flat angles C4'-P-C4' energy: -21.055
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -40.056
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: 6
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -434.970723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.970723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.776715 (E_RNA)
where:
Base-Base interactions energy: -316.098
where: short stacking energy: -112.720
Base-Backbone interact. energy: 0.773
local terms energy: -122.452422
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -23.159
flat angles C4'-P-C4' energy: -24.039
flat angles P-C4'-P energy: -14.678
tors. eta vs tors. theta energy: -34.362
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -444.955904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.955904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.096701 (E_RNA)
where:
Base-Base interactions energy: -313.906
where: short stacking energy: -112.168
Base-Backbone interact. energy: 0.248
local terms energy: -134.438598
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -34.708
Dist. restrs. and SS energy: 3.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -394.106021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.106021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.976140 (E_RNA)
where:
Base-Base interactions energy: -280.319
where: short stacking energy: -111.227
Base-Backbone interact. energy: 0.215
local terms energy: -125.195485
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -25.775
flat angles C4'-P-C4' energy: -25.710
flat angles P-C4'-P energy: -17.484
tors. eta vs tors. theta energy: -30.833
Dist. restrs. and SS energy: 9.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -342.844562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.844562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.303445 (E_RNA)
where:
Base-Base interactions energy: -253.084
where: short stacking energy: -89.233
Base-Backbone interact. energy: 7.002
local terms energy: -104.221578
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -20.835
flat angles C4'-P-C4' energy: -12.989
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -28.147
Dist. restrs. and SS energy: 7.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -537.495506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.495506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.689783 (E_RNA)
where:
Base-Base interactions energy: -384.997
where: short stacking energy: -150.426
Base-Backbone interact. energy: -0.005
local terms energy: -152.687607
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -24.820
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -47.883
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: 4
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -531.088368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.088368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.455903 (E_RNA)
where:
Base-Base interactions energy: -382.899
where: short stacking energy: -149.369
Base-Backbone interact. energy: -0.003
local terms energy: -148.553459
where:
bonds (distance) C4'-P energy: -18.321
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -46.400
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -498.453075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.453075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.231183 (E_RNA)
where:
Base-Base interactions energy: -362.764
where: short stacking energy: -139.213
Base-Backbone interact. energy: -0.011
local terms energy: -136.456254
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -23.096
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -45.007
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -482.105345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.105345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.919990 (E_RNA)
where:
Base-Base interactions energy: -348.883
where: short stacking energy: -130.645
Base-Backbone interact. energy: -0.781
local terms energy: -133.255845
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -21.044
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -39.672
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: 5, replica: 6
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -441.442146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.442146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.012298 (E_RNA)
where:
Base-Base interactions energy: -309.521
where: short stacking energy: -114.964
Base-Backbone interact. energy: 0.231
local terms energy: -135.721961
where:
bonds (distance) C4'-P energy: -27.042
bonds (distance) P-C4' energy: -23.829
flat angles C4'-P-C4' energy: -25.550
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -35.875
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -417.046087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.046087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.021981 (E_RNA)
where:
Base-Base interactions energy: -296.618
where: short stacking energy: -101.587
Base-Backbone interact. energy: 0.139
local terms energy: -123.542662
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -17.398
tors. eta vs tors. theta energy: -34.105
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -388.892198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.892198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.984515 (E_RNA)
where:
Base-Base interactions energy: -286.471
where: short stacking energy: -95.477
Base-Backbone interact. energy: 0.659
local terms energy: -110.171710
where:
bonds (distance) C4'-P energy: -24.299
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -19.676
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -31.189
Dist. restrs. and SS energy: 7.092 (S_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: 243
Temperature: 1.350000
Total energy: -349.057574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.057574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.656187 (E_RNA)
where:
Base-Base interactions energy: -259.588
where: short stacking energy: -94.348
Base-Backbone interact. energy: -0.642
local terms energy: -96.426241
where:
bonds (distance) C4'-P energy: -14.784
bonds (distance) P-C4' energy: -23.836
flat angles C4'-P-C4' energy: -18.492
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -25.812
Dist. restrs. and SS energy: 7.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -536.406513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.406513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.256809 (E_RNA)
where:
Base-Base interactions energy: -386.732
where: short stacking energy: -152.929
Base-Backbone interact. energy: -0.002
local terms energy: -150.522250
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -25.360
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -22.823
tors. eta vs tors. theta energy: -46.852
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -526.309958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.309958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.676615 (E_RNA)
where:
Base-Base interactions energy: -374.987
where: short stacking energy: -140.731
Base-Backbone interact. energy: -0.003
local terms energy: -151.686800
where:
bonds (distance) C4'-P energy: -25.508
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -46.894
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: 5
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -512.538143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.538143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.799372 (E_RNA)
where:
Base-Base interactions energy: -373.682
where: short stacking energy: -139.241
Base-Backbone interact. energy: -0.001
local terms energy: -139.116441
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -45.001
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: 2
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -461.683288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.683288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.896645 (E_RNA)
where:
Base-Base interactions energy: -343.358
where: short stacking energy: -133.555
Base-Backbone interact. energy: -0.461
local terms energy: -121.144607
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -17.192
flat angles C4'-P-C4' energy: -23.901
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -40.868
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -430.577350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.577350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.268291 (E_RNA)
where:
Base-Base interactions energy: -315.350
where: short stacking energy: -119.211
Base-Backbone interact. energy: -0.098
local terms energy: -121.820186
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -23.628
flat angles C4'-P-C4' energy: -24.777
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -35.174
Dist. restrs. and SS energy: 6.691 (S_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: 244
Temperature: 1.221429
Total energy: -405.340135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.340135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.923664 (E_RNA)
where:
Base-Base interactions energy: -289.033
where: short stacking energy: -103.229
Base-Backbone interact. energy: -0.744
local terms energy: -117.146827
where:
bonds (distance) C4'-P energy: -13.383
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -27.112
flat angles P-C4'-P energy: -15.081
tors. eta vs tors. theta energy: -33.102
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -360.910396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.910396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.533252 (E_RNA)
where:
Base-Base interactions energy: -264.695
where: short stacking energy: -99.400
Base-Backbone interact. energy: -1.836
local terms energy: -107.002086
where:
bonds (distance) C4'-P energy: -23.500
bonds (distance) P-C4' energy: -19.900
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -25.925
Dist. restrs. and SS energy: 12.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -400.729995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.729995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.876594 (E_RNA)
where:
Base-Base interactions energy: -299.945
where: short stacking energy: -105.814
Base-Backbone interact. energy: -0.180
local terms energy: -109.822026
where:
bonds (distance) C4'-P energy: -25.822
bonds (distance) P-C4' energy: -16.781
flat angles C4'-P-C4' energy: -18.308
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -31.474
Dist. restrs. and SS energy: 7.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -535.152126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.152126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.382206 (E_RNA)
where:
Base-Base interactions energy: -376.854
where: short stacking energy: -145.361
Base-Backbone interact. energy: -0.044
local terms energy: -158.485139
where:
bonds (distance) C4'-P energy: -28.982
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -24.768
tors. eta vs tors. theta energy: -48.207
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -524.735366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.735366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.039499 (E_RNA)
where:
Base-Base interactions energy: -380.416
where: short stacking energy: -148.386
Base-Backbone interact. energy: -0.016
local terms energy: -144.607435
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -22.044
flat angles C4'-P-C4' energy: -29.275
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -47.605
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: 4
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -517.183117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.183117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.029335 (E_RNA)
where:
Base-Base interactions energy: -372.755
where: short stacking energy: -145.606
Base-Backbone interact. energy: -0.001
local terms energy: -145.273303
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -21.672
flat angles C4'-P-C4' energy: -28.383
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -49.358
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: 4, replica: 2
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -452.541252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.541252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.173953 (E_RNA)
where:
Base-Base interactions energy: -324.086
where: short stacking energy: -127.275
Base-Backbone interact. energy: 0.300
local terms energy: -135.150201
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -22.787
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -40.223
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -428.975555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.975555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.117637 (E_RNA)
where:
Base-Base interactions energy: -306.883
where: short stacking energy: -109.873
Base-Backbone interact. energy: -0.288
local terms energy: -123.946337
where:
bonds (distance) C4'-P energy: -16.966
bonds (distance) P-C4' energy: -23.751
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -34.901
Dist. restrs. and SS energy: 2.142 (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: 1
=====================================
Write number: 245
Temperature: 1.221429
Total energy: -415.808990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.808990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.050708 (E_RNA)
where:
Base-Base interactions energy: -309.986
where: short stacking energy: -112.508
Base-Backbone interact. energy: 0.682
local terms energy: -108.746037
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -14.508
flat angles C4'-P-C4' energy: -24.295
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -32.619
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -341.904551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.904551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.625047 (E_RNA)
where:
Base-Base interactions energy: -255.631
where: short stacking energy: -93.829
Base-Backbone interact. energy: -0.466
local terms energy: -96.528095
where:
bonds (distance) C4'-P energy: -19.515
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -18.460
flat angles P-C4'-P energy: -11.015
tors. eta vs tors. theta energy: -25.388
Dist. restrs. and SS energy: 10.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -375.136284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.136284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.204444 (E_RNA)
where:
Base-Base interactions energy: -278.395
where: short stacking energy: -103.423
Base-Backbone interact. energy: 1.865
local terms energy: -103.674639
where:
bonds (distance) C4'-P energy: -17.928
bonds (distance) P-C4' energy: -17.967
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -8.084
tors. eta vs tors. theta energy: -34.835
Dist. restrs. and SS energy: 5.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -532.325674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.325674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.560653 (E_RNA)
where:
Base-Base interactions energy: -381.209
where: short stacking energy: -147.053
Base-Backbone interact. energy: -0.007
local terms energy: -151.345120
where:
bonds (distance) C4'-P energy: -28.759
bonds (distance) P-C4' energy: -23.326
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 246
Temperature: 0.964286
Total energy: -512.283561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.283561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.002639 (E_RNA)
where:
Base-Base interactions energy: -371.367
where: short stacking energy: -141.077
Base-Backbone interact. energy: -0.004
local terms energy: -141.632191
where:
bonds (distance) C4'-P energy: -22.445
bonds (distance) P-C4' energy: -18.773
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -516.888469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.888469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.374840 (E_RNA)
where:
Base-Base interactions energy: -380.624
where: short stacking energy: -148.090
Base-Backbone interact. energy: -0.001
local terms energy: -136.749758
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -17.716
flat angles C4'-P-C4' energy: -24.285
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -47.678
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: 2
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -469.591560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.591560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.851311 (E_RNA)
where:
Base-Base interactions energy: -342.037
where: short stacking energy: -133.156
Base-Backbone interact. energy: -0.360
local terms energy: -134.162624
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -37.990
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 246
Temperature: 1.157143
Total energy: -433.034786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.034786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.575199 (E_RNA)
where:
Base-Base interactions energy: -323.485
where: short stacking energy: -116.937
Base-Backbone interact. energy: 3.920
local terms energy: -115.009920
where:
bonds (distance) C4'-P energy: -18.863
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -21.807
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -34.356
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: 6, replica: 1
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -382.369532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.369532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.446684 (E_RNA)
where:
Base-Base interactions energy: -272.917
where: short stacking energy: -104.402
Base-Backbone interact. energy: -0.232
local terms energy: -119.298043
where:
bonds (distance) C4'-P energy: -20.560
bonds (distance) P-C4' energy: -27.364
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -28.908
Dist. restrs. and SS energy: 10.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -378.256543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.256543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.503018 (E_RNA)
where:
Base-Base interactions energy: -273.667
where: short stacking energy: -98.761
Base-Backbone interact. energy: -0.015
local terms energy: -114.014573
where:
bonds (distance) C4'-P energy: -23.302
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -21.047
flat angles P-C4'-P energy: -11.654
tors. eta vs tors. theta energy: -30.462
Dist. restrs. and SS energy: 9.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -339.377910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.377910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.853211 (E_RNA)
where:
Base-Base interactions energy: -258.105
where: short stacking energy: -88.026
Base-Backbone interact. energy: 3.007
local terms energy: -89.754930
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -20.181
flat angles C4'-P-C4' energy: -15.646
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -25.954
Dist. restrs. and SS energy: 5.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -532.574415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.574415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.957914 (E_RNA)
where:
Base-Base interactions energy: -374.054
where: short stacking energy: -138.442
Base-Backbone interact. energy: -0.008
local terms energy: -158.896827
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -528.167021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.167021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.403558 (E_RNA)
where:
Base-Base interactions energy: -381.441
where: short stacking energy: -144.681
Base-Backbone interact. energy: -0.003
local terms energy: -146.958883
where:
bonds (distance) C4'-P energy: -23.832
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -46.939
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -516.304986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.304986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.343134 (E_RNA)
where:
Base-Base interactions energy: -378.867
where: short stacking energy: -146.300
Base-Backbone interact. energy: -0.009
local terms energy: -137.467473
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -21.675
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -43.865
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -448.057819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.057819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.057919 (E_RNA)
where:
Base-Base interactions energy: -331.465
where: short stacking energy: -123.906
Base-Backbone interact. energy: -0.958
local terms energy: -117.634568
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -12.067
flat angles C4'-P-C4' energy: -19.958
flat angles P-C4'-P energy: -16.219
tors. eta vs tors. theta energy: -41.146
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -428.749288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.749288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.748778 (E_RNA)
where:
Base-Base interactions energy: -326.776
where: short stacking energy: -121.862
Base-Backbone interact. energy: -0.292
local terms energy: -104.680359
where:
bonds (distance) C4'-P energy: -20.155
bonds (distance) P-C4' energy: -15.476
flat angles C4'-P-C4' energy: -20.096
flat angles P-C4'-P energy: -12.761
tors. eta vs tors. theta energy: -36.192
Dist. restrs. and SS energy: 2.999 (S_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: 247
Temperature: 1.221429
Total energy: -391.664891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.664891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.175453 (E_RNA)
where:
Base-Base interactions energy: -287.457
where: short stacking energy: -101.896
Base-Backbone interact. energy: 0.409
local terms energy: -113.408021
where:
bonds (distance) C4'-P energy: -19.511
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -21.369
flat angles P-C4'-P energy: -12.861
tors. eta vs tors. theta energy: -29.898
Dist. restrs. and SS energy: 7.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -376.083746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.083746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.346710 (E_RNA)
where:
Base-Base interactions energy: -279.912
where: short stacking energy: -101.946
Base-Backbone interact. energy: -0.094
local terms energy: -103.340890
where:
bonds (distance) C4'-P energy: -19.203
bonds (distance) P-C4' energy: -17.132
flat angles C4'-P-C4' energy: -19.028
flat angles P-C4'-P energy: -15.285
tors. eta vs tors. theta energy: -32.693
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -365.817577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.817577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.202491 (E_RNA)
where:
Base-Base interactions energy: -269.874
where: short stacking energy: -90.475
Base-Backbone interact. energy: 9.923
local terms energy: -111.251716
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -20.530
flat angles C4'-P-C4' energy: -25.467
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -24.050
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -535.558070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.558070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.805341 (E_RNA)
where:
Base-Base interactions energy: -380.645
where: short stacking energy: -145.185
Base-Backbone interact. energy: -0.004
local terms energy: -155.156726
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -47.716
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -519.444781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.444781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.812438 (E_RNA)
where:
Base-Base interactions energy: -381.681
where: short stacking energy: -146.990
Base-Backbone interact. energy: -0.013
local terms energy: -138.118172
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -46.343
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -520.225471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.225471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.630522 (E_RNA)
where:
Base-Base interactions energy: -366.359
where: short stacking energy: -140.461
Base-Backbone interact. energy: -0.001
local terms energy: -154.270967
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -24.661
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -48.771
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -462.474991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.474991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.179406 (E_RNA)
where:
Base-Base interactions energy: -337.696
where: short stacking energy: -118.629
Base-Backbone interact. energy: 0.342
local terms energy: -125.824790
where:
bonds (distance) C4'-P energy: -14.123
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -41.477
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -437.891450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.891450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.189124 (E_RNA)
where:
Base-Base interactions energy: -314.326
where: short stacking energy: -113.854
Base-Backbone interact. energy: -0.137
local terms energy: -124.726537
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -20.783
flat angles C4'-P-C4' energy: -27.021
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -32.526
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -387.967075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.967075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.105609 (E_RNA)
where:
Base-Base interactions energy: -283.052
where: short stacking energy: -110.796
Base-Backbone interact. energy: -0.068
local terms energy: -112.986159
where:
bonds (distance) C4'-P energy: -8.865
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -26.035
flat angles P-C4'-P energy: -16.930
tors. eta vs tors. theta energy: -32.819
Dist. restrs. and SS energy: 8.139 (S_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: 248
Temperature: 1.285714
Total energy: -349.083739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.083739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.892811 (E_RNA)
where:
Base-Base interactions energy: -254.267
where: short stacking energy: -83.900
Base-Backbone interact. energy: -0.342
local terms energy: -106.283975
where:
bonds (distance) C4'-P energy: -15.893
bonds (distance) P-C4' energy: -21.365
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -24.773
Dist. restrs. and SS energy: 11.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -352.670023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.670023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.914028 (E_RNA)
where:
Base-Base interactions energy: -263.620
where: short stacking energy: -98.570
Base-Backbone interact. energy: -0.425
local terms energy: -92.869244
where:
bonds (distance) C4'-P energy: -16.227
bonds (distance) P-C4' energy: -23.276
flat angles C4'-P-C4' energy: -21.762
flat angles P-C4'-P energy: -3.089
tors. eta vs tors. theta energy: -28.515
Dist. restrs. and SS energy: 4.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -538.905659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.905659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.014578 (E_RNA)
where:
Base-Base interactions energy: -381.346
where: short stacking energy: -138.250
Base-Backbone interact. energy: -0.041
local terms energy: -157.627022
where:
bonds (distance) C4'-P energy: -31.039
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -27.031
flat angles P-C4'-P energy: -24.526
tors. eta vs tors. theta energy: -48.384
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: 4
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -518.108311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.108311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.449668 (E_RNA)
where:
Base-Base interactions energy: -367.922
where: short stacking energy: -140.668
Base-Backbone interact. energy: -0.001
local terms energy: -150.527032
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -29.093
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 249
Temperature: 1.028571
Total energy: -504.404486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.404486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.678702 (E_RNA)
where:
Base-Base interactions energy: -362.466
where: short stacking energy: -137.843
Base-Backbone interact. energy: -0.012
local terms energy: -142.201316
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -14.720
tors. eta vs tors. theta energy: -45.274
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -476.361122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.776407 (E_RNA)
where:
Base-Base interactions energy: -335.197
where: short stacking energy: -125.002
Base-Backbone interact. energy: -0.974
local terms energy: -141.103766
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -42.660
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 249
Temperature: 1.157143
Total energy: -430.351444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.351444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.148487 (E_RNA)
where:
Base-Base interactions energy: -321.069
where: short stacking energy: -118.494
Base-Backbone interact. energy: 0.862
local terms energy: -114.941107
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -19.597
flat angles C4'-P-C4' energy: -24.646
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -30.727
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -398.940982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.940982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.871530 (E_RNA)
where:
Base-Base interactions energy: -290.479
where: short stacking energy: -109.680
Base-Backbone interact. energy: 0.239
local terms energy: -114.683119
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -23.701
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -32.221
Dist. restrs. and SS energy: 5.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -379.264568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.264568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.384483 (E_RNA)
where:
Base-Base interactions energy: -285.147
where: short stacking energy: -94.181
Base-Backbone interact. energy: -0.810
local terms energy: -98.427664
where:
bonds (distance) C4'-P energy: -12.879
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -12.459
tors. eta vs tors. theta energy: -27.736
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: 3
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -353.504866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.504866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.166604 (E_RNA)
where:
Base-Base interactions energy: -257.142
where: short stacking energy: -91.875
Base-Backbone interact. energy: -0.537
local terms energy: -104.487666
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -18.557
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -27.542
Dist. restrs. and SS energy: 8.662 (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: 250
Temperature: 0.900000
Total energy: -543.874410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.874410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.176946 (E_RNA)
where:
Base-Base interactions energy: -385.064
where: short stacking energy: -149.852
Base-Backbone interact. energy: -0.003
local terms energy: -159.109527
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -30.396
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -48.659
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -517.137271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.137271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.522892 (E_RNA)
where:
Base-Base interactions energy: -371.150
where: short stacking energy: -140.716
Base-Backbone interact. energy: -0.004
local terms energy: -146.369845
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -25.237
flat angles C4'-P-C4' energy: -27.812
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -488.490630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.490630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.833142 (E_RNA)
where:
Base-Base interactions energy: -354.521
where: short stacking energy: -132.484
Base-Backbone interact. energy: -0.465
local terms energy: -134.865917
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -26.817
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -42.120
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -504.442380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.442380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.858661 (E_RNA)
where:
Base-Base interactions energy: -371.754
where: short stacking energy: -143.063
Base-Backbone interact. energy: -0.002
local terms energy: -133.102452
where:
bonds (distance) C4'-P energy: -19.755
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -43.567
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -424.440082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.440082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.403520 (E_RNA)
where:
Base-Base interactions energy: -318.134
where: short stacking energy: -113.438
Base-Backbone interact. energy: 0.986
local terms energy: -110.255379
where:
bonds (distance) C4'-P energy: -15.953
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -31.824
Dist. restrs. and SS energy: 2.963 (S_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: 250
Temperature: 1.221429
Total energy: -416.080958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.080958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.598867 (E_RNA)
where:
Base-Base interactions energy: -301.622
where: short stacking energy: -115.164
Base-Backbone interact. energy: -0.106
local terms energy: -119.871033
where:
bonds (distance) C4'-P energy: -21.064
bonds (distance) P-C4' energy: -23.242
flat angles C4'-P-C4' energy: -24.697
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -30.567
Dist. restrs. and SS energy: 5.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 250
Temperature: 1.285714
Total energy: -384.889422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.889422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.701152 (E_RNA)
where:
Base-Base interactions energy: -266.680
where: short stacking energy: -92.066
Base-Backbone interact. energy: 0.664
local terms energy: -124.685519
where:
bonds (distance) C4'-P energy: -27.362
bonds (distance) P-C4' energy: -24.677
flat angles C4'-P-C4' energy: -24.736
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -26.697
Dist. restrs. and SS energy: 5.812 (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: 1
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -351.738441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.738441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.733175 (E_RNA)
where:
Base-Base interactions energy: -255.758
where: short stacking energy: -100.157
Base-Backbone interact. energy: -0.142
local terms energy: -103.832302
where:
bonds (distance) C4'-P energy: -16.071
bonds (distance) P-C4' energy: -20.082
flat angles C4'-P-C4' energy: -18.905
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -30.099
Dist. restrs. and SS energy: 7.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -538.671455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.671455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.747152 (E_RNA)
where:
Base-Base interactions energy: -384.367
where: short stacking energy: -144.355
Base-Backbone interact. energy: -0.002
local terms energy: -154.378840
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -46.781
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -516.801629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.801629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.381787 (E_RNA)
where:
Base-Base interactions energy: -376.688
where: short stacking energy: -141.618
Base-Backbone interact. energy: -0.002
local terms energy: -140.691944
where:
bonds (distance) C4'-P energy: -17.700
bonds (distance) P-C4' energy: -24.822
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -46.847
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: 2
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -502.627574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.627574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.091400 (E_RNA)
where:
Base-Base interactions energy: -365.575
where: short stacking energy: -134.905
Base-Backbone interact. energy: -0.274
local terms energy: -138.013707
where:
bonds (distance) C4'-P energy: -21.870
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -39.947
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -525.173361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.173361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.432530 (E_RNA)
where:
Base-Base interactions energy: -372.027
where: short stacking energy: -142.540
Base-Backbone interact. energy: -0.002
local terms energy: -153.403971
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -21.272
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -48.576
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -402.398329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.398329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.542142 (E_RNA)
where:
Base-Base interactions energy: -309.129
where: short stacking energy: -109.231
Base-Backbone interact. energy: 1.835
local terms energy: -99.556062
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -19.431
flat angles C4'-P-C4' energy: -20.540
flat angles P-C4'-P energy: -16.326
tors. eta vs tors. theta energy: -27.707
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -409.336888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.336888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.342092 (E_RNA)
where:
Base-Base interactions energy: -295.985
where: short stacking energy: -105.994
Base-Backbone interact. energy: 0.613
local terms energy: -116.970454
where:
bonds (distance) C4'-P energy: -20.893
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -21.637
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -31.996
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 251
Temperature: 1.285714
Total energy: -357.467217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.467217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.438222 (E_RNA)
where:
Base-Base interactions energy: -254.643
where: short stacking energy: -91.265
Base-Backbone interact. energy: -0.367
local terms energy: -110.427495
where:
bonds (distance) C4'-P energy: -19.236
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -22.122
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -27.007
Dist. restrs. and SS energy: 7.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -336.625580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.625580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.120043 (E_RNA)
where:
Base-Base interactions energy: -262.843
where: short stacking energy: -101.427
Base-Backbone interact. energy: 1.158
local terms energy: -83.435325
where:
bonds (distance) C4'-P energy: -14.766
bonds (distance) P-C4' energy: -18.341
flat angles C4'-P-C4' energy: -15.765
flat angles P-C4'-P energy: -10.520
tors. eta vs tors. theta energy: -24.044
Dist. restrs. and SS energy: 8.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -546.554620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.554620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.705459 (E_RNA)
where:
Base-Base interactions energy: -386.627
where: short stacking energy: -143.850
Base-Backbone interact. energy: -0.009
local terms energy: -160.069668
where:
bonds (distance) C4'-P energy: -26.888
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -36.130
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -48.850
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -521.100723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.100723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.316367 (E_RNA)
where:
Base-Base interactions energy: -366.418
where: short stacking energy: -139.592
Base-Backbone interact. energy: -0.005
local terms energy: -154.893066
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -45.642
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -505.641107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.641107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.875007 (E_RNA)
where:
Base-Base interactions energy: -372.286
where: short stacking energy: -142.456
Base-Backbone interact. energy: -0.040
local terms energy: -133.549592
where:
bonds (distance) C4'-P energy: -13.801
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -24.059
flat angles P-C4'-P energy: -17.861
tors. eta vs tors. theta energy: -48.278
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: 2
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -471.535890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.535890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.923634 (E_RNA)
where:
Base-Base interactions energy: -334.946
where: short stacking energy: -122.893
Base-Backbone interact. energy: -0.205
local terms energy: -139.201907
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -19.666
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -44.101
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -432.903564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.903564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.553554 (E_RNA)
where:
Base-Base interactions energy: -319.021
where: short stacking energy: -112.253
Base-Backbone interact. energy: 3.419
local terms energy: -117.951676
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -17.725
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -32.592
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: 6, replica: 8
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -405.917802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.917802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.939083 (E_RNA)
where:
Base-Base interactions energy: -286.332
where: short stacking energy: -101.468
Base-Backbone interact. energy: 0.499
local terms energy: -126.106125
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -28.368
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -31.560
Dist. restrs. and SS energy: 6.021 (S_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: 252
Temperature: 1.285714
Total energy: -342.535711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.535711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.818477 (E_RNA)
where:
Base-Base interactions energy: -251.742
where: short stacking energy: -93.610
Base-Backbone interact. energy: -0.337
local terms energy: -100.739622
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -23.089
flat angles C4'-P-C4' energy: -23.270
flat angles P-C4'-P energy: -8.163
tors. eta vs tors. theta energy: -22.156
Dist. restrs. and SS energy: 10.283 (S_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: 252
Temperature: 1.350000
Total energy: -315.449457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.449457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.746429 (E_RNA)
where:
Base-Base interactions energy: -243.598
where: short stacking energy: -88.777
Base-Backbone interact. energy: -0.603
local terms energy: -81.545064
where:
bonds (distance) C4'-P energy: -14.889
bonds (distance) P-C4' energy: -21.009
flat angles C4'-P-C4' energy: -21.648
flat angles P-C4'-P energy: 1.061
tors. eta vs tors. theta energy: -25.060
Dist. restrs. and SS energy: 10.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -538.056087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.056087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.201429 (E_RNA)
where:
Base-Base interactions energy: -378.756
where: short stacking energy: -143.832
Base-Backbone interact. energy: -0.010
local terms energy: -159.435134
where:
bonds (distance) C4'-P energy: -29.454
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -46.947
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -508.712803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.712803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.076602 (E_RNA)
where:
Base-Base interactions energy: -375.775
where: short stacking energy: -144.031
Base-Backbone interact. energy: -0.083
local terms energy: -133.218029
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -21.994
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -47.483
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -505.880824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.880824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.364938 (E_RNA)
where:
Base-Base interactions energy: -376.146
where: short stacking energy: -143.454
Base-Backbone interact. energy: -0.213
local terms energy: -130.006278
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -21.030
flat angles C4'-P-C4' energy: -25.582
flat angles P-C4'-P energy: -16.230
tors. eta vs tors. theta energy: -47.116
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -470.976257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.976257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.533849 (E_RNA)
where:
Base-Base interactions energy: -336.076
where: short stacking energy: -125.115
Base-Backbone interact. energy: -0.258
local terms energy: -135.200065
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -22.245
flat angles P-C4'-P energy: -16.837
tors. eta vs tors. theta energy: -39.890
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -420.067154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.067154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.747199 (E_RNA)
where:
Base-Base interactions energy: -319.452
where: short stacking energy: -109.615
Base-Backbone interact. energy: 0.985
local terms energy: -104.280082
where:
bonds (distance) C4'-P energy: -17.010
bonds (distance) P-C4' energy: -17.691
flat angles C4'-P-C4' energy: -21.585
flat angles P-C4'-P energy: -16.518
tors. eta vs tors. theta energy: -31.477
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -409.920978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.920978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.175654 (E_RNA)
where:
Base-Base interactions energy: -302.121
where: short stacking energy: -110.086
Base-Backbone interact. energy: 0.168
local terms energy: -112.221940
where:
bonds (distance) C4'-P energy: -17.760
bonds (distance) P-C4' energy: -16.614
flat angles C4'-P-C4' energy: -24.677
flat angles P-C4'-P energy: -15.664
tors. eta vs tors. theta energy: -37.508
Dist. restrs. and SS energy: 4.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -363.433732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.433732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.259160 (E_RNA)
where:
Base-Base interactions energy: -265.092
where: short stacking energy: -98.800
Base-Backbone interact. energy: 1.053
local terms energy: -102.219953
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -20.110
flat angles C4'-P-C4' energy: -23.735
flat angles P-C4'-P energy: -15.826
tors. eta vs tors. theta energy: -28.966
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -305.725379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.725379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.105950 (E_RNA)
where:
Base-Base interactions energy: -220.505
where: short stacking energy: -70.033
Base-Backbone interact. energy: -0.049
local terms energy: -95.552049
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -26.703
flat angles C4'-P-C4' energy: -15.617
flat angles P-C4'-P energy: -8.191
tors. eta vs tors. theta energy: -24.199
Dist. restrs. and SS energy: 10.381 (S_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: 254
Temperature: 0.900000
Total energy: -535.758624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.758624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.333620 (E_RNA)
where:
Base-Base interactions energy: -387.895
where: short stacking energy: -148.558
Base-Backbone interact. energy: -0.002
local terms energy: -148.436564
where:
bonds (distance) C4'-P energy: -26.278
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -18.815
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -515.316978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.316978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.654103 (E_RNA)
where:
Base-Base interactions energy: -368.605
where: short stacking energy: -138.781
Base-Backbone interact. energy: -0.115
local terms energy: -146.933787
where:
bonds (distance) C4'-P energy: -20.441
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -47.745
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: 254
Temperature: 1.028571
Total energy: -500.179184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.179184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.977472 (E_RNA)
where:
Base-Base interactions energy: -359.504
where: short stacking energy: -130.866
Base-Backbone interact. energy: -0.449
local terms energy: -141.024987
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -29.348
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -43.209
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -517.635609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.635609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.918228 (E_RNA)
where:
Base-Base interactions energy: -370.591
where: short stacking energy: -144.226
Base-Backbone interact. energy: -0.009
local terms energy: -147.318511
where:
bonds (distance) C4'-P energy: -30.079
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -45.697
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -431.442976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.442976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.592666 (E_RNA)
where:
Base-Base interactions energy: -306.575
where: short stacking energy: -110.626
Base-Backbone interact. energy: 2.511
local terms energy: -131.529264
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -28.693
flat angles C4'-P-C4' energy: -25.660
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -35.035
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 254
Temperature: 1.221429
Total energy: -401.040652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.040652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.378775 (E_RNA)
where:
Base-Base interactions energy: -294.027
where: short stacking energy: -109.588
Base-Backbone interact. energy: 0.815
local terms energy: -113.166676
where:
bonds (distance) C4'-P energy: -20.669
bonds (distance) P-C4' energy: -24.770
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -27.149
Dist. restrs. and SS energy: 5.338 (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: 1
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -381.543358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.543358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.222107 (E_RNA)
where:
Base-Base interactions energy: -280.449
where: short stacking energy: -97.035
Base-Backbone interact. energy: 6.150
local terms energy: -112.922963
where:
bonds (distance) C4'-P energy: -19.183
bonds (distance) P-C4' energy: -24.217
flat angles C4'-P-C4' energy: -21.623
flat angles P-C4'-P energy: -16.038
tors. eta vs tors. theta energy: -31.862
Dist. restrs. and SS energy: 5.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -301.886625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.886625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.274674 (E_RNA)
where:
Base-Base interactions energy: -219.571
where: short stacking energy: -73.406
Base-Backbone interact. energy: 2.046
local terms energy: -96.749744
where:
bonds (distance) C4'-P energy: -20.243
bonds (distance) P-C4' energy: -11.976
flat angles C4'-P-C4' energy: -26.682
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -21.665
Dist. restrs. and SS energy: 12.388 (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: 255
Temperature: 0.900000
Total energy: -525.241108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.241108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.273286 (E_RNA)
where:
Base-Base interactions energy: -379.795
where: short stacking energy: -143.225
Base-Backbone interact. energy: -0.001
local terms energy: -146.477159
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -20.810
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -48.251
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -522.134054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.134054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.616312 (E_RNA)
where:
Base-Base interactions energy: -377.294
where: short stacking energy: -142.856
Base-Backbone interact. energy: -0.012
local terms energy: -145.310375
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -20.893
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -47.474
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: 3, replica: 2
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -494.932983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.932983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.712949 (E_RNA)
where:
Base-Base interactions energy: -350.497
where: short stacking energy: -133.345
Base-Backbone interact. energy: -0.615
local terms energy: -144.601821
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -25.703
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -40.877
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -511.198938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.198938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.405326 (E_RNA)
where:
Base-Base interactions energy: -363.527
where: short stacking energy: -134.093
Base-Backbone interact. energy: -0.009
local terms energy: -147.869237
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -428.419576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.419576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.964899 (E_RNA)
where:
Base-Base interactions energy: -305.572
where: short stacking energy: -119.885
Base-Backbone interact. energy: -0.142
local terms energy: -126.251063
where:
bonds (distance) C4'-P energy: -19.958
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -34.826
Dist. restrs. and SS energy: 3.545 (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: 1
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -397.842026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.842026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.545867 (E_RNA)
where:
Base-Base interactions energy: -288.547
where: short stacking energy: -116.074
Base-Backbone interact. energy: 2.306
local terms energy: -121.304403
where:
bonds (distance) C4'-P energy: -24.184
bonds (distance) P-C4' energy: -21.068
flat angles C4'-P-C4' energy: -25.712
flat angles P-C4'-P energy: -14.225
tors. eta vs tors. theta energy: -36.115
Dist. restrs. and SS energy: 9.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -425.100763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.100763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.245272 (E_RNA)
where:
Base-Base interactions energy: -310.294
where: short stacking energy: -112.780
Base-Backbone interact. energy: -0.055
local terms energy: -116.895917
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -21.362
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -33.277
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -301.228372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.228372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.741792 (E_RNA)
where:
Base-Base interactions energy: -214.975
where: short stacking energy: -75.948
Base-Backbone interact. energy: 1.809
local terms energy: -100.574923
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -19.871
flat angles P-C4'-P energy: -8.291
tors. eta vs tors. theta energy: -20.478
Dist. restrs. and SS energy: 12.513 (S_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: -541.572253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.699748 (E_RNA)
where:
Base-Base interactions energy: -383.720
where: short stacking energy: -147.484
Base-Backbone interact. energy: -0.010
local terms energy: -157.969652
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -521.860771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.860771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.959147 (E_RNA)
where:
Base-Base interactions energy: -364.815
where: short stacking energy: -138.076
Base-Backbone interact. energy: -0.001
local terms energy: -157.143135
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -47.031
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: 4
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -520.381722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.381722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.831607 (E_RNA)
where:
Base-Base interactions energy: -376.889
where: short stacking energy: -144.600
Base-Backbone interact. energy: -0.001
local terms energy: -143.941209
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -23.668
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -47.594
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -489.533963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.533963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.076913 (E_RNA)
where:
Base-Base interactions energy: -353.393
where: short stacking energy: -130.821
Base-Backbone interact. energy: -0.291
local terms energy: -136.457109
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -26.711
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -40.970
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -429.340393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.340393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.758576 (E_RNA)
where:
Base-Base interactions energy: -302.659
where: short stacking energy: -109.380
Base-Backbone interact. energy: 2.041
local terms energy: -133.140741
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -35.760
Dist. restrs. and SS energy: 4.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -417.963051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.963051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.387125 (E_RNA)
where:
Base-Base interactions energy: -305.124
where: short stacking energy: -104.188
Base-Backbone interact. energy: -0.020
local terms energy: -119.242701
where:
bonds (distance) C4'-P energy: -20.010
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -24.293
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -31.219
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 256
Temperature: 1.285714
Total energy: -424.108310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.108310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.261869 (E_RNA)
where:
Base-Base interactions energy: -313.584
where: short stacking energy: -115.445
Base-Backbone interact. energy: -0.393
local terms energy: -114.285419
where:
bonds (distance) C4'-P energy: -22.984
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -16.026
flat angles P-C4'-P energy: -18.566
tors. eta vs tors. theta energy: -28.749
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -323.300942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.300942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.388249 (E_RNA)
where:
Base-Base interactions energy: -238.305
where: short stacking energy: -92.567
Base-Backbone interact. energy: -0.502
local terms energy: -90.581168
where:
bonds (distance) C4'-P energy: -18.000
bonds (distance) P-C4' energy: -19.253
flat angles C4'-P-C4' energy: -20.065
flat angles P-C4'-P energy: -12.656
tors. eta vs tors. theta energy: -20.607
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -532.363208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.363208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.661815 (E_RNA)
where:
Base-Base interactions energy: -383.841
where: short stacking energy: -144.263
Base-Backbone interact. energy: -0.004
local terms energy: -148.816613
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -15.159
tors. eta vs tors. theta energy: -47.269
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: 7
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -512.630323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.630323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.817386 (E_RNA)
where:
Base-Base interactions energy: -368.697
where: short stacking energy: -142.526
Base-Backbone interact. energy: -0.125
local terms energy: -143.995610
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -517.030152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.030152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.358268 (E_RNA)
where:
Base-Base interactions energy: -370.727
where: short stacking energy: -145.851
Base-Backbone interact. energy: -0.001
local terms energy: -146.630798
where:
bonds (distance) C4'-P energy: -21.975
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -49.656
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: 2
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -475.247672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.247672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.869433 (E_RNA)
where:
Base-Base interactions energy: -343.573
where: short stacking energy: -126.704
Base-Backbone interact. energy: -0.342
local terms energy: -132.171004
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -22.657
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -43.043
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -404.071162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.071162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.428849 (E_RNA)
where:
Base-Base interactions energy: -302.787
where: short stacking energy: -106.926
Base-Backbone interact. energy: -0.035
local terms energy: -105.606776
where:
bonds (distance) C4'-P energy: -13.606
bonds (distance) P-C4' energy: -12.376
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -33.909
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -396.899886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.899886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.979788 (E_RNA)
where:
Base-Base interactions energy: -289.500
where: short stacking energy: -110.051
Base-Backbone interact. energy: -0.307
local terms energy: -111.173537
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -20.387
flat angles C4'-P-C4' energy: -22.250
flat angles P-C4'-P energy: -14.420
tors. eta vs tors. theta energy: -30.392
Dist. restrs. and SS energy: 4.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -406.401460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.401460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.899399 (E_RNA)
where:
Base-Base interactions energy: -308.156
where: short stacking energy: -113.898
Base-Backbone interact. energy: -0.306
local terms energy: -104.437394
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -17.308
flat angles C4'-P-C4' energy: -16.100
flat angles P-C4'-P energy: -15.332
tors. eta vs tors. theta energy: -33.545
Dist. restrs. and SS energy: 6.498 (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: 3
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -323.007180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.007180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.113512 (E_RNA)
where:
Base-Base interactions energy: -236.820
where: short stacking energy: -88.304
Base-Backbone interact. energy: 1.379
local terms energy: -93.672999
where:
bonds (distance) C4'-P energy: -22.081
bonds (distance) P-C4' energy: -18.102
flat angles C4'-P-C4' energy: -23.932
flat angles P-C4'-P energy: -5.896
tors. eta vs tors. theta energy: -23.662
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -523.252479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.252479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.788820 (E_RNA)
where:
Base-Base interactions energy: -376.999
where: short stacking energy: -141.540
Base-Backbone interact. energy: -0.002
local terms energy: -146.787941
where:
bonds (distance) C4'-P energy: -27.976
bonds (distance) P-C4' energy: -23.716
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -17.688
tors. eta vs tors. theta energy: -48.849
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -524.854723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.854723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.166451 (E_RNA)
where:
Base-Base interactions energy: -374.839
where: short stacking energy: -145.349
Base-Backbone interact. energy: -0.005
local terms energy: -150.322140
where:
bonds (distance) C4'-P energy: -24.207
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -45.765
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -515.860014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.860014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.075662 (E_RNA)
where:
Base-Base interactions energy: -374.483
where: short stacking energy: -142.459
Base-Backbone interact. energy: -0.005
local terms energy: -141.588005
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -21.814
flat angles C4'-P-C4' energy: -27.097
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -44.589
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -492.047647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.047647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.519906 (E_RNA)
where:
Base-Base interactions energy: -357.040
where: short stacking energy: -132.305
Base-Backbone interact. energy: -1.044
local terms energy: -134.964415
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -41.877
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -419.175363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.175363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.545321 (E_RNA)
where:
Base-Base interactions energy: -314.962
where: short stacking energy: -115.665
Base-Backbone interact. energy: -0.013
local terms energy: -108.705651
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -15.507
flat angles C4'-P-C4' energy: -26.379
flat angles P-C4'-P energy: -8.837
tors. eta vs tors. theta energy: -36.202
Dist. restrs. and SS energy: 4.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -417.392014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.320072 (E_RNA)
where:
Base-Base interactions energy: -295.990
where: short stacking energy: -106.622
Base-Backbone interact. energy: -0.166
local terms energy: -124.163983
where:
bonds (distance) C4'-P energy: -23.529
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -23.578
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -32.755
Dist. restrs. and SS energy: 2.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 258
Temperature: 1.285714
Total energy: -349.014225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.014225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.217853 (E_RNA)
where:
Base-Base interactions energy: -254.046
where: short stacking energy: -88.009
Base-Backbone interact. energy: -0.070
local terms energy: -102.101761
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -17.094
flat angles P-C4'-P energy: -14.603
tors. eta vs tors. theta energy: -25.445
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -411.424573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.424573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.795354 (E_RNA)
where:
Base-Base interactions energy: -295.052
where: short stacking energy: -110.235
Base-Backbone interact. energy: 0.040
local terms energy: -122.782838
where:
bonds (distance) C4'-P energy: -18.621
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -31.956
Dist. restrs. and SS energy: 6.371 (S_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: 259
Temperature: 0.900000
Total energy: -536.245168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.245168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.701018 (E_RNA)
where:
Base-Base interactions energy: -376.363
where: short stacking energy: -143.327
Base-Backbone interact. energy: -0.009
local terms energy: -160.328063
where:
bonds (distance) C4'-P energy: -30.477
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -47.474
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -522.772302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.772302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.180204 (E_RNA)
where:
Base-Base interactions energy: -379.504
where: short stacking energy: -142.244
Base-Backbone interact. energy: -0.176
local terms energy: -143.500330
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -18.038
flat angles C4'-P-C4' energy: -27.141
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -47.189
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -521.415855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.415855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.694448 (E_RNA)
where:
Base-Base interactions energy: -373.189
where: short stacking energy: -141.506
Base-Backbone interact. energy: -0.709
local terms energy: -147.795953
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -46.060
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: 4, replica: 2
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -491.267653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.267653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.796384 (E_RNA)
where:
Base-Base interactions energy: -358.285
where: short stacking energy: -132.397
Base-Backbone interact. energy: -1.044
local terms energy: -133.156951
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -40.524
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -411.581480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.581480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.736037 (E_RNA)
where:
Base-Base interactions energy: -293.559
where: short stacking energy: -106.654
Base-Backbone interact. energy: 1.890
local terms energy: -124.726207
where:
bonds (distance) C4'-P energy: -21.037
bonds (distance) P-C4' energy: -26.674
flat angles C4'-P-C4' energy: -25.534
flat angles P-C4'-P energy: -14.761
tors. eta vs tors. theta energy: -36.720
Dist. restrs. and SS energy: 4.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 259
Temperature: 1.221429
Total energy: -418.376953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.376953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.425796 (E_RNA)
where:
Base-Base interactions energy: -290.724
where: short stacking energy: -104.512
Base-Backbone interact. energy: 0.543
local terms energy: -132.245239
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -27.648
flat angles C4'-P-C4' energy: -25.127
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -35.962
Dist. restrs. and SS energy: 4.049 (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: 3
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -358.890970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.890970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.984109 (E_RNA)
where:
Base-Base interactions energy: -267.737
where: short stacking energy: -98.159
Base-Backbone interact. energy: -0.308
local terms energy: -99.938908
where:
bonds (distance) C4'-P energy: -25.529
bonds (distance) P-C4' energy: -16.088
flat angles C4'-P-C4' energy: -21.322
flat angles P-C4'-P energy: -9.175
tors. eta vs tors. theta energy: -27.826
Dist. restrs. and SS energy: 9.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -392.697947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.697947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.891098 (E_RNA)
where:
Base-Base interactions energy: -281.659
where: short stacking energy: -108.800
Base-Backbone interact. energy: -0.285
local terms energy: -114.946571
where:
bonds (distance) C4'-P energy: -16.205
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -14.041
tors. eta vs tors. theta energy: -31.083
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: 1, replica: 7
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -523.544852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.544852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.772109 (E_RNA)
where:
Base-Base interactions energy: -381.513
where: short stacking energy: -142.923
Base-Backbone interact. energy: -0.051
local terms energy: -142.208130
where:
bonds (distance) C4'-P energy: -25.380
bonds (distance) P-C4' energy: -22.348
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -46.034
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: 5
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -529.798151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.798151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.354832 (E_RNA)
where:
Base-Base interactions energy: -374.650
where: short stacking energy: -144.642
Base-Backbone interact. energy: -0.002
local terms energy: -155.702987
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -19.694
tors. eta vs tors. theta energy: -46.895
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -518.403344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.779973 (E_RNA)
where:
Base-Base interactions energy: -371.187
where: short stacking energy: -148.677
Base-Backbone interact. energy: -0.000
local terms energy: -147.592876
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 260
Temperature: 1.092857
Total energy: -488.285124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.285124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.497443 (E_RNA)
where:
Base-Base interactions energy: -352.547
where: short stacking energy: -124.651
Base-Backbone interact. energy: -0.422
local terms energy: -135.527702
where:
bonds (distance) C4'-P energy: -19.151
bonds (distance) P-C4' energy: -23.086
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -42.350
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: 1
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -411.076079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.076079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.097397 (E_RNA)
where:
Base-Base interactions energy: -297.641
where: short stacking energy: -110.020
Base-Backbone interact. energy: -0.076
local terms energy: -118.381065
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -16.662
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -13.507
tors. eta vs tors. theta energy: -38.902
Dist. restrs. and SS energy: 5.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -408.927838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.927838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.842008 (E_RNA)
where:
Base-Base interactions energy: -301.612
where: short stacking energy: -117.272
Base-Backbone interact. energy: -0.035
local terms energy: -114.195361
where:
bonds (distance) C4'-P energy: -13.477
bonds (distance) P-C4' energy: -19.676
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -34.731
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 260
Temperature: 1.285714
Total energy: -412.050366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.050366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.193418 (E_RNA)
where:
Base-Base interactions energy: -310.644
where: short stacking energy: -110.496
Base-Backbone interact. energy: -0.075
local terms energy: -103.474376
where:
bonds (distance) C4'-P energy: -25.450
bonds (distance) P-C4' energy: -13.726
flat angles C4'-P-C4' energy: -14.878
flat angles P-C4'-P energy: -17.382
tors. eta vs tors. theta energy: -32.039
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -331.293898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.293898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.800353 (E_RNA)
where:
Base-Base interactions energy: -243.017
where: short stacking energy: -85.275
Base-Backbone interact. energy: 1.055
local terms energy: -100.837439
where:
bonds (distance) C4'-P energy: -14.662
bonds (distance) P-C4' energy: -23.495
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -20.802
Dist. restrs. and SS energy: 11.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -545.071717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.071717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.212960 (E_RNA)
where:
Base-Base interactions energy: -395.993
where: short stacking energy: -151.539
Base-Backbone interact. energy: -0.011
local terms energy: -149.209018
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -19.184
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -47.134
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -532.376248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.376248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.663657 (E_RNA)
where:
Base-Base interactions energy: -376.683
where: short stacking energy: -143.672
Base-Backbone interact. energy: -0.003
local terms energy: -155.978097
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -519.448939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.448939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.682306 (E_RNA)
where:
Base-Base interactions energy: -378.063
where: short stacking energy: -145.200
Base-Backbone interact. energy: -0.138
local terms energy: -141.481775
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -18.162
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -22.550
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -479.199584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.199584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.874177 (E_RNA)
where:
Base-Base interactions energy: -353.494
where: short stacking energy: -129.301
Base-Backbone interact. energy: -0.717
local terms energy: -125.662940
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -23.350
flat angles C4'-P-C4' energy: -24.014
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -38.092
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -402.513496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.513496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.428050 (E_RNA)
where:
Base-Base interactions energy: -287.377
where: short stacking energy: -102.167
Base-Backbone interact. energy: -0.079
local terms energy: -119.972955
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -18.681
flat angles C4'-P-C4' energy: -25.556
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -34.799
Dist. restrs. and SS energy: 4.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -434.144651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.144651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.531748 (E_RNA)
where:
Base-Base interactions energy: -311.230
where: short stacking energy: -110.624
Base-Backbone interact. energy: -0.650
local terms energy: -123.651522
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -23.973
flat angles C4'-P-C4' energy: -18.097
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -32.578
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 261
Temperature: 1.285714
Total energy: -405.557583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.557583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.343590 (E_RNA)
where:
Base-Base interactions energy: -303.586
where: short stacking energy: -104.894
Base-Backbone interact. energy: -0.052
local terms energy: -109.969039
where:
bonds (distance) C4'-P energy: -19.000
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -14.268
tors. eta vs tors. theta energy: -31.074
Dist. restrs. and SS energy: 7.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -320.499605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.499605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.310178 (E_RNA)
where:
Base-Base interactions energy: -235.598
where: short stacking energy: -78.834
Base-Backbone interact. energy: 0.178
local terms energy: -91.890698
where:
bonds (distance) C4'-P energy: -11.697
bonds (distance) P-C4' energy: -18.300
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -21.974
Dist. restrs. and SS energy: 6.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -530.729915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.729915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.075364 (E_RNA)
where:
Base-Base interactions energy: -385.236
where: short stacking energy: -144.029
Base-Backbone interact. energy: -0.009
local terms energy: -145.830538
where:
bonds (distance) C4'-P energy: -23.470
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -19.780
tors. eta vs tors. theta energy: -45.697
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -517.999989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.999989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.648042 (E_RNA)
where:
Base-Base interactions energy: -366.368
where: short stacking energy: -137.899
Base-Backbone interact. energy: -0.123
local terms energy: -152.156607
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -19.037
tors. eta vs tors. theta energy: -48.480
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: 5
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -514.698187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.698187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.327662 (E_RNA)
where:
Base-Base interactions energy: -381.377
where: short stacking energy: -140.543
Base-Backbone interact. energy: -0.001
local terms energy: -133.948779
where:
bonds (distance) C4'-P energy: -17.776
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -28.190
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -477.654799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.654799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.874415 (E_RNA)
where:
Base-Base interactions energy: -350.358
where: short stacking energy: -131.806
Base-Backbone interact. energy: -0.435
local terms energy: -127.081932
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -17.381
flat angles C4'-P-C4' energy: -22.090
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -37.132
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: 5, replica: 6
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -435.929465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.929465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.466644 (E_RNA)
where:
Base-Base interactions energy: -315.202
where: short stacking energy: -117.583
Base-Backbone interact. energy: -0.025
local terms energy: -125.239406
where:
bonds (distance) C4'-P energy: -23.517
bonds (distance) P-C4' energy: -20.505
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -33.494
Dist. restrs. and SS energy: 4.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -401.749360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.749360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.160332 (E_RNA)
where:
Base-Base interactions energy: -286.683
where: short stacking energy: -113.342
Base-Backbone interact. energy: 2.680
local terms energy: -122.156756
where:
bonds (distance) C4'-P energy: -23.322
bonds (distance) P-C4' energy: -15.293
flat angles C4'-P-C4' energy: -27.006
flat angles P-C4'-P energy: -18.040
tors. eta vs tors. theta energy: -38.495
Dist. restrs. and SS energy: 4.411 (S_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: 262
Temperature: 1.285714
Total energy: -382.197703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.197703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.865461 (E_RNA)
where:
Base-Base interactions energy: -271.936
where: short stacking energy: -91.090
Base-Backbone interact. energy: -0.022
local terms energy: -114.907443
where:
bonds (distance) C4'-P energy: -25.633
bonds (distance) P-C4' energy: -21.170
flat angles C4'-P-C4' energy: -23.629
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -34.444
Dist. restrs. and SS energy: 4.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -327.470213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.470213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.734443 (E_RNA)
where:
Base-Base interactions energy: -236.772
where: short stacking energy: -74.561
Base-Backbone interact. energy: 0.400
local terms energy: -98.362249
where:
bonds (distance) C4'-P energy: -11.006
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -22.449
flat angles P-C4'-P energy: -15.474
tors. eta vs tors. theta energy: -24.958
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -533.406320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.406320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.475251 (E_RNA)
where:
Base-Base interactions energy: -380.554
where: short stacking energy: -144.064
Base-Backbone interact. energy: -0.013
local terms energy: -152.908209
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -46.981
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -528.486944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.486944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.625493 (E_RNA)
where:
Base-Base interactions energy: -375.135
where: short stacking energy: -144.988
Base-Backbone interact. energy: -0.001
local terms energy: -153.928034
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -48.737
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -513.779560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.779560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.387614 (E_RNA)
where:
Base-Base interactions energy: -372.122
where: short stacking energy: -146.982
Base-Backbone interact. energy: -0.001
local terms energy: -142.264811
where:
bonds (distance) C4'-P energy: -19.644
bonds (distance) P-C4' energy: -23.725
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -21.379
tors. eta vs tors. theta energy: -48.533
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: 2
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -458.554992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.554992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.643002 (E_RNA)
where:
Base-Base interactions energy: -329.726
where: short stacking energy: -122.838
Base-Backbone interact. energy: -0.663
local terms energy: -130.253902
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -21.401
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -41.588
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -419.975122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.975122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.448423 (E_RNA)
where:
Base-Base interactions energy: -307.945
where: short stacking energy: -115.886
Base-Backbone interact. energy: -0.633
local terms energy: -114.870683
where:
bonds (distance) C4'-P energy: -19.762
bonds (distance) P-C4' energy: -23.930
flat angles C4'-P-C4' energy: -19.988
flat angles P-C4'-P energy: -16.714
tors. eta vs tors. theta energy: -34.476
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: 6, replica: 8
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -420.385418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.385418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.054215 (E_RNA)
where:
Base-Base interactions energy: -308.792
where: short stacking energy: -111.419
Base-Backbone interact. energy: 0.302
local terms energy: -114.563396
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -15.942
flat angles C4'-P-C4' energy: -29.776
flat angles P-C4'-P energy: -10.722
tors. eta vs tors. theta energy: -33.310
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -386.262592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.262592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.054020 (E_RNA)
where:
Base-Base interactions energy: -279.145
where: short stacking energy: -105.024
Base-Backbone interact. energy: -0.021
local terms energy: -114.888131
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -24.893
flat angles C4'-P-C4' energy: -17.680
flat angles P-C4'-P energy: -19.513
tors. eta vs tors. theta energy: -30.759
Dist. restrs. and SS energy: 7.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -310.411013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.411013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.106304 (E_RNA)
where:
Base-Base interactions energy: -231.040
where: short stacking energy: -87.710
Base-Backbone interact. energy: -1.647
local terms energy: -85.418993
where:
bonds (distance) C4'-P energy: -14.825
bonds (distance) P-C4' energy: -9.352
flat angles C4'-P-C4' energy: -22.342
flat angles P-C4'-P energy: -14.106
tors. eta vs tors. theta energy: -24.795
Dist. restrs. and SS energy: 7.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -528.302515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.302515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.516896 (E_RNA)
where:
Base-Base interactions energy: -375.534
where: short stacking energy: -136.662
Base-Backbone interact. energy: -0.004
local terms energy: -152.979406
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -16.989
tors. eta vs tors. theta energy: -49.137
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: 4
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -529.307678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.307678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.470962 (E_RNA)
where:
Base-Base interactions energy: -377.089
where: short stacking energy: -138.817
Base-Backbone interact. energy: 0.115
local terms energy: -152.496583
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -30.157
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -515.294452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.294452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.630293 (E_RNA)
where:
Base-Base interactions energy: -371.840
where: short stacking energy: -141.202
Base-Backbone interact. energy: -0.002
local terms energy: -143.788544
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -24.226
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -49.293
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: 4, replica: 2
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -470.105434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.105434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.783231 (E_RNA)
where:
Base-Base interactions energy: -339.492
where: short stacking energy: -125.889
Base-Backbone interact. energy: -0.544
local terms energy: -133.747246
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -20.431
flat angles C4'-P-C4' energy: -29.309
flat angles P-C4'-P energy: -21.737
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -446.818711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.818711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.209851 (E_RNA)
where:
Base-Base interactions energy: -326.564
where: short stacking energy: -118.043
Base-Backbone interact. energy: 0.156
local terms energy: -122.801878
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -17.056
flat angles C4'-P-C4' energy: -25.619
flat angles P-C4'-P energy: -21.826
tors. eta vs tors. theta energy: -30.676
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -418.213890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.213890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.109211 (E_RNA)
where:
Base-Base interactions energy: -298.918
where: short stacking energy: -115.300
Base-Backbone interact. energy: 0.715
local terms energy: -123.905440
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -24.485
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -33.911
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: 7, replica: 1
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -392.409104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.409104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.662417 (E_RNA)
where:
Base-Base interactions energy: -286.168
where: short stacking energy: -109.861
Base-Backbone interact. energy: -0.606
local terms energy: -113.889085
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -20.043
flat angles C4'-P-C4' energy: -23.411
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -31.605
Dist. restrs. and SS energy: 8.253 (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: 3
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -320.657117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.657117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.932016 (E_RNA)
where:
Base-Base interactions energy: -240.627
where: short stacking energy: -88.898
Base-Backbone interact. energy: -1.715
local terms energy: -83.590044
where:
bonds (distance) C4'-P energy: -12.889
bonds (distance) P-C4' energy: -18.147
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -11.865
tors. eta vs tors. theta energy: -20.632
Dist. restrs. and SS energy: 5.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -535.736930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.736930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.081530 (E_RNA)
where:
Base-Base interactions energy: -378.548
where: short stacking energy: -140.310
Base-Backbone interact. energy: -0.004
local terms energy: -157.530178
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -524.345662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.345662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.544691 (E_RNA)
where:
Base-Base interactions energy: -379.220
where: short stacking energy: -146.164
Base-Backbone interact. energy: -0.000
local terms energy: -145.324419
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -22.293
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -506.534253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.534253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.980941 (E_RNA)
where:
Base-Base interactions energy: -371.972
where: short stacking energy: -137.869
Base-Backbone interact. energy: -0.156
local terms energy: -134.876715
where:
bonds (distance) C4'-P energy: -21.687
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -24.549
flat angles P-C4'-P energy: -21.310
tors. eta vs tors. theta energy: -46.586
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 265
Temperature: 1.092857
Total energy: -486.362320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.362320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.499305 (E_RNA)
where:
Base-Base interactions energy: -353.560
where: short stacking energy: -127.036
Base-Backbone interact. energy: -1.104
local terms energy: -131.834812
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -22.230
flat angles C4'-P-C4' energy: -23.396
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -38.627
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: 8
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -413.385884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.385884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.123114 (E_RNA)
where:
Base-Base interactions energy: -300.808
where: short stacking energy: -106.422
Base-Backbone interact. energy: -0.285
local terms energy: -114.029326
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -24.360
flat angles C4'-P-C4' energy: -22.372
flat angles P-C4'-P energy: -14.596
tors. eta vs tors. theta energy: -29.572
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: 1
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -403.729322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.729322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.418380 (E_RNA)
where:
Base-Base interactions energy: -300.060
where: short stacking energy: -110.013
Base-Backbone interact. energy: 2.179
local terms energy: -111.538192
where:
bonds (distance) C4'-P energy: -13.008
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -22.929
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -32.715
Dist. restrs. and SS energy: 5.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 265
Temperature: 1.285714
Total energy: -404.791467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.791467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.574042 (E_RNA)
where:
Base-Base interactions energy: -290.950
where: short stacking energy: -107.282
Base-Backbone interact. energy: -0.486
local terms energy: -116.137591
where:
bonds (distance) C4'-P energy: -15.916
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -12.595
tors. eta vs tors. theta energy: -34.708
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: 3
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -289.726981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.726981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.856834 (E_RNA)
where:
Base-Base interactions energy: -224.530
where: short stacking energy: -74.133
Base-Backbone interact. energy: -0.500
local terms energy: -77.827247
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -16.310
flat angles C4'-P-C4' energy: -11.783
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -20.197
Dist. restrs. and SS energy: 13.130 (S_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: 266
Temperature: 0.900000
Total energy: -527.693748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.049440 (E_RNA)
where:
Base-Base interactions energy: -374.168
where: short stacking energy: -141.830
Base-Backbone interact. energy: -0.000
local terms energy: -153.880934
where:
bonds (distance) C4'-P energy: -25.382
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -48.607
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: 7
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -521.599904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.599904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.802686 (E_RNA)
where:
Base-Base interactions energy: -380.147
where: short stacking energy: -141.130
Base-Backbone interact. energy: -0.039
local terms energy: -141.617043
where:
bonds (distance) C4'-P energy: -21.075
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -28.208
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -46.126
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: 4
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -511.823485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.823485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.459324 (E_RNA)
where:
Base-Base interactions energy: -358.383
where: short stacking energy: -140.129
Base-Backbone interact. energy: -0.021
local terms energy: -154.196457
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -478.175714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.175714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.007963 (E_RNA)
where:
Base-Base interactions energy: -352.856
where: short stacking energy: -130.235
Base-Backbone interact. energy: -0.616
local terms energy: -125.535361
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -22.641
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -39.440
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -440.318829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.318829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.572909 (E_RNA)
where:
Base-Base interactions energy: -331.778
where: short stacking energy: -119.173
Base-Backbone interact. energy: 2.362
local terms energy: -115.156785
where:
bonds (distance) C4'-P energy: -13.158
bonds (distance) P-C4' energy: -18.918
flat angles C4'-P-C4' energy: -26.325
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -34.362
Dist. restrs. and SS energy: 4.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -407.741971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.741971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.323550 (E_RNA)
where:
Base-Base interactions energy: -300.001
where: short stacking energy: -101.124
Base-Backbone interact. energy: -0.184
local terms energy: -109.138926
where:
bonds (distance) C4'-P energy: -18.619
bonds (distance) P-C4' energy: -19.377
flat angles C4'-P-C4' energy: -22.533
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -26.917
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.285714
Total energy: -378.335966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.335966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.780931 (E_RNA)
where:
Base-Base interactions energy: -290.327
where: short stacking energy: -110.071
Base-Backbone interact. energy: -0.107
local terms energy: -93.346695
where:
bonds (distance) C4'-P energy: -8.896
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -23.488
flat angles P-C4'-P energy: -11.473
tors. eta vs tors. theta energy: -31.007
Dist. restrs. and SS energy: 5.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -304.800106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.800106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.449752 (E_RNA)
where:
Base-Base interactions energy: -220.310
where: short stacking energy: -78.305
Base-Backbone interact. energy: -0.779
local terms energy: -93.361111
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -22.627
flat angles C4'-P-C4' energy: -23.618
flat angles P-C4'-P energy: -10.552
tors. eta vs tors. theta energy: -16.270
Dist. restrs. and SS energy: 9.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -537.553313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.553313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.831454 (E_RNA)
where:
Base-Base interactions energy: -383.023
where: short stacking energy: -148.335
Base-Backbone interact. energy: -0.156
local terms energy: -154.652493
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -521.365192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.365192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.994642 (E_RNA)
where:
Base-Base interactions energy: -374.678
where: short stacking energy: -142.392
Base-Backbone interact. energy: -0.002
local terms energy: -147.345102
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -19.939
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -48.119
Dist. restrs. and SS energy: 0.629 (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: 7
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -510.317976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.317976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.038639 (E_RNA)
where:
Base-Base interactions energy: -369.869
where: short stacking energy: -140.587
Base-Backbone interact. energy: -0.044
local terms energy: -141.124981
where:
bonds (distance) C4'-P energy: -20.144
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -27.413
flat angles P-C4'-P energy: -23.820
tors. eta vs tors. theta energy: -47.991
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -459.839204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.839204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.770315 (E_RNA)
where:
Base-Base interactions energy: -335.049
where: short stacking energy: -129.990
Base-Backbone interact. energy: -0.312
local terms energy: -125.409472
where:
bonds (distance) C4'-P energy: -23.920
bonds (distance) P-C4' energy: -20.672
flat angles C4'-P-C4' energy: -20.469
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -39.072
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: 5, replica: 8
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -437.324551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.324551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.774423 (E_RNA)
where:
Base-Base interactions energy: -324.803
where: short stacking energy: -123.552
Base-Backbone interact. energy: -0.034
local terms energy: -116.937442
where:
bonds (distance) C4'-P energy: -17.044
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -19.354
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -35.529
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -394.926650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.926650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.488813 (E_RNA)
where:
Base-Base interactions energy: -296.445
where: short stacking energy: -109.842
Base-Backbone interact. energy: -0.061
local terms energy: -105.982453
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -21.542
flat angles C4'-P-C4' energy: -23.217
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -29.663
Dist. restrs. and SS energy: 7.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -369.827645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.827645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.156972 (E_RNA)
where:
Base-Base interactions energy: -279.217
where: short stacking energy: -98.280
Base-Backbone interact. energy: -0.197
local terms energy: -94.743371
where:
bonds (distance) C4'-P energy: -21.497
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -15.697
flat angles P-C4'-P energy: -7.761
tors. eta vs tors. theta energy: -29.958
Dist. restrs. and SS energy: 4.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -294.428427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.428427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.937898 (E_RNA)
where:
Base-Base interactions energy: -205.009
where: short stacking energy: -73.911
Base-Backbone interact. energy: -0.991
local terms energy: -101.937834
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -22.503
flat angles P-C4'-P energy: -11.852
tors. eta vs tors. theta energy: -23.399
Dist. restrs. and SS energy: 13.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -538.271516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.271516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.384615 (E_RNA)
where:
Base-Base interactions energy: -385.924
where: short stacking energy: -145.269
Base-Backbone interact. energy: -0.008
local terms energy: -153.659910
where:
bonds (distance) C4'-P energy: -29.706
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -528.551721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.551721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.818964 (E_RNA)
where:
Base-Base interactions energy: -376.966
where: short stacking energy: -146.012
Base-Backbone interact. energy: -0.002
local terms energy: -151.850539
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -22.384
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -506.582522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.582522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.108158 (E_RNA)
where:
Base-Base interactions energy: -362.940
where: short stacking energy: -137.469
Base-Backbone interact. energy: -0.008
local terms energy: -144.160951
where:
bonds (distance) C4'-P energy: -21.372
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -469.127707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.127707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.983442 (E_RNA)
where:
Base-Base interactions energy: -343.303
where: short stacking energy: -129.116
Base-Backbone interact. energy: -0.491
local terms energy: -126.189974
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -25.674
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -38.888
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 268
Temperature: 1.157143
Total energy: -407.648008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.648008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.169995 (E_RNA)
where:
Base-Base interactions energy: -292.893
where: short stacking energy: -113.353
Base-Backbone interact. energy: 0.741
local terms energy: -118.017425
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -26.014
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -33.590
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -426.442029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.442029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.610604 (E_RNA)
where:
Base-Base interactions energy: -308.962
where: short stacking energy: -114.629
Base-Backbone interact. energy: 2.001
local terms energy: -122.649459
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -15.301
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -32.996
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -382.682171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.682171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.475730 (E_RNA)
where:
Base-Base interactions energy: -274.297
where: short stacking energy: -91.243
Base-Backbone interact. energy: -0.158
local terms energy: -110.020808
where:
bonds (distance) C4'-P energy: -22.565
bonds (distance) P-C4' energy: -20.189
flat angles C4'-P-C4' energy: -21.913
flat angles P-C4'-P energy: -16.274
tors. eta vs tors. theta energy: -29.079
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -281.410105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.410105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.591684 (E_RNA)
where:
Base-Base interactions energy: -207.581
where: short stacking energy: -77.820
Base-Backbone interact. energy: 0.424
local terms energy: -90.434569
where:
bonds (distance) C4'-P energy: -19.113
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -22.632
flat angles P-C4'-P energy: -14.673
tors. eta vs tors. theta energy: -14.982
Dist. restrs. and SS energy: 16.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -534.872136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.872136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.207284 (E_RNA)
where:
Base-Base interactions energy: -384.079
where: short stacking energy: -151.515
Base-Backbone interact. energy: -0.029
local terms energy: -151.098825
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -30.495
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -45.863
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -516.463812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.463812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.574413 (E_RNA)
where:
Base-Base interactions energy: -371.642
where: short stacking energy: -140.941
Base-Backbone interact. energy: -0.028
local terms energy: -144.904432
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -43.120
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: 5
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -511.290991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.290991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.733565 (E_RNA)
where:
Base-Base interactions energy: -359.612
where: short stacking energy: -132.244
Base-Backbone interact. energy: -0.001
local terms energy: -152.120473
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -45.534
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: 2
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -466.485810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.485810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.039961 (E_RNA)
where:
Base-Base interactions energy: -333.699
where: short stacking energy: -120.746
Base-Backbone interact. energy: -0.748
local terms energy: -132.638591
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -17.604
flat angles C4'-P-C4' energy: -25.116
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -43.889
Dist. restrs. and SS energy: 0.554 (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: 6
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -402.568116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.568116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.852278 (E_RNA)
where:
Base-Base interactions energy: -286.337
where: short stacking energy: -97.983
Base-Backbone interact. energy: -0.075
local terms energy: -117.439476
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -22.564
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -15.627
tors. eta vs tors. theta energy: -29.095
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -415.123294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.123294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.477742 (E_RNA)
where:
Base-Base interactions energy: -313.275
where: short stacking energy: -103.761
Base-Backbone interact. energy: -0.176
local terms energy: -106.027101
where:
bonds (distance) C4'-P energy: -11.939
bonds (distance) P-C4' energy: -19.680
flat angles C4'-P-C4' energy: -25.197
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -32.712
Dist. restrs. and SS energy: 4.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -409.187693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.187693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.158943 (E_RNA)
where:
Base-Base interactions energy: -301.789
where: short stacking energy: -106.525
Base-Backbone interact. energy: 5.515
local terms energy: -115.884767
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -18.325
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -30.577
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -298.679560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.679560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.643836 (E_RNA)
where:
Base-Base interactions energy: -225.123
where: short stacking energy: -79.654
Base-Backbone interact. energy: 0.692
local terms energy: -86.413553
where:
bonds (distance) C4'-P energy: -12.047
bonds (distance) P-C4' energy: -23.116
flat angles C4'-P-C4' energy: -23.332
flat angles P-C4'-P energy: -9.317
tors. eta vs tors. theta energy: -18.601
Dist. restrs. and SS energy: 10.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -548.066314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.066314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.147237 (E_RNA)
where:
Base-Base interactions energy: -388.101
where: short stacking energy: -157.699
Base-Backbone interact. energy: -0.006
local terms energy: -161.681667
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -27.226
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -49.488
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -512.672181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.672181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.235324 (E_RNA)
where:
Base-Base interactions energy: -374.617
where: short stacking energy: -137.681
Base-Backbone interact. energy: -0.017
local terms energy: -138.600649
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -20.100
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -45.709
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -522.981592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.981592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.069094 (E_RNA)
where:
Base-Base interactions energy: -377.485
where: short stacking energy: -144.293
Base-Backbone interact. energy: -0.001
local terms energy: -145.582811
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -46.724
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -468.387207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.387207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.233655 (E_RNA)
where:
Base-Base interactions energy: -338.831
where: short stacking energy: -121.786
Base-Backbone interact. energy: -0.460
local terms energy: -129.943058
where:
bonds (distance) C4'-P energy: -20.825
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -19.388
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -40.158
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -417.379495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.379495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.014758 (E_RNA)
where:
Base-Base interactions energy: -299.716
where: short stacking energy: -109.921
Base-Backbone interact. energy: -0.020
local terms energy: -121.277965
where:
bonds (distance) C4'-P energy: -23.019
bonds (distance) P-C4' energy: -21.681
flat angles C4'-P-C4' energy: -26.366
flat angles P-C4'-P energy: -16.230
tors. eta vs tors. theta energy: -33.982
Dist. restrs. and SS energy: 3.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -430.404118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.404118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.712841 (E_RNA)
where:
Base-Base interactions energy: -316.838
where: short stacking energy: -119.061
Base-Backbone interact. energy: -0.945
local terms energy: -113.930304
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -18.582
flat angles C4'-P-C4' energy: -24.427
flat angles P-C4'-P energy: -16.275
tors. eta vs tors. theta energy: -30.908
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -388.955434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.955434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.338780 (E_RNA)
where:
Base-Base interactions energy: -293.923
where: short stacking energy: -110.681
Base-Backbone interact. energy: -0.157
local terms energy: -103.258304
where:
bonds (distance) C4'-P energy: -17.406
bonds (distance) P-C4' energy: -17.626
flat angles C4'-P-C4' energy: -25.319
flat angles P-C4'-P energy: -11.612
tors. eta vs tors. theta energy: -31.295
Dist. restrs. and SS energy: 8.383 (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: 270
Temperature: 1.350000
Total energy: -284.823069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.057156 (E_RNA)
where:
Base-Base interactions energy: -217.036
where: short stacking energy: -80.723
Base-Backbone interact. energy: 1.733
local terms energy: -79.753630
where:
bonds (distance) C4'-P energy: -15.047
bonds (distance) P-C4' energy: -15.234
flat angles C4'-P-C4' energy: -20.163
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -16.931
Dist. restrs. and SS energy: 10.234 (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: 4
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -540.311273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.311273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.630114 (E_RNA)
where:
Base-Base interactions energy: -384.506
where: short stacking energy: -147.605
Base-Backbone interact. energy: -0.002
local terms energy: -156.122052
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -49.461
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -531.776538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.776538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.026546 (E_RNA)
where:
Base-Base interactions energy: -373.825
where: short stacking energy: -143.458
Base-Backbone interact. energy: -0.005
local terms energy: -158.196597
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -49.609
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -504.122886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.122886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.747341 (E_RNA)
where:
Base-Base interactions energy: -362.763
where: short stacking energy: -135.592
Base-Backbone interact. energy: -0.001
local terms energy: -141.983218
where:
bonds (distance) C4'-P energy: -22.085
bonds (distance) P-C4' energy: -23.245
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -23.740
tors. eta vs tors. theta energy: -44.624
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: 8
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -444.764568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.330414 (E_RNA)
where:
Base-Base interactions energy: -329.327
where: short stacking energy: -110.531
Base-Backbone interact. energy: -0.009
local terms energy: -117.994875
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -25.572
flat angles P-C4'-P energy: -15.347
tors. eta vs tors. theta energy: -35.657
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -464.830009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.830009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.331404 (E_RNA)
where:
Base-Base interactions energy: -348.664
where: short stacking energy: -129.587
Base-Backbone interact. energy: -0.406
local terms energy: -116.260995
where:
bonds (distance) C4'-P energy: -17.824
bonds (distance) P-C4' energy: -17.575
flat angles C4'-P-C4' energy: -24.352
flat angles P-C4'-P energy: -17.039
tors. eta vs tors. theta energy: -39.472
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -413.990246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.990246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.271355 (E_RNA)
where:
Base-Base interactions energy: -306.742
where: short stacking energy: -111.011
Base-Backbone interact. energy: 4.128
local terms energy: -112.657320
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -18.390
flat angles C4'-P-C4' energy: -25.490
flat angles P-C4'-P energy: -16.542
tors. eta vs tors. theta energy: -30.398
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -393.562582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.562582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.200339 (E_RNA)
where:
Base-Base interactions energy: -287.403
where: short stacking energy: -110.832
Base-Backbone interact. energy: 0.097
local terms energy: -109.894045
where:
bonds (distance) C4'-P energy: -18.820
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -22.116
flat angles P-C4'-P energy: -21.132
tors. eta vs tors. theta energy: -30.297
Dist. restrs. and SS energy: 3.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -341.121523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.121523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.417892 (E_RNA)
where:
Base-Base interactions energy: -257.803
where: short stacking energy: -79.984
Base-Backbone interact. energy: 1.094
local terms energy: -92.708453
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -14.308
flat angles C4'-P-C4' energy: -23.007
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -22.107
Dist. restrs. and SS energy: 8.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -541.907399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.223852 (E_RNA)
where:
Base-Base interactions energy: -388.108
where: short stacking energy: -147.997
Base-Backbone interact. energy: -0.001
local terms energy: -154.222020
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -48.509
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -526.413361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.413361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.819814 (E_RNA)
where:
Base-Base interactions energy: -376.583
where: short stacking energy: -148.421
Base-Backbone interact. energy: -0.127
local terms energy: -150.110028
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -25.584
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -47.473
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: 7
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -511.135378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.135378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.531798 (E_RNA)
where:
Base-Base interactions energy: -366.619
where: short stacking energy: -142.643
Base-Backbone interact. energy: -0.001
local terms energy: -144.911462
where:
bonds (distance) C4'-P energy: -22.701
bonds (distance) P-C4' energy: -24.729
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -46.934
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -438.847567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.847567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.947866 (E_RNA)
where:
Base-Base interactions energy: -317.708
where: short stacking energy: -116.152
Base-Backbone interact. energy: -0.002
local terms energy: -124.238239
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -21.561
flat angles C4'-P-C4' energy: -25.225
flat angles P-C4'-P energy: -16.592
tors. eta vs tors. theta energy: -36.751
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -468.695805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.695805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.056375 (E_RNA)
where:
Base-Base interactions energy: -341.562
where: short stacking energy: -121.448
Base-Backbone interact. energy: -0.305
local terms energy: -127.189222
where:
bonds (distance) C4'-P energy: -14.031
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -25.102
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -40.132
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: 6, replica: 6
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -411.589464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.589464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.687035 (E_RNA)
where:
Base-Base interactions energy: -310.429
where: short stacking energy: -117.474
Base-Backbone interact. energy: -0.074
local terms energy: -105.184682
where:
bonds (distance) C4'-P energy: -19.277
bonds (distance) P-C4' energy: -22.121
flat angles C4'-P-C4' energy: -25.440
flat angles P-C4'-P energy: -9.254
tors. eta vs tors. theta energy: -29.093
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -371.796794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.796794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.330682 (E_RNA)
where:
Base-Base interactions energy: -267.790
where: short stacking energy: -104.965
Base-Backbone interact. energy: 0.159
local terms energy: -113.699541
where:
bonds (distance) C4'-P energy: -20.967
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -19.329
flat angles P-C4'-P energy: -16.821
tors. eta vs tors. theta energy: -29.897
Dist. restrs. and SS energy: 9.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -308.858628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.127927 (E_RNA)
where:
Base-Base interactions energy: -220.914
where: short stacking energy: -73.184
Base-Backbone interact. energy: 2.337
local terms energy: -95.550738
where:
bonds (distance) C4'-P energy: -15.921
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -24.392
flat angles P-C4'-P energy: -7.936
tors. eta vs tors. theta energy: -19.419
Dist. restrs. and SS energy: 5.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -538.993566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.993566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.221794 (E_RNA)
where:
Base-Base interactions energy: -383.075
where: short stacking energy: -147.808
Base-Backbone interact. energy: -0.001
local terms energy: -156.146477
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -48.995
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: 7
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -520.391799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.391799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.550316 (E_RNA)
where:
Base-Base interactions energy: -381.052
where: short stacking energy: -144.079
Base-Backbone interact. energy: -0.001
local terms energy: -139.496934
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -28.190
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -45.443
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -525.524308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.524308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.554158 (E_RNA)
where:
Base-Base interactions energy: -381.211
where: short stacking energy: -141.718
Base-Backbone interact. energy: -0.001
local terms energy: -144.342615
where:
bonds (distance) C4'-P energy: -21.017
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -46.938
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -495.473773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.473773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.700985 (E_RNA)
where:
Base-Base interactions energy: -359.750
where: short stacking energy: -133.134
Base-Backbone interact. energy: -0.267
local terms energy: -135.683282
where:
bonds (distance) C4'-P energy: -22.368
bonds (distance) P-C4' energy: -24.115
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -41.523
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -428.207871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.207871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.164322 (E_RNA)
where:
Base-Base interactions energy: -313.019
where: short stacking energy: -112.240
Base-Backbone interact. energy: 0.589
local terms energy: -118.734473
where:
bonds (distance) C4'-P energy: -23.927
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -20.372
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -34.182
Dist. restrs. and SS energy: 2.956 (S_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: 273
Temperature: 1.221429
Total energy: -381.408501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.408501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.308123 (E_RNA)
where:
Base-Base interactions energy: -279.846
where: short stacking energy: -109.807
Base-Backbone interact. energy: 0.646
local terms energy: -110.108242
where:
bonds (distance) C4'-P energy: -13.953
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -21.773
flat angles P-C4'-P energy: -18.205
tors. eta vs tors. theta energy: -32.003
Dist. restrs. and SS energy: 7.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -406.321615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.321615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.138018 (E_RNA)
where:
Base-Base interactions energy: -285.962
where: short stacking energy: -107.213
Base-Backbone interact. energy: 8.137
local terms energy: -133.313119
where:
bonds (distance) C4'-P energy: -26.427
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -28.175
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -30.240
Dist. restrs. and SS energy: 4.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -319.049568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.049568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.082121 (E_RNA)
where:
Base-Base interactions energy: -235.705
where: short stacking energy: -88.161
Base-Backbone interact. energy: -0.681
local terms energy: -92.696055
where:
bonds (distance) C4'-P energy: -20.847
bonds (distance) P-C4' energy: -13.897
flat angles C4'-P-C4' energy: -23.382
flat angles P-C4'-P energy: -11.573
tors. eta vs tors. theta energy: -22.997
Dist. restrs. and SS energy: 10.033 (S_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: 274
Temperature: 0.900000
Total energy: -532.805361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.805361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.942949 (E_RNA)
where:
Base-Base interactions energy: -371.645
where: short stacking energy: -137.443
Base-Backbone interact. energy: -0.001
local terms energy: -161.682134
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -49.363
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -518.396310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.396310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.483472 (E_RNA)
where:
Base-Base interactions energy: -376.344
where: short stacking energy: -140.432
Base-Backbone interact. energy: -0.002
local terms energy: -142.136811
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -20.117
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -46.386
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -501.839792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.839792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.876128 (E_RNA)
where:
Base-Base interactions energy: -364.415
where: short stacking energy: -134.611
Base-Backbone interact. energy: -0.197
local terms energy: -137.264538
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -39.453
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -512.302744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.302744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.652702 (E_RNA)
where:
Base-Base interactions energy: -372.647
where: short stacking energy: -143.163
Base-Backbone interact. energy: -0.001
local terms energy: -140.004808
where:
bonds (distance) C4'-P energy: -24.345
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -23.668
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -420.156103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.156103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.190275 (E_RNA)
where:
Base-Base interactions energy: -308.194
where: short stacking energy: -110.302
Base-Backbone interact. energy: -0.008
local terms energy: -114.988509
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -20.609
flat angles P-C4'-P energy: -15.340
tors. eta vs tors. theta energy: -32.517
Dist. restrs. and SS energy: 3.034 (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: 1
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -386.650567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.650567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.590332 (E_RNA)
where:
Base-Base interactions energy: -286.193
where: short stacking energy: -106.776
Base-Backbone interact. energy: -0.355
local terms energy: -108.042386
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -20.844
flat angles C4'-P-C4' energy: -15.999
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -33.186
Dist. restrs. and SS energy: 7.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -404.819371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.819371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.279510 (E_RNA)
where:
Base-Base interactions energy: -297.759
where: short stacking energy: -103.022
Base-Backbone interact. energy: -0.213
local terms energy: -109.307372
where:
bonds (distance) C4'-P energy: -16.281
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -25.326
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -29.676
Dist. restrs. and SS energy: 2.460 (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: 3
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -279.885789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.885789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.575566 (E_RNA)
where:
Base-Base interactions energy: -201.407
where: short stacking energy: -71.501
Base-Backbone interact. energy: -0.106
local terms energy: -89.062715
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -13.371
flat angles C4'-P-C4' energy: -21.472
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -19.588
Dist. restrs. and SS energy: 10.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -534.718508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.718508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.875180 (E_RNA)
where:
Base-Base interactions energy: -376.839
where: short stacking energy: -139.964
Base-Backbone interact. energy: -0.006
local terms energy: -158.029805
where:
bonds (distance) C4'-P energy: -25.012
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -49.175
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: 275
Temperature: 0.964286
Total energy: -512.184660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.184660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.681844 (E_RNA)
where:
Base-Base interactions energy: -371.941
where: short stacking energy: -145.187
Base-Backbone interact. energy: -0.003
local terms energy: -140.738265
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -42.394
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -500.622262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.622262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.567622 (E_RNA)
where:
Base-Base interactions energy: -353.639
where: short stacking energy: -129.751
Base-Backbone interact. energy: -0.451
local terms energy: -147.477908
where:
bonds (distance) C4'-P energy: -25.219
bonds (distance) P-C4' energy: -24.926
flat angles C4'-P-C4' energy: -30.659
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -41.293
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: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -504.442692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.442692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.629636 (E_RNA)
where:
Base-Base interactions energy: -369.658
where: short stacking energy: -143.162
Base-Backbone interact. energy: -0.002
local terms energy: -135.969418
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -21.794
flat angles C4'-P-C4' energy: -26.247
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -44.009
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: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -425.171537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.171537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.741742 (E_RNA)
where:
Base-Base interactions energy: -300.029
where: short stacking energy: -108.650
Base-Backbone interact. energy: -0.065
local terms energy: -128.646870
where:
bonds (distance) C4'-P energy: -18.406
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -34.331
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -421.122250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.122250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.111299 (E_RNA)
where:
Base-Base interactions energy: -306.415
where: short stacking energy: -106.564
Base-Backbone interact. energy: 2.537
local terms energy: -119.233597
where:
bonds (distance) C4'-P energy: -17.671
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -24.250
flat angles P-C4'-P energy: -18.128
tors. eta vs tors. theta energy: -33.591
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -357.873169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.873169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.595141 (E_RNA)
where:
Base-Base interactions energy: -265.508
where: short stacking energy: -103.987
Base-Backbone interact. energy: 2.391
local terms energy: -98.477997
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -11.942
flat angles C4'-P-C4' energy: -20.244
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -28.828
Dist. restrs. and SS energy: 3.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -306.817580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.817580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.088750 (E_RNA)
where:
Base-Base interactions energy: -221.294
where: short stacking energy: -62.407
Base-Backbone interact. energy: 1.068
local terms energy: -89.862742
where:
bonds (distance) C4'-P energy: -16.308
bonds (distance) P-C4' energy: -20.691
flat angles C4'-P-C4' energy: -21.202
flat angles P-C4'-P energy: -14.311
tors. eta vs tors. theta energy: -17.351
Dist. restrs. and SS energy: 3.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -527.085773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.085773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.305663 (E_RNA)
where:
Base-Base interactions energy: -382.217
where: short stacking energy: -149.116
Base-Backbone interact. energy: -0.002
local terms energy: -145.086573
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -17.507
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -46.499
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -525.342395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.342395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.773868 (E_RNA)
where:
Base-Base interactions energy: -370.913
where: short stacking energy: -143.834
Base-Backbone interact. energy: -0.001
local terms energy: -155.469937
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -515.935454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.935454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.063424 (E_RNA)
where:
Base-Base interactions energy: -376.487
where: short stacking energy: -144.224
Base-Backbone interact. energy: -0.018
local terms energy: -139.558992
where:
bonds (distance) C4'-P energy: -19.576
bonds (distance) P-C4' energy: -22.877
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -47.756
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -495.762983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.762983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.191019 (E_RNA)
where:
Base-Base interactions energy: -353.151
where: short stacking energy: -125.704
Base-Backbone interact. energy: -0.298
local terms energy: -142.741937
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -22.923
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -42.658
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: 276
Temperature: 1.157143
Total energy: -410.417539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.417539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.748851 (E_RNA)
where:
Base-Base interactions energy: -318.045
where: short stacking energy: -113.424
Base-Backbone interact. energy: -1.203
local terms energy: -92.501093
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -7.814
flat angles C4'-P-C4' energy: -21.540
flat angles P-C4'-P energy: -8.752
tors. eta vs tors. theta energy: -33.640
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.221429
Total energy: -420.504872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.504872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.767839 (E_RNA)
where:
Base-Base interactions energy: -304.511
where: short stacking energy: -109.285
Base-Backbone interact. energy: 0.892
local terms energy: -122.148202
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -34.967
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -378.817274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.817274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.632075 (E_RNA)
where:
Base-Base interactions energy: -273.748
where: short stacking energy: -105.436
Base-Backbone interact. energy: -1.121
local terms energy: -111.762833
where:
bonds (distance) C4'-P energy: -17.015
bonds (distance) P-C4' energy: -20.728
flat angles C4'-P-C4' energy: -23.101
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -32.259
Dist. restrs. and SS energy: 7.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -288.389280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.389280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.426398 (E_RNA)
where:
Base-Base interactions energy: -193.471
where: short stacking energy: -69.469
Base-Backbone interact. energy: 1.037
local terms energy: -104.992317
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -19.725
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -18.792
Dist. restrs. and SS energy: 9.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -533.253860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.253860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.463079 (E_RNA)
where:
Base-Base interactions energy: -383.100
where: short stacking energy: -145.065
Base-Backbone interact. energy: -0.000
local terms energy: -150.362459
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -44.682
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -515.349907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.349907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.546044 (E_RNA)
where:
Base-Base interactions energy: -366.148
where: short stacking energy: -131.701
Base-Backbone interact. energy: -0.004
local terms energy: -150.394498
where:
bonds (distance) C4'-P energy: -29.764
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -45.960
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: 3, replica: 4
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -519.219145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.219145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.582521 (E_RNA)
where:
Base-Base interactions energy: -376.804
where: short stacking energy: -146.629
Base-Backbone interact. energy: -0.157
local terms energy: -143.899498
where:
bonds (distance) C4'-P energy: -22.566
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -17.186
tors. eta vs tors. theta energy: -48.454
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -486.465348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.465348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.574837 (E_RNA)
where:
Base-Base interactions energy: -345.692
where: short stacking energy: -121.571
Base-Backbone interact. energy: -0.151
local terms energy: -140.732288
where:
bonds (distance) C4'-P energy: -21.133
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -25.318
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -41.389
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: 5, replica: 6
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -435.311745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.311745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.022615 (E_RNA)
where:
Base-Base interactions energy: -306.421
where: short stacking energy: -107.434
Base-Backbone interact. energy: -0.195
local terms energy: -130.405912
where:
bonds (distance) C4'-P energy: -21.381
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -35.645
Dist. restrs. and SS energy: 1.711 (S_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: 277
Temperature: 1.221429
Total energy: -430.877431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.224670 (E_RNA)
where:
Base-Base interactions energy: -309.393
where: short stacking energy: -101.923
Base-Backbone interact. energy: 1.149
local terms energy: -126.980771
where:
bonds (distance) C4'-P energy: -23.848
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -27.991
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -35.654
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: 7, replica: 1
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -377.911181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.911181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.104773 (E_RNA)
where:
Base-Base interactions energy: -284.116
where: short stacking energy: -103.763
Base-Backbone interact. energy: -0.167
local terms energy: -102.822168
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -24.688
flat angles C4'-P-C4' energy: -17.738
flat angles P-C4'-P energy: -13.955
tors. eta vs tors. theta energy: -29.000
Dist. restrs. and SS energy: 9.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -266.007319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.007319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.435219 (E_RNA)
where:
Base-Base interactions energy: -202.535
where: short stacking energy: -73.545
Base-Backbone interact. energy: 0.461
local terms energy: -78.361243
where:
bonds (distance) C4'-P energy: -13.987
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -15.937
flat angles P-C4'-P energy: -10.829
tors. eta vs tors. theta energy: -16.722
Dist. restrs. and SS energy: 14.428 (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: 7
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -518.751806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.751806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.991580 (E_RNA)
where:
Base-Base interactions energy: -381.349
where: short stacking energy: -145.453
Base-Backbone interact. energy: -0.000
local terms energy: -137.642096
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -17.398
tors. eta vs tors. theta energy: -45.197
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: 2, replica: 5
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -530.328697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.328697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.449637 (E_RNA)
where:
Base-Base interactions energy: -381.374
where: short stacking energy: -147.133
Base-Backbone interact. energy: -0.043
local terms energy: -149.032590
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -25.262
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -46.502
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: 4
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -513.754759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.754759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.025218 (E_RNA)
where:
Base-Base interactions energy: -366.787
where: short stacking energy: -135.038
Base-Backbone interact. energy: -0.023
local terms energy: -147.215761
where:
bonds (distance) C4'-P energy: -23.774
bonds (distance) P-C4' energy: -23.379
flat angles C4'-P-C4' energy: -30.877
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -48.387
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -490.667079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.667079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.745478 (E_RNA)
where:
Base-Base interactions energy: -354.431
where: short stacking energy: -128.557
Base-Backbone interact. energy: -0.215
local terms energy: -136.099445
where:
bonds (distance) C4'-P energy: -25.513
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -40.151
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -448.629704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.629704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.887824 (E_RNA)
where:
Base-Base interactions energy: -323.645
where: short stacking energy: -114.652
Base-Backbone interact. energy: 0.772
local terms energy: -127.014649
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -32.245
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -417.637466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.637466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.575023 (E_RNA)
where:
Base-Base interactions energy: -297.805
where: short stacking energy: -107.690
Base-Backbone interact. energy: -0.667
local terms energy: -124.103684
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -23.509
flat angles C4'-P-C4' energy: -26.564
flat angles P-C4'-P energy: -17.465
tors. eta vs tors. theta energy: -35.907
Dist. restrs. and SS energy: 4.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -394.969902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.969902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.754473 (E_RNA)
where:
Base-Base interactions energy: -289.329
where: short stacking energy: -108.797
Base-Backbone interact. energy: 2.393
local terms energy: -117.818446
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -23.794
flat angles C4'-P-C4' energy: -24.419
flat angles P-C4'-P energy: -20.185
tors. eta vs tors. theta energy: -32.525
Dist. restrs. and SS energy: 9.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -304.444844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.444844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.440947 (E_RNA)
where:
Base-Base interactions energy: -218.055
where: short stacking energy: -82.249
Base-Backbone interact. energy: 1.648
local terms energy: -104.034366
where:
bonds (distance) C4'-P energy: -18.002
bonds (distance) P-C4' energy: -19.914
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -21.684
Dist. restrs. and SS energy: 15.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -518.653274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.004445 (E_RNA)
where:
Base-Base interactions energy: -367.527
where: short stacking energy: -134.938
Base-Backbone interact. energy: -0.001
local terms energy: -151.476330
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -27.572
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -46.250
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: 2, replica: 5
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -514.560211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.560211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.047736 (E_RNA)
where:
Base-Base interactions energy: -373.920
where: short stacking energy: -144.042
Base-Backbone interact. energy: -0.001
local terms energy: -141.127051
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -47.734
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -510.203725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.203725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.678014 (E_RNA)
where:
Base-Base interactions energy: -373.990
where: short stacking energy: -143.598
Base-Backbone interact. energy: -0.003
local terms energy: -136.685289
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -25.050
flat angles C4'-P-C4' energy: -24.129
flat angles P-C4'-P energy: -18.500
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -476.986105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.986105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.540799 (E_RNA)
where:
Base-Base interactions energy: -344.149
where: short stacking energy: -130.393
Base-Backbone interact. energy: -0.121
local terms energy: -133.270686
where:
bonds (distance) C4'-P energy: -25.488
bonds (distance) P-C4' energy: -21.942
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -42.228
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -419.671331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.671331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.606177 (E_RNA)
where:
Base-Base interactions energy: -309.879
where: short stacking energy: -105.088
Base-Backbone interact. energy: 1.613
local terms energy: -115.340404
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -18.391
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -33.358
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -413.093779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.093779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.980731 (E_RNA)
where:
Base-Base interactions energy: -304.871
where: short stacking energy: -107.848
Base-Backbone interact. energy: -0.098
local terms energy: -114.417211
where:
bonds (distance) C4'-P energy: -23.037
bonds (distance) P-C4' energy: -20.920
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -13.124
tors. eta vs tors. theta energy: -30.517
Dist. restrs. and SS energy: 4.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -398.150562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.150562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.467314 (E_RNA)
where:
Base-Base interactions energy: -293.517
where: short stacking energy: -120.602
Base-Backbone interact. energy: 5.105
local terms energy: -118.055734
where:
bonds (distance) C4'-P energy: -14.697
bonds (distance) P-C4' energy: -18.801
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -18.714
tors. eta vs tors. theta energy: -38.528
Dist. restrs. and SS energy: 8.317 (S_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: 279
Temperature: 1.350000
Total energy: -312.579729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.579729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.131673 (E_RNA)
where:
Base-Base interactions energy: -239.683
where: short stacking energy: -76.627
Base-Backbone interact. energy: -1.308
local terms energy: -82.140620
where:
bonds (distance) C4'-P energy: -10.782
bonds (distance) P-C4' energy: -19.282
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -10.763
tors. eta vs tors. theta energy: -25.229
Dist. restrs. and SS energy: 10.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -530.228265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.228265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.794171 (E_RNA)
where:
Base-Base interactions energy: -377.551
where: short stacking energy: -144.187
Base-Backbone interact. energy: -0.001
local terms energy: -153.241746
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -26.400
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -46.447
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: 7
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -516.444151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.444151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.555267 (E_RNA)
where:
Base-Base interactions energy: -372.950
where: short stacking energy: -143.182
Base-Backbone interact. energy: -0.001
local terms energy: -143.603750
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -22.664
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -46.422
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: 280
Temperature: 1.028571
Total energy: -504.990939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.990939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.192004 (E_RNA)
where:
Base-Base interactions energy: -372.340
where: short stacking energy: -141.784
Base-Backbone interact. energy: -0.009
local terms energy: -132.842686
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -46.101
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: 4, replica: 2
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -491.287768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.287768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.239463 (E_RNA)
where:
Base-Base interactions energy: -358.419
where: short stacking energy: -131.076
Base-Backbone interact. energy: -0.091
local terms energy: -135.811487
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -21.379
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -41.886
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -409.978177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.053760 (E_RNA)
where:
Base-Base interactions energy: -289.021
where: short stacking energy: -110.724
Base-Backbone interact. energy: -0.490
local terms energy: -127.542687
where:
bonds (distance) C4'-P energy: -26.035
bonds (distance) P-C4' energy: -22.053
flat angles C4'-P-C4' energy: -27.485
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -36.085
Dist. restrs. and SS energy: 7.076 (S_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: 280
Temperature: 1.221429
Total energy: -423.571290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.571290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.042620 (E_RNA)
where:
Base-Base interactions energy: -310.303
where: short stacking energy: -112.324
Base-Backbone interact. energy: 2.411
local terms energy: -118.150032
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -21.956
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -15.348
tors. eta vs tors. theta energy: -31.621
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -396.452735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.452735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.776217 (E_RNA)
where:
Base-Base interactions energy: -286.317
where: short stacking energy: -107.260
Base-Backbone interact. energy: -0.112
local terms energy: -116.347413
where:
bonds (distance) C4'-P energy: -15.374
bonds (distance) P-C4' energy: -25.099
flat angles C4'-P-C4' energy: -26.384
flat angles P-C4'-P energy: -12.798
tors. eta vs tors. theta energy: -36.692
Dist. restrs. and SS energy: 6.323 (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: 280
Temperature: 1.350000
Total energy: -312.887820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.887820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.307693 (E_RNA)
where:
Base-Base interactions energy: -217.891
where: short stacking energy: -75.435
Base-Backbone interact. energy: -0.052
local terms energy: -104.139420
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -21.208
flat angles C4'-P-C4' energy: -17.815
flat angles P-C4'-P energy: -16.464
tors. eta vs tors. theta energy: -21.678
Dist. restrs. and SS energy: 7.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -529.454695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.454695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.648645 (E_RNA)
where:
Base-Base interactions energy: -381.376
where: short stacking energy: -145.301
Base-Backbone interact. energy: -0.280
local terms energy: -147.992693
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -46.128
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: 7
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -521.995000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.995000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.444984 (E_RNA)
where:
Base-Base interactions energy: -392.477
where: short stacking energy: -146.061
Base-Backbone interact. energy: -0.005
local terms energy: -129.963227
where:
bonds (distance) C4'-P energy: -16.448
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -25.105
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -46.470
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: 4
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -518.178440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.178440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.382060 (E_RNA)
where:
Base-Base interactions energy: -377.773
where: short stacking energy: -139.466
Base-Backbone interact. energy: -0.575
local terms energy: -140.034663
where:
bonds (distance) C4'-P energy: -12.426
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -46.600
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: 2
=====================================
Write number: 281
Temperature: 1.092857
Total energy: -487.233067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.233067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.568552 (E_RNA)
where:
Base-Base interactions energy: -357.685
where: short stacking energy: -127.834
Base-Backbone interact. energy: -0.110
local terms energy: -131.544206
where:
bonds (distance) C4'-P energy: -21.161
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -38.400
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -423.209907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.209907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.755489 (E_RNA)
where:
Base-Base interactions energy: -301.010
where: short stacking energy: -111.677
Base-Backbone interact. energy: 0.534
local terms energy: -126.279531
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -28.461
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -36.731
Dist. restrs. and SS energy: 3.546 (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: 1
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -415.579136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.579136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.239754 (E_RNA)
where:
Base-Base interactions energy: -306.309
where: short stacking energy: -114.565
Base-Backbone interact. energy: -0.010
local terms energy: -113.921430
where:
bonds (distance) C4'-P energy: -31.830
bonds (distance) P-C4' energy: -12.120
flat angles C4'-P-C4' energy: -25.994
flat angles P-C4'-P energy: -12.144
tors. eta vs tors. theta energy: -31.834
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -394.558895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.558895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.483713 (E_RNA)
where:
Base-Base interactions energy: -298.942
where: short stacking energy: -114.512
Base-Backbone interact. energy: -0.554
local terms energy: -100.987999
where:
bonds (distance) C4'-P energy: -15.739
bonds (distance) P-C4' energy: -13.977
flat angles C4'-P-C4' energy: -24.916
flat angles P-C4'-P energy: -16.382
tors. eta vs tors. theta energy: -29.975
Dist. restrs. and SS energy: 5.925 (S_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: 281
Temperature: 1.350000
Total energy: -298.908539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.908539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.275883 (E_RNA)
where:
Base-Base interactions energy: -225.337
where: short stacking energy: -85.547
Base-Backbone interact. energy: -0.953
local terms energy: -82.296197
where:
bonds (distance) C4'-P energy: -18.194
bonds (distance) P-C4' energy: -21.009
flat angles C4'-P-C4' energy: -12.985
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -18.750
Dist. restrs. and SS energy: 9.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -529.125922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.125922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.445324 (E_RNA)
where:
Base-Base interactions energy: -392.701
where: short stacking energy: -150.513
Base-Backbone interact. energy: -0.001
local terms energy: -136.742493
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -15.909
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -47.931
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -522.781201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.781201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.164398 (E_RNA)
where:
Base-Base interactions energy: -368.984
where: short stacking energy: -138.777
Base-Backbone interact. energy: -0.002
local terms energy: -154.178912
where:
bonds (distance) C4'-P energy: -28.050
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -47.822
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -514.472939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.472939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.912796 (E_RNA)
where:
Base-Base interactions energy: -367.593
where: short stacking energy: -137.371
Base-Backbone interact. energy: -0.003
local terms energy: -147.749340
where:
bonds (distance) C4'-P energy: -18.132
bonds (distance) P-C4' energy: -29.640
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -47.902
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -484.131727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.131727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.221962 (E_RNA)
where:
Base-Base interactions energy: -346.203
where: short stacking energy: -126.729
Base-Backbone interact. energy: -0.069
local terms energy: -140.129152
where:
bonds (distance) C4'-P energy: -25.168
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -25.403
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -42.367
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -435.794858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.794858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.647395 (E_RNA)
where:
Base-Base interactions energy: -318.064
where: short stacking energy: -119.423
Base-Backbone interact. energy: -0.830
local terms energy: -121.753944
where:
bonds (distance) C4'-P energy: -18.774
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -16.491
tors. eta vs tors. theta energy: -37.039
Dist. restrs. and SS energy: 4.853 (S_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: 282
Temperature: 1.221429
Total energy: -407.478960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.478960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.773517 (E_RNA)
where:
Base-Base interactions energy: -293.167
where: short stacking energy: -114.149
Base-Backbone interact. energy: -1.626
local terms energy: -120.011986
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -21.323
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -15.899
tors. eta vs tors. theta energy: -31.148
Dist. restrs. and SS energy: 7.295 (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: 282
Temperature: 1.285714
Total energy: -380.884473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.884473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.784033 (E_RNA)
where:
Base-Base interactions energy: -284.614
where: short stacking energy: -96.953
Base-Backbone interact. energy: 1.062
local terms energy: -103.232122
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -22.252
flat angles P-C4'-P energy: -6.929
tors. eta vs tors. theta energy: -30.958
Dist. restrs. and SS energy: 5.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -309.454500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.454500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.421487 (E_RNA)
where:
Base-Base interactions energy: -217.337
where: short stacking energy: -80.821
Base-Backbone interact. energy: 0.018
local terms energy: -106.543091
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -22.531
Dist. restrs. and SS energy: 13.967 (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: 5
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -523.582946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.582946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.863155 (E_RNA)
where:
Base-Base interactions energy: -376.943
where: short stacking energy: -149.542
Base-Backbone interact. energy: -0.283
local terms energy: -146.637339
where:
bonds (distance) C4'-P energy: -20.210
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -31.477
flat angles P-C4'-P energy: -22.078
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -525.411008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.411008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.555694 (E_RNA)
where:
Base-Base interactions energy: -374.192
where: short stacking energy: -137.962
Base-Backbone interact. energy: -0.003
local terms energy: -151.360363
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -47.310
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -511.832031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.832031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.283411 (E_RNA)
where:
Base-Base interactions energy: -367.932
where: short stacking energy: -143.386
Base-Backbone interact. energy: -0.029
local terms energy: -144.322877
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -22.948
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -45.193
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -475.260737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.260737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.733610 (E_RNA)
where:
Base-Base interactions energy: -344.335
where: short stacking energy: -127.863
Base-Backbone interact. energy: -0.429
local terms energy: -131.977359
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -25.356
flat angles C4'-P-C4' energy: -25.690
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -41.949
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 283
Temperature: 1.157143
Total energy: -439.304995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.304995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.347948 (E_RNA)
where:
Base-Base interactions energy: -330.315
where: short stacking energy: -119.144
Base-Backbone interact. energy: 5.026
local terms energy: -118.058630
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -9.776
flat angles C4'-P-C4' energy: -27.233
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -35.276
Dist. restrs. and SS energy: 4.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -407.033152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.033152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.188910 (E_RNA)
where:
Base-Base interactions energy: -292.551
where: short stacking energy: -106.585
Base-Backbone interact. energy: -0.228
local terms energy: -123.162826
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -29.651
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -32.081
Dist. restrs. and SS energy: 6.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -370.855237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.855237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.893881 (E_RNA)
where:
Base-Base interactions energy: -267.781
where: short stacking energy: -96.204
Base-Backbone interact. energy: 0.387
local terms energy: -107.499390
where:
bonds (distance) C4'-P energy: -19.636
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -10.222
tors. eta vs tors. theta energy: -24.779
Dist. restrs. and SS energy: 4.039 (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: 3
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -260.761834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.761834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.487551 (E_RNA)
where:
Base-Base interactions energy: -190.687
where: short stacking energy: -68.319
Base-Backbone interact. energy: -0.835
local terms energy: -85.983634
where:
bonds (distance) C4'-P energy: -15.245
bonds (distance) P-C4' energy: -18.959
flat angles C4'-P-C4' energy: -16.777
flat angles P-C4'-P energy: -12.540
tors. eta vs tors. theta energy: -22.463
Dist. restrs. and SS energy: 16.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -528.793785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.139123 (E_RNA)
where:
Base-Base interactions energy: -382.435
where: short stacking energy: -148.616
Base-Backbone interact. energy: -0.003
local terms energy: -146.701369
where:
bonds (distance) C4'-P energy: -23.716
bonds (distance) P-C4' energy: -19.490
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -48.413
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -531.887856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.887856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.197395 (E_RNA)
where:
Base-Base interactions energy: -379.878
where: short stacking energy: -145.054
Base-Backbone interact. energy: -0.003
local terms energy: -152.316090
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -513.475804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.475804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.063374 (E_RNA)
where:
Base-Base interactions energy: -369.784
where: short stacking energy: -135.999
Base-Backbone interact. energy: -0.188
local terms energy: -144.091591
where:
bonds (distance) C4'-P energy: -29.496
bonds (distance) P-C4' energy: -21.185
flat angles C4'-P-C4' energy: -25.474
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -480.256363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.256363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.648418 (E_RNA)
where:
Base-Base interactions energy: -355.195
where: short stacking energy: -130.873
Base-Backbone interact. energy: -0.027
local terms energy: -126.446718
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -37.836
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -441.483257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.483257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.805972 (E_RNA)
where:
Base-Base interactions energy: -312.505
where: short stacking energy: -105.730
Base-Backbone interact. energy: -0.608
local terms energy: -133.692591
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -15.655
tors. eta vs tors. theta energy: -35.106
Dist. restrs. and SS energy: 5.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 284
Temperature: 1.221429
Total energy: -410.206947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.206947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.433597 (E_RNA)
where:
Base-Base interactions energy: -295.641
where: short stacking energy: -105.622
Base-Backbone interact. energy: -0.328
local terms energy: -126.464230
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -22.299
flat angles P-C4'-P energy: -16.443
tors. eta vs tors. theta energy: -34.630
Dist. restrs. and SS energy: 12.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -367.529320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.529320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.298570 (E_RNA)
where:
Base-Base interactions energy: -263.286
where: short stacking energy: -108.317
Base-Backbone interact. energy: 1.229
local terms energy: -110.241647
where:
bonds (distance) C4'-P energy: -22.353
bonds (distance) P-C4' energy: -18.836
flat angles C4'-P-C4' energy: -20.110
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -27.917
Dist. restrs. and SS energy: 4.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -280.666626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.666626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.106052 (E_RNA)
where:
Base-Base interactions energy: -209.990
where: short stacking energy: -66.885
Base-Backbone interact. energy: 2.625
local terms energy: -91.741192
where:
bonds (distance) C4'-P energy: -16.064
bonds (distance) P-C4' energy: -21.036
flat angles C4'-P-C4' energy: -22.075
flat angles P-C4'-P energy: -13.703
tors. eta vs tors. theta energy: -18.863
Dist. restrs. and SS energy: 18.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -532.427493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.427493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.643130 (E_RNA)
where:
Base-Base interactions energy: -383.050
where: short stacking energy: -148.083
Base-Backbone interact. energy: -0.009
local terms energy: -149.584580
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -48.877
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -530.091016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.091016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.465865 (E_RNA)
where:
Base-Base interactions energy: -379.145
where: short stacking energy: -146.995
Base-Backbone interact. energy: -0.002
local terms energy: -151.318976
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -21.502
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -47.204
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -519.143835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.143835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.931195 (E_RNA)
where:
Base-Base interactions energy: -367.432
where: short stacking energy: -145.540
Base-Backbone interact. energy: -0.158
local terms energy: -152.341552
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -470.504833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.504833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.158886 (E_RNA)
where:
Base-Base interactions energy: -340.008
where: short stacking energy: -125.788
Base-Backbone interact. energy: -0.042
local terms energy: -132.190097
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -40.338
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -430.597835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.597835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.462434 (E_RNA)
where:
Base-Base interactions energy: -311.042
where: short stacking energy: -107.987
Base-Backbone interact. energy: -0.465
local terms energy: -120.956201
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -18.951
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -32.394
Dist. restrs. and SS energy: 1.865 (S_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: 285
Temperature: 1.221429
Total energy: -413.807133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.807133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.025104 (E_RNA)
where:
Base-Base interactions energy: -310.971
where: short stacking energy: -114.503
Base-Backbone interact. energy: -0.307
local terms energy: -107.746861
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -24.718
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -30.673
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: 6
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -379.193562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.193562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.505482 (E_RNA)
where:
Base-Base interactions energy: -274.791
where: short stacking energy: -99.971
Base-Backbone interact. energy: 0.247
local terms energy: -114.961670
where:
bonds (distance) C4'-P energy: -21.071
bonds (distance) P-C4' energy: -25.537
flat angles C4'-P-C4' energy: -26.669
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -25.916
Dist. restrs. and SS energy: 10.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -292.843133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.843133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.599950 (E_RNA)
where:
Base-Base interactions energy: -221.176
where: short stacking energy: -80.597
Base-Backbone interact. energy: -1.745
local terms energy: -82.380033
where:
bonds (distance) C4'-P energy: -12.669
bonds (distance) P-C4' energy: -20.358
flat angles C4'-P-C4' energy: -20.984
flat angles P-C4'-P energy: -8.005
tors. eta vs tors. theta energy: -20.364
Dist. restrs. and SS energy: 11.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -530.317049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.317049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.960440 (E_RNA)
where:
Base-Base interactions energy: -379.350
where: short stacking energy: -145.795
Base-Backbone interact. energy: -0.002
local terms energy: -151.608309
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -47.157
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -522.853475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.853475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.249781 (E_RNA)
where:
Base-Base interactions energy: -371.058
where: short stacking energy: -141.667
Base-Backbone interact. energy: -0.001
local terms energy: -152.191391
where:
bonds (distance) C4'-P energy: -29.197
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -48.421
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -525.316773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.316773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.686559 (E_RNA)
where:
Base-Base interactions energy: -375.342
where: short stacking energy: -149.971
Base-Backbone interact. energy: -0.006
local terms energy: -150.338106
where:
bonds (distance) C4'-P energy: -20.607
bonds (distance) P-C4' energy: -24.761
flat angles C4'-P-C4' energy: -31.379
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -48.810
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -477.972700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.972700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.363635 (E_RNA)
where:
Base-Base interactions energy: -350.216
where: short stacking energy: -126.281
Base-Backbone interact. energy: -0.079
local terms energy: -128.555178
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -17.557
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -42.281
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -422.268692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.268692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.377813 (E_RNA)
where:
Base-Base interactions energy: -298.479
where: short stacking energy: -107.292
Base-Backbone interact. energy: 0.303
local terms energy: -135.201111
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -14.835
tors. eta vs tors. theta energy: -33.137
Dist. restrs. and SS energy: 11.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -416.493394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.493394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.973413 (E_RNA)
where:
Base-Base interactions energy: -314.932
where: short stacking energy: -116.743
Base-Backbone interact. energy: -0.055
local terms energy: -103.985730
where:
bonds (distance) C4'-P energy: -16.576
bonds (distance) P-C4' energy: -21.466
flat angles C4'-P-C4' energy: -18.975
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -32.551
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.285714
Total energy: -388.896317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.896317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.128984 (E_RNA)
where:
Base-Base interactions energy: -282.617
where: short stacking energy: -100.233
Base-Backbone interact. energy: -0.534
local terms energy: -107.978041
where:
bonds (distance) C4'-P energy: -14.275
bonds (distance) P-C4' energy: -20.461
flat angles C4'-P-C4' energy: -22.935
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -31.615
Dist. restrs. and SS energy: 2.233 (S_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: 286
Temperature: 1.350000
Total energy: -303.541610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.541610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.251665 (E_RNA)
where:
Base-Base interactions energy: -221.368
where: short stacking energy: -91.695
Base-Backbone interact. energy: 3.449
local terms energy: -97.332601
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -17.278
flat angles P-C4'-P energy: -13.722
tors. eta vs tors. theta energy: -25.458
Dist. restrs. and SS energy: 11.710 (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: 7
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -532.416635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.416635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.806610 (E_RNA)
where:
Base-Base interactions energy: -377.318
where: short stacking energy: -144.912
Base-Backbone interact. energy: -0.002
local terms energy: -155.486356
where:
bonds (distance) C4'-P energy: -28.087
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -45.909
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -530.208178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.208178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.504677 (E_RNA)
where:
Base-Base interactions energy: -375.715
where: short stacking energy: -141.875
Base-Backbone interact. energy: -0.122
local terms energy: -154.667106
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -47.550
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -522.332257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.332257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.406205 (E_RNA)
where:
Base-Base interactions energy: -370.563
where: short stacking energy: -140.211
Base-Backbone interact. energy: -0.000
local terms energy: -151.843244
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -20.973
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -47.331
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -483.123716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.123716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.360133 (E_RNA)
where:
Base-Base interactions energy: -361.499
where: short stacking energy: -128.983
Base-Backbone interact. energy: -0.060
local terms energy: -122.197315
where:
bonds (distance) C4'-P energy: -13.498
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -22.784
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -41.912
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 287
Temperature: 1.157143
Total energy: -410.215010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.215010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.966899 (E_RNA)
where:
Base-Base interactions energy: -297.714
where: short stacking energy: -106.093
Base-Backbone interact. energy: -0.285
local terms energy: -117.968760
where:
bonds (distance) C4'-P energy: -25.579
bonds (distance) P-C4' energy: -20.030
flat angles C4'-P-C4' energy: -24.815
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -34.791
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -412.257399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.257399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.192872 (E_RNA)
where:
Base-Base interactions energy: -303.293
where: short stacking energy: -106.974
Base-Backbone interact. energy: -0.940
local terms energy: -108.960061
where:
bonds (distance) C4'-P energy: -7.228
bonds (distance) P-C4' energy: -24.030
flat angles C4'-P-C4' energy: -23.604
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -34.050
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: 7, replica: 1
=====================================
Write number: 287
Temperature: 1.285714
Total energy: -426.470512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.470512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.293322 (E_RNA)
where:
Base-Base interactions energy: -308.939
where: short stacking energy: -116.996
Base-Backbone interact. energy: 0.325
local terms energy: -119.678778
where:
bonds (distance) C4'-P energy: -21.737
bonds (distance) P-C4' energy: -18.715
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -15.442
tors. eta vs tors. theta energy: -34.120
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -320.345494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.345494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.784603 (E_RNA)
where:
Base-Base interactions energy: -237.594
where: short stacking energy: -89.444
Base-Backbone interact. energy: -0.406
local terms energy: -91.784365
where:
bonds (distance) C4'-P energy: -13.804
bonds (distance) P-C4' energy: -21.438
flat angles C4'-P-C4' energy: -18.689
flat angles P-C4'-P energy: -15.387
tors. eta vs tors. theta energy: -22.466
Dist. restrs. and SS energy: 9.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -545.849543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.151700 (E_RNA)
where:
Base-Base interactions energy: -389.243
where: short stacking energy: -152.954
Base-Backbone interact. energy: -0.000
local terms energy: -156.908215
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -24.853
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -517.569884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.569884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.194235 (E_RNA)
where:
Base-Base interactions energy: -369.735
where: short stacking energy: -143.797
Base-Backbone interact. energy: -0.157
local terms energy: -148.302080
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -17.153
tors. eta vs tors. theta energy: -49.403
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: 3, replica: 5
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -525.206641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.206641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.265564 (E_RNA)
where:
Base-Base interactions energy: -380.614
where: short stacking energy: -145.145
Base-Backbone interact. energy: -0.003
local terms energy: -144.649092
where:
bonds (distance) C4'-P energy: -21.899
bonds (distance) P-C4' energy: -27.531
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -21.082
tors. eta vs tors. theta energy: -46.891
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -491.042412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.042412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.815993 (E_RNA)
where:
Base-Base interactions energy: -356.018
where: short stacking energy: -131.015
Base-Backbone interact. energy: -0.134
local terms energy: -135.892695
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -13.990
tors. eta vs tors. theta energy: -44.196
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.157143
Total energy: -420.083390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.083390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.817912 (E_RNA)
where:
Base-Base interactions energy: -294.989
where: short stacking energy: -100.209
Base-Backbone interact. energy: 0.945
local terms energy: -127.773890
where:
bonds (distance) C4'-P energy: -21.153
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -20.989
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -34.022
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -418.754111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.754111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.548523 (E_RNA)
where:
Base-Base interactions energy: -312.604
where: short stacking energy: -111.350
Base-Backbone interact. energy: 0.672
local terms energy: -114.616052
where:
bonds (distance) C4'-P energy: -19.797
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -23.846
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -30.709
Dist. restrs. and SS energy: 7.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 288
Temperature: 1.285714
Total energy: -410.097224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.097224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.993994 (E_RNA)
where:
Base-Base interactions energy: -300.146
where: short stacking energy: -111.613
Base-Backbone interact. energy: -0.184
local terms energy: -111.664810
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -14.679
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -34.539
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -350.044876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.044876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.538525 (E_RNA)
where:
Base-Base interactions energy: -260.205
where: short stacking energy: -88.423
Base-Backbone interact. energy: 0.391
local terms energy: -94.724332
where:
bonds (distance) C4'-P energy: -11.383
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -15.461
flat angles P-C4'-P energy: -16.439
tors. eta vs tors. theta energy: -27.503
Dist. restrs. and SS energy: 4.494 (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: 4
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -533.756562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.756562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.974753 (E_RNA)
where:
Base-Base interactions energy: -379.161
where: short stacking energy: -145.990
Base-Backbone interact. energy: -0.005
local terms energy: -154.809008
where:
bonds (distance) C4'-P energy: -26.594
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -48.937
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: 5
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -520.711014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.711014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.071161 (E_RNA)
where:
Base-Base interactions energy: -374.743
where: short stacking energy: -143.634
Base-Backbone interact. energy: -0.009
local terms energy: -146.318620
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -46.385
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: 7
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -518.256950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.256950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.887808 (E_RNA)
where:
Base-Base interactions energy: -370.864
where: short stacking energy: -142.454
Base-Backbone interact. energy: -0.035
local terms energy: -147.988621
where:
bonds (distance) C4'-P energy: -27.480
bonds (distance) P-C4' energy: -27.435
flat angles C4'-P-C4' energy: -25.814
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -47.404
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -498.998700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.998700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.079788 (E_RNA)
where:
Base-Base interactions energy: -364.182
where: short stacking energy: -131.815
Base-Backbone interact. energy: -0.053
local terms energy: -134.844788
where:
bonds (distance) C4'-P energy: -19.806
bonds (distance) P-C4' energy: -25.970
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -44.344
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.157143
Total energy: -434.574446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.574446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.764012 (E_RNA)
where:
Base-Base interactions energy: -310.905
where: short stacking energy: -114.807
Base-Backbone interact. energy: -0.242
local terms energy: -128.617476
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -27.287
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -34.722
Dist. restrs. and SS energy: 5.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -371.606963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.606963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.417163 (E_RNA)
where:
Base-Base interactions energy: -277.770
where: short stacking energy: -100.963
Base-Backbone interact. energy: -0.442
local terms energy: -99.204988
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -16.147
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -28.021
Dist. restrs. and SS energy: 5.810 (S_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: 289
Temperature: 1.285714
Total energy: -406.532242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.532242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.481214 (E_RNA)
where:
Base-Base interactions energy: -301.926
where: short stacking energy: -113.203
Base-Backbone interact. energy: 0.167
local terms energy: -109.721672
where:
bonds (distance) C4'-P energy: -21.783
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -21.036
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -33.760
Dist. restrs. and SS energy: 4.949 (S_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: 289
Temperature: 1.350000
Total energy: -324.272031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.272031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.002326 (E_RNA)
where:
Base-Base interactions energy: -234.976
where: short stacking energy: -78.212
Base-Backbone interact. energy: -0.788
local terms energy: -94.238354
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -25.841
flat angles C4'-P-C4' energy: -12.808
flat angles P-C4'-P energy: -11.297
tors. eta vs tors. theta energy: -25.739
Dist. restrs. and SS energy: 5.730 (S_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: 290
Temperature: 0.900000
Total energy: -536.237309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.237309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.535215 (E_RNA)
where:
Base-Base interactions energy: -383.029
where: short stacking energy: -148.969
Base-Backbone interact. energy: -0.001
local terms energy: -153.504909
where:
bonds (distance) C4'-P energy: -19.963
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -48.314
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: 4
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -523.426407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.426407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.913972 (E_RNA)
where:
Base-Base interactions energy: -381.128
where: short stacking energy: -142.642
Base-Backbone interact. energy: -0.003
local terms energy: -142.782837
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -23.601
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -47.376
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -501.871216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.871216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.116083 (E_RNA)
where:
Base-Base interactions energy: -361.073
where: short stacking energy: -130.794
Base-Backbone interact. energy: -0.275
local terms energy: -141.111900
where:
bonds (distance) C4'-P energy: -20.810
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -43.511
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -488.603469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.603469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.328633 (E_RNA)
where:
Base-Base interactions energy: -361.648
where: short stacking energy: -137.935
Base-Backbone interact. energy: -0.014
local terms energy: -127.666632
where:
bonds (distance) C4'-P energy: -13.086
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -21.785
flat angles P-C4'-P energy: -20.162
tors. eta vs tors. theta energy: -44.977
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -407.896744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.896744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.098458 (E_RNA)
where:
Base-Base interactions energy: -301.454
where: short stacking energy: -109.041
Base-Backbone interact. energy: 2.599
local terms energy: -111.243084
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -29.606
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -423.436646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.436646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.436559 (E_RNA)
where:
Base-Base interactions energy: -307.452
where: short stacking energy: -115.668
Base-Backbone interact. energy: 0.476
local terms energy: -121.461139
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -28.157
flat angles C4'-P-C4' energy: -21.191
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -31.927
Dist. restrs. and SS energy: 5.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -398.505329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.505329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.513302 (E_RNA)
where:
Base-Base interactions energy: -292.226
where: short stacking energy: -105.992
Base-Backbone interact. energy: -0.297
local terms energy: -112.990446
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -21.154
flat angles C4'-P-C4' energy: -22.157
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: -34.127
Dist. restrs. and SS energy: 7.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -320.608114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.608114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.326871 (E_RNA)
where:
Base-Base interactions energy: -237.487
where: short stacking energy: -96.347
Base-Backbone interact. energy: -0.670
local terms energy: -97.169986
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -16.108
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -24.787
Dist. restrs. and SS energy: 14.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -544.403892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.403892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.434979 (E_RNA)
where:
Base-Base interactions energy: -388.820
where: short stacking energy: -150.932
Base-Backbone interact. energy: -0.008
local terms energy: -155.607010
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -47.272
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -518.404650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.404650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.410039 (E_RNA)
where:
Base-Base interactions energy: -364.880
where: short stacking energy: -139.038
Base-Backbone interact. energy: -0.000
local terms energy: -154.529511
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -26.816
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -46.184
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 291
Temperature: 1.028571
Total energy: -488.335130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.335130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.029735 (E_RNA)
where:
Base-Base interactions energy: -349.732
where: short stacking energy: -128.215
Base-Backbone interact. energy: -0.154
local terms energy: -142.701861
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -40.465
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 291
Temperature: 1.092857
Total energy: -504.408215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.265270 (E_RNA)
where:
Base-Base interactions energy: -362.219
where: short stacking energy: -141.137
Base-Backbone interact. energy: -0.002
local terms energy: -143.043678
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -17.887
tors. eta vs tors. theta energy: -48.263
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: 5, replica: 1
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -425.223861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.223861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.727938 (E_RNA)
where:
Base-Base interactions energy: -305.120
where: short stacking energy: -113.824
Base-Backbone interact. energy: 0.051
local terms energy: -123.658816
where:
bonds (distance) C4'-P energy: -23.624
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -25.837
flat angles P-C4'-P energy: -13.192
tors. eta vs tors. theta energy: -32.399
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -426.446304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.446304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.277028 (E_RNA)
where:
Base-Base interactions energy: -318.584
where: short stacking energy: -119.054
Base-Backbone interact. energy: -0.051
local terms energy: -114.641391
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -23.464
flat angles P-C4'-P energy: -16.854
tors. eta vs tors. theta energy: -35.315
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -386.070770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.070770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.721207 (E_RNA)
where:
Base-Base interactions energy: -288.302
where: short stacking energy: -106.570
Base-Backbone interact. energy: -0.541
local terms energy: -109.877589
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -26.278
flat angles P-C4'-P energy: -12.669
tors. eta vs tors. theta energy: -36.428
Dist. restrs. and SS energy: 12.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -289.489490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.489490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.711707 (E_RNA)
where:
Base-Base interactions energy: -186.663
where: short stacking energy: -64.320
Base-Backbone interact. energy: -1.102
local terms energy: -110.946678
where:
bonds (distance) C4'-P energy: -14.309
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -24.798
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -21.325
Dist. restrs. and SS energy: 9.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -531.813185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.813185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.289889 (E_RNA)
where:
Base-Base interactions energy: -378.626
where: short stacking energy: -148.383
Base-Backbone interact. energy: -0.010
local terms energy: -153.654764
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -24.594
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -47.304
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: 2, replica: 4
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -522.860627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.860627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.467736 (E_RNA)
where:
Base-Base interactions energy: -374.559
where: short stacking energy: -146.282
Base-Backbone interact. energy: -0.002
local terms energy: -151.907007
where:
bonds (distance) C4'-P energy: -28.576
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -44.878
Dist. restrs. and SS energy: 3.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -477.588159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.588159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.040184 (E_RNA)
where:
Base-Base interactions energy: -351.083
where: short stacking energy: -127.229
Base-Backbone interact. energy: -0.035
local terms energy: -127.830469
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -20.114
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -44.926
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -494.285528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.285528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.864931 (E_RNA)
where:
Base-Base interactions energy: -353.339
where: short stacking energy: -131.911
Base-Backbone interact. energy: -0.030
local terms energy: -141.495147
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -24.205
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -44.911
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: 5, replica: 6
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -415.772580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.772580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.460018 (E_RNA)
where:
Base-Base interactions energy: -296.952
where: short stacking energy: -99.148
Base-Backbone interact. energy: 1.517
local terms energy: -123.024822
where:
bonds (distance) C4'-P energy: -22.237
bonds (distance) P-C4' energy: -23.158
flat angles C4'-P-C4' energy: -25.064
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -32.607
Dist. restrs. and SS energy: 2.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -416.938412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.938412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.313766 (E_RNA)
where:
Base-Base interactions energy: -314.326
where: short stacking energy: -112.367
Base-Backbone interact. energy: -0.912
local terms energy: -106.075615
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -21.398
flat angles P-C4'-P energy: -13.339
tors. eta vs tors. theta energy: -28.490
Dist. restrs. and SS energy: 4.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -372.470753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.470753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.593918 (E_RNA)
where:
Base-Base interactions energy: -266.506
where: short stacking energy: -94.424
Base-Backbone interact. energy: 1.005
local terms energy: -117.092064
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -22.108
flat angles P-C4'-P energy: -11.588
tors. eta vs tors. theta energy: -32.081
Dist. restrs. and SS energy: 10.123 (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: 3
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -277.105321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.105321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.876986 (E_RNA)
where:
Base-Base interactions energy: -182.744
where: short stacking energy: -63.563
Base-Backbone interact. energy: -0.330
local terms energy: -108.802998
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -22.923
Dist. restrs. and SS energy: 14.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -532.591750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.591750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.248197 (E_RNA)
where:
Base-Base interactions energy: -388.822
where: short stacking energy: -149.848
Base-Backbone interact. energy: -0.002
local terms energy: -144.424935
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -18.658
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -517.892560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.892560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.527910 (E_RNA)
where:
Base-Base interactions energy: -372.740
where: short stacking energy: -141.629
Base-Backbone interact. energy: -0.017
local terms energy: -146.005872
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -48.336
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -497.941358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.941358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.371871 (E_RNA)
where:
Base-Base interactions energy: -355.665
where: short stacking energy: -130.301
Base-Backbone interact. energy: -0.002
local terms energy: -143.930439
where:
bonds (distance) C4'-P energy: -24.189
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -24.749
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -45.122
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -498.754237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.754237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.284181 (E_RNA)
where:
Base-Base interactions energy: -357.496
where: short stacking energy: -130.599
Base-Backbone interact. energy: -0.264
local terms energy: -141.524401
where:
bonds (distance) C4'-P energy: -20.261
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -25.078
flat angles P-C4'-P energy: -24.142
tors. eta vs tors. theta energy: -43.088
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -425.996930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.996930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.829942 (E_RNA)
where:
Base-Base interactions energy: -306.090
where: short stacking energy: -111.458
Base-Backbone interact. energy: -0.598
local terms energy: -124.141902
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -25.368
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -30.240
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: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -391.061894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.061894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.803545 (E_RNA)
where:
Base-Base interactions energy: -292.990
where: short stacking energy: -101.137
Base-Backbone interact. energy: 0.856
local terms energy: -108.669973
where:
bonds (distance) C4'-P energy: -17.341
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -22.963
flat angles P-C4'-P energy: -16.942
tors. eta vs tors. theta energy: -30.598
Dist. restrs. and SS energy: 9.742 (S_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: 293
Temperature: 1.285714
Total energy: -409.972413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.972413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.533727 (E_RNA)
where:
Base-Base interactions energy: -290.477
where: short stacking energy: -106.766
Base-Backbone interact. energy: 1.156
local terms energy: -123.212893
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -20.263
tors. eta vs tors. theta energy: -30.861
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -272.643971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.643971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.500651 (E_RNA)
where:
Base-Base interactions energy: -194.979
where: short stacking energy: -75.661
Base-Backbone interact. energy: -0.249
local terms energy: -93.272810
where:
bonds (distance) C4'-P energy: -14.871
bonds (distance) P-C4' energy: -16.117
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -22.211
Dist. restrs. and SS energy: 15.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -523.378634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.378634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.693117 (E_RNA)
where:
Base-Base interactions energy: -377.605
where: short stacking energy: -143.443
Base-Backbone interact. energy: -0.004
local terms energy: -146.083898
where:
bonds (distance) C4'-P energy: -25.404
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -45.992
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: 4
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -532.444996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.897287 (E_RNA)
where:
Base-Base interactions energy: -378.621
where: short stacking energy: -145.716
Base-Backbone interact. energy: -0.001
local terms energy: -154.757661
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -48.714
Dist. restrs. and SS energy: 0.452 (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: 7
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -508.259635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.259635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.482889 (E_RNA)
where:
Base-Base interactions energy: -373.336
where: short stacking energy: -142.093
Base-Backbone interact. energy: -0.044
local terms energy: -135.102493
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -46.098
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -496.951513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.951513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.090548 (E_RNA)
where:
Base-Base interactions energy: -351.059
where: short stacking energy: -127.036
Base-Backbone interact. energy: -0.005
local terms energy: -148.109234
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -27.716
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -430.735294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.735294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.508707 (E_RNA)
where:
Base-Base interactions energy: -316.313
where: short stacking energy: -111.684
Base-Backbone interact. energy: 4.642
local terms energy: -120.837361
where:
bonds (distance) C4'-P energy: -17.590
bonds (distance) P-C4' energy: -24.208
flat angles C4'-P-C4' energy: -28.356
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -33.942
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -420.510002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.510002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.421985 (E_RNA)
where:
Base-Base interactions energy: -315.529
where: short stacking energy: -104.990
Base-Backbone interact. energy: -0.400
local terms energy: -113.493492
where:
bonds (distance) C4'-P energy: -20.694
bonds (distance) P-C4' energy: -21.769
flat angles C4'-P-C4' energy: -24.441
flat angles P-C4'-P energy: -15.814
tors. eta vs tors. theta energy: -30.775
Dist. restrs. and SS energy: 8.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -405.139643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.139643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.534249 (E_RNA)
where:
Base-Base interactions energy: -292.005
where: short stacking energy: -104.113
Base-Backbone interact. energy: 0.418
local terms energy: -117.946872
where:
bonds (distance) C4'-P energy: -17.026
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -25.401
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -27.963
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: 8, replica: 3
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -268.446824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.446824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.799988 (E_RNA)
where:
Base-Base interactions energy: -209.319
where: short stacking energy: -77.530
Base-Backbone interact. energy: 1.033
local terms energy: -70.513839
where:
bonds (distance) C4'-P energy: -3.499
bonds (distance) P-C4' energy: -17.616
flat angles C4'-P-C4' energy: -12.162
flat angles P-C4'-P energy: -12.585
tors. eta vs tors. theta energy: -24.652
Dist. restrs. and SS energy: 10.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -528.780752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.780752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.065862 (E_RNA)
where:
Base-Base interactions energy: -376.525
where: short stacking energy: -144.856
Base-Backbone interact. energy: -0.005
local terms energy: -152.535924
where:
bonds (distance) C4'-P energy: -27.471
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -48.020
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -514.788860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.788860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.052949 (E_RNA)
where:
Base-Base interactions energy: -372.072
where: short stacking energy: -144.426
Base-Backbone interact. energy: -0.005
local terms energy: -142.976635
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -27.436
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -47.347
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: 4
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -522.138398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.138398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.358143 (E_RNA)
where:
Base-Base interactions energy: -375.418
where: short stacking energy: -141.322
Base-Backbone interact. energy: -0.258
local terms energy: -147.230192
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -21.540
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -47.893
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -498.177965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.177965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.604477 (E_RNA)
where:
Base-Base interactions energy: -364.133
where: short stacking energy: -132.371
Base-Backbone interact. energy: -0.154
local terms energy: -135.812591
where:
bonds (distance) C4'-P energy: -19.411
bonds (distance) P-C4' energy: -24.475
flat angles C4'-P-C4' energy: -25.225
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -46.514
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -441.656845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.656845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.381264 (E_RNA)
where:
Base-Base interactions energy: -318.661
where: short stacking energy: -107.851
Base-Backbone interact. energy: 0.832
local terms energy: -126.551716
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -23.544
flat angles P-C4'-P energy: -11.909
tors. eta vs tors. theta energy: -37.180
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.221429
Total energy: -418.877337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.877337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.560576 (E_RNA)
where:
Base-Base interactions energy: -305.466
where: short stacking energy: -110.044
Base-Backbone interact. energy: 0.043
local terms energy: -116.137168
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -27.395
flat angles P-C4'-P energy: -16.101
tors. eta vs tors. theta energy: -29.604
Dist. restrs. and SS energy: 2.683 (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: 8
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -408.661743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.661743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.244718 (E_RNA)
where:
Base-Base interactions energy: -302.995
where: short stacking energy: -109.016
Base-Backbone interact. energy: -0.137
local terms energy: -114.112441
where:
bonds (distance) C4'-P energy: -19.488
bonds (distance) P-C4' energy: -16.419
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -34.073
Dist. restrs. and SS energy: 8.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -258.532806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.532806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.483174 (E_RNA)
where:
Base-Base interactions energy: -183.488
where: short stacking energy: -71.596
Base-Backbone interact. energy: 0.093
local terms energy: -89.088263
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -16.253
flat angles C4'-P-C4' energy: -22.314
flat angles P-C4'-P energy: -14.230
tors. eta vs tors. theta energy: -21.819
Dist. restrs. and SS energy: 13.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -530.656033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.656033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.963039 (E_RNA)
where:
Base-Base interactions energy: -380.555
where: short stacking energy: -145.979
Base-Backbone interact. energy: -0.001
local terms energy: -150.406428
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -47.357
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -514.849252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.849252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.290949 (E_RNA)
where:
Base-Base interactions energy: -375.729
where: short stacking energy: -146.748
Base-Backbone interact. energy: -0.003
local terms energy: -139.558587
where:
bonds (distance) C4'-P energy: -20.367
bonds (distance) P-C4' energy: -26.106
flat angles C4'-P-C4' energy: -25.729
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -47.303
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -516.187279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.187279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.697177 (E_RNA)
where:
Base-Base interactions energy: -371.529
where: short stacking energy: -142.347
Base-Backbone interact. energy: -0.270
local terms energy: -144.898903
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -24.594
flat angles C4'-P-C4' energy: -27.184
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -46.305
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -496.888353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.888353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.393218 (E_RNA)
where:
Base-Base interactions energy: -353.432
where: short stacking energy: -133.774
Base-Backbone interact. energy: -0.013
local terms energy: -145.522748
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -24.384
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -45.964
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -418.703303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.703303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.029117 (E_RNA)
where:
Base-Base interactions energy: -306.733
where: short stacking energy: -113.033
Base-Backbone interact. energy: 1.714
local terms energy: -116.010281
where:
bonds (distance) C4'-P energy: -19.761
bonds (distance) P-C4' energy: -22.235
flat angles C4'-P-C4' energy: -21.482
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -30.617
Dist. restrs. and SS energy: 2.326 (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: 6
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -425.676657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.676657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.993219 (E_RNA)
where:
Base-Base interactions energy: -311.818
where: short stacking energy: -108.926
Base-Backbone interact. energy: 0.261
local terms energy: -115.436036
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -24.134
flat angles C4'-P-C4' energy: -18.140
flat angles P-C4'-P energy: -12.078
tors. eta vs tors. theta energy: -36.815
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: 7, replica: 8
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -393.167582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.167582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.222389 (E_RNA)
where:
Base-Base interactions energy: -286.103
where: short stacking energy: -115.045
Base-Backbone interact. energy: -0.206
local terms energy: -112.913224
where:
bonds (distance) C4'-P energy: -23.508
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -20.240
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -31.861
Dist. restrs. and SS energy: 6.055 (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: 3
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -251.399703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.399703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.528608 (E_RNA)
where:
Base-Base interactions energy: -193.821
where: short stacking energy: -72.339
Base-Backbone interact. energy: -0.215
local terms energy: -75.492500
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -16.012
flat angles C4'-P-C4' energy: -17.763
flat angles P-C4'-P energy: -12.216
tors. eta vs tors. theta energy: -14.071
Dist. restrs. and SS energy: 18.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -531.977256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.977256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.159053 (E_RNA)
where:
Base-Base interactions energy: -377.292
where: short stacking energy: -146.023
Base-Backbone interact. energy: -0.006
local terms energy: -154.861608
where:
bonds (distance) C4'-P energy: -28.440
bonds (distance) P-C4' energy: -28.306
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -46.011
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -532.580801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.580801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.594639 (E_RNA)
where:
Base-Base interactions energy: -378.804
where: short stacking energy: -143.469
Base-Backbone interact. energy: -0.175
local terms energy: -153.735022
where:
bonds (distance) C4'-P energy: -26.021
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -47.846
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -508.714014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.714014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.935822 (E_RNA)
where:
Base-Base interactions energy: -364.260
where: short stacking energy: -141.677
Base-Backbone interact. energy: -0.001
local terms energy: -144.675158
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -26.559
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -45.092
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -491.105243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.105243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.325724 (E_RNA)
where:
Base-Base interactions energy: -366.292
where: short stacking energy: -130.648
Base-Backbone interact. energy: -0.298
local terms energy: -124.791645
where:
bonds (distance) C4'-P energy: -18.660
bonds (distance) P-C4' energy: -18.322
flat angles C4'-P-C4' energy: -24.699
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -45.114
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -408.355363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.355363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.624721 (E_RNA)
where:
Base-Base interactions energy: -288.310
where: short stacking energy: -102.255
Base-Backbone interact. energy: 4.486
local terms energy: -126.800730
where:
bonds (distance) C4'-P energy: -15.921
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -29.331
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -398.467253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.467253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.758371 (E_RNA)
where:
Base-Base interactions energy: -297.721
where: short stacking energy: -105.738
Base-Backbone interact. energy: 0.812
local terms energy: -113.849408
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -22.668
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -15.126
tors. eta vs tors. theta energy: -28.718
Dist. restrs. and SS energy: 12.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -433.219852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.219852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.629977 (E_RNA)
where:
Base-Base interactions energy: -312.826
where: short stacking energy: -110.025
Base-Backbone interact. energy: 0.326
local terms energy: -121.130161
where:
bonds (distance) C4'-P energy: -22.432
bonds (distance) P-C4' energy: -24.432
flat angles C4'-P-C4' energy: -21.947
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -34.776
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: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -255.343262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.343262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.359787 (E_RNA)
where:
Base-Base interactions energy: -177.895
where: short stacking energy: -60.935
Base-Backbone interact. energy: -1.740
local terms energy: -94.724935
where:
bonds (distance) C4'-P energy: -24.304
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -21.399
flat angles P-C4'-P energy: -8.381
tors. eta vs tors. theta energy: -12.569
Dist. restrs. and SS energy: 19.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -527.160041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.160041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.528122 (E_RNA)
where:
Base-Base interactions energy: -376.774
where: short stacking energy: -144.819
Base-Backbone interact. energy: -0.125
local terms energy: -150.629370
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -26.939
tors. eta vs tors. theta energy: -47.183
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -527.445712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.445712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.777511 (E_RNA)
where:
Base-Base interactions energy: -371.329
where: short stacking energy: -142.760
Base-Backbone interact. energy: -0.005
local terms energy: -156.444083
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -47.218
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -502.680658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.680658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.055922 (E_RNA)
where:
Base-Base interactions energy: -364.072
where: short stacking energy: -131.898
Base-Backbone interact. energy: -0.012
local terms energy: -139.203294
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -19.460
flat angles C4'-P-C4' energy: -23.611
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -44.141
Dist. restrs. and SS energy: 0.375 (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: 7
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -496.598441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.598441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.877423 (E_RNA)
where:
Base-Base interactions energy: -371.312
where: short stacking energy: -142.067
Base-Backbone interact. energy: -0.001
local terms energy: -125.563529
where:
bonds (distance) C4'-P energy: -13.535
bonds (distance) P-C4' energy: -19.723
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -45.465
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: 8
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -394.027468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.027468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.020476 (E_RNA)
where:
Base-Base interactions energy: -291.761
where: short stacking energy: -101.691
Base-Backbone interact. energy: -0.753
local terms energy: -109.507066
where:
bonds (distance) C4'-P energy: -23.459
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -21.654
flat angles P-C4'-P energy: -8.628
tors. eta vs tors. theta energy: -31.707
Dist. restrs. and SS energy: 7.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -421.451404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.451404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.041617 (E_RNA)
where:
Base-Base interactions energy: -308.985
where: short stacking energy: -114.281
Base-Backbone interact. energy: 1.090
local terms energy: -118.146608
where:
bonds (distance) C4'-P energy: -16.103
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -31.403
Dist. restrs. and SS energy: 4.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -425.602728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.602728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.923176 (E_RNA)
where:
Base-Base interactions energy: -311.817
where: short stacking energy: -113.315
Base-Backbone interact. energy: 0.831
local terms energy: -115.936510
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -24.935
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -35.642
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -267.613740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.613740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.744449 (E_RNA)
where:
Base-Base interactions energy: -194.394
where: short stacking energy: -70.887
Base-Backbone interact. energy: -0.410
local terms energy: -92.940404
where:
bonds (distance) C4'-P energy: -19.897
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -13.001
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -14.735
Dist. restrs. and SS energy: 20.131 (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: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -532.054014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.532482 (E_RNA)
where:
Base-Base interactions energy: -387.380
where: short stacking energy: -147.432
Base-Backbone interact. energy: -0.003
local terms energy: -145.150162
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -25.083
flat angles C4'-P-C4' energy: -27.141
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -515.738860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.738860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.837987 (E_RNA)
where:
Base-Base interactions energy: -363.282
where: short stacking energy: -133.192
Base-Backbone interact. energy: -0.000
local terms energy: -152.555519
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -24.933
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -48.347
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: 2
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -503.278156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.278156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.731568 (E_RNA)
where:
Base-Base interactions energy: -361.436
where: short stacking energy: -138.533
Base-Backbone interact. energy: -0.130
local terms energy: -143.291301
where:
bonds (distance) C4'-P energy: -21.079
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -26.193
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -45.698
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -503.286251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.286251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.538865 (E_RNA)
where:
Base-Base interactions energy: -365.562
where: short stacking energy: -136.217
Base-Backbone interact. energy: -0.003
local terms energy: -137.974146
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -23.238
flat angles C4'-P-C4' energy: -21.805
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -45.344
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -400.192198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.192198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.448418 (E_RNA)
where:
Base-Base interactions energy: -302.055
where: short stacking energy: -111.490
Base-Backbone interact. energy: 0.045
local terms energy: -104.439003
where:
bonds (distance) C4'-P energy: -16.414
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -20.403
flat angles P-C4'-P energy: -11.667
tors. eta vs tors. theta energy: -29.440
Dist. restrs. and SS energy: 6.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -417.808145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.808145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.243376 (E_RNA)
where:
Base-Base interactions energy: -311.552
where: short stacking energy: -110.825
Base-Backbone interact. energy: 0.720
local terms energy: -108.410556
where:
bonds (distance) C4'-P energy: -20.870
bonds (distance) P-C4' energy: -20.846
flat angles C4'-P-C4' energy: -21.738
flat angles P-C4'-P energy: -10.311
tors. eta vs tors. theta energy: -34.647
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -434.695140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.695140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.019648 (E_RNA)
where:
Base-Base interactions energy: -325.897
where: short stacking energy: -116.827
Base-Backbone interact. energy: -0.438
local terms energy: -110.685472
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -19.631
flat angles C4'-P-C4' energy: -26.591
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -32.022
Dist. restrs. and SS energy: 2.325 (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: 3
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -294.381379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.626645 (E_RNA)
where:
Base-Base interactions energy: -223.608
where: short stacking energy: -82.164
Base-Backbone interact. energy: -1.434
local terms energy: -82.584113
where:
bonds (distance) C4'-P energy: -21.716
bonds (distance) P-C4' energy: -15.302
flat angles C4'-P-C4' energy: -20.313
flat angles P-C4'-P energy: -3.756
tors. eta vs tors. theta energy: -21.498
Dist. restrs. and SS energy: 13.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -520.745151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.745151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.146035 (E_RNA)
where:
Base-Base interactions energy: -369.409
where: short stacking energy: -140.225
Base-Backbone interact. energy: -0.042
local terms energy: -151.967703
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -48.395
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -518.073089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.073089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.783118 (E_RNA)
where:
Base-Base interactions energy: -373.473
where: short stacking energy: -143.259
Base-Backbone interact. energy: 0.556
local terms energy: -145.866418
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -49.034
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -510.315889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.315889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.810975 (E_RNA)
where:
Base-Base interactions energy: -363.208
where: short stacking energy: -135.716
Base-Backbone interact. energy: -0.005
local terms energy: -147.597462
where:
bonds (distance) C4'-P energy: -30.129
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -44.397
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: 7
=====================================
Write number: 300
Temperature: 1.092857
Total energy: -506.963983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.963983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.495116 (E_RNA)
where:
Base-Base interactions energy: -370.053
where: short stacking energy: -141.291
Base-Backbone interact. energy: -0.009
local terms energy: -137.432280
where:
bonds (distance) C4'-P energy: -20.861
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -27.094
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -45.226
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: 6
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -426.788718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.788718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.158107 (E_RNA)
where:
Base-Base interactions energy: -307.293
where: short stacking energy: -103.811
Base-Backbone interact. energy: 0.749
local terms energy: -121.614182
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -25.143
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -32.624
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -396.168689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.168689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.293577 (E_RNA)
where:
Base-Base interactions energy: -297.779
where: short stacking energy: -108.768
Base-Backbone interact. energy: -0.170
local terms energy: -105.344773
where:
bonds (distance) C4'-P energy: -17.305
bonds (distance) P-C4' energy: -22.998
flat angles C4'-P-C4' energy: -23.137
flat angles P-C4'-P energy: -10.379
tors. eta vs tors. theta energy: -31.525
Dist. restrs. and SS energy: 7.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 300
Temperature: 1.285714
Total energy: -383.999511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.999511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.882009 (E_RNA)
where:
Base-Base interactions energy: -281.946
where: short stacking energy: -101.103
Base-Backbone interact. energy: -0.646
local terms energy: -109.290564
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -22.769
flat angles P-C4'-P energy: -14.312
tors. eta vs tors. theta energy: -35.299
Dist. restrs. and SS energy: 7.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -335.813431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.813431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.919530 (E_RNA)
where:
Base-Base interactions energy: -232.455
where: short stacking energy: -87.863
Base-Backbone interact. energy: 3.377
local terms energy: -114.841716
where:
bonds (distance) C4'-P energy: -22.691
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: -23.920
Dist. restrs. and SS energy: 8.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -535.224980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.224980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.977528 (E_RNA)
where:
Base-Base interactions energy: -377.957
where: short stacking energy: -144.067
Base-Backbone interact. energy: -0.001
local terms energy: -158.019882
where:
bonds (distance) C4'-P energy: -27.144
bonds (distance) P-C4' energy: -28.657
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -24.122
tors. eta vs tors. theta energy: -47.781
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: 5
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -512.286288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.286288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.453309 (E_RNA)
where:
Base-Base interactions energy: -377.354
where: short stacking energy: -144.769
Base-Backbone interact. energy: 1.036
local terms energy: -136.134946
where:
bonds (distance) C4'-P energy: -20.751
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -24.915
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -43.036
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -491.347556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.347556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.646987 (E_RNA)
where:
Base-Base interactions energy: -352.981
where: short stacking energy: -126.267
Base-Backbone interact. energy: -0.056
local terms energy: -139.220163
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -23.096
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -40.657
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 301
Temperature: 1.092857
Total energy: -511.533195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.533195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.288434 (E_RNA)
where:
Base-Base interactions energy: -364.884
where: short stacking energy: -140.656
Base-Backbone interact. energy: -0.001
local terms energy: -147.404142
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -26.878
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 301
Temperature: 1.157143
Total energy: -418.044911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.540348 (E_RNA)
where:
Base-Base interactions energy: -304.726
where: short stacking energy: -110.398
Base-Backbone interact. energy: -0.639
local terms energy: -116.175407
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -21.759
flat angles C4'-P-C4' energy: -20.227
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -36.852
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -392.759339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.759339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.010530 (E_RNA)
where:
Base-Base interactions energy: -291.618
where: short stacking energy: -104.870
Base-Backbone interact. energy: 0.239
local terms energy: -107.630983
where:
bonds (distance) C4'-P energy: -17.507
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -9.063
tors. eta vs tors. theta energy: -26.555
Dist. restrs. and SS energy: 6.251 (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: 1
=====================================
Write number: 301
Temperature: 1.285714
Total energy: -383.750177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.750177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.636619 (E_RNA)
where:
Base-Base interactions energy: -281.583
where: short stacking energy: -106.414
Base-Backbone interact. energy: -0.910
local terms energy: -105.143463
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -24.118
flat angles P-C4'-P energy: -9.630
tors. eta vs tors. theta energy: -30.074
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -340.634693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.634693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.651543 (E_RNA)
where:
Base-Base interactions energy: -250.539
where: short stacking energy: -95.214
Base-Backbone interact. energy: -0.309
local terms energy: -100.803464
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -24.324
flat angles C4'-P-C4' energy: -22.344
flat angles P-C4'-P energy: -8.485
tors. eta vs tors. theta energy: -29.147
Dist. restrs. and SS energy: 11.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -531.235261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.235261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.386032 (E_RNA)
where:
Base-Base interactions energy: -373.256
where: short stacking energy: -143.230
Base-Backbone interact. energy: -0.003
local terms energy: -158.126742
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -30.162
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -49.290
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -532.899183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.899183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.189345 (E_RNA)
where:
Base-Base interactions energy: -388.142
where: short stacking energy: -148.902
Base-Backbone interact. energy: -0.009
local terms energy: -145.038292
where:
bonds (distance) C4'-P energy: -23.849
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -525.338361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.338361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.561884 (E_RNA)
where:
Base-Base interactions energy: -377.216
where: short stacking energy: -149.781
Base-Backbone interact. energy: -0.001
local terms energy: -148.344767
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -44.837
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: 2
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -490.444153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.444153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.511799 (E_RNA)
where:
Base-Base interactions energy: -362.588
where: short stacking energy: -140.383
Base-Backbone interact. energy: 0.518
local terms energy: -129.799701
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -14.408
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -416.285157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.285157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.904516 (E_RNA)
where:
Base-Base interactions energy: -300.771
where: short stacking energy: -104.950
Base-Backbone interact. energy: -0.490
local terms energy: -123.643502
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -24.479
flat angles C4'-P-C4' energy: -24.564
flat angles P-C4'-P energy: -14.804
tors. eta vs tors. theta energy: -36.370
Dist. restrs. and SS energy: 8.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -427.281551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.281551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.336884 (E_RNA)
where:
Base-Base interactions energy: -314.123
where: short stacking energy: -106.716
Base-Backbone interact. energy: 0.386
local terms energy: -114.599657
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -23.845
flat angles P-C4'-P energy: -12.861
tors. eta vs tors. theta energy: -30.612
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -379.702938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.702938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.982539 (E_RNA)
where:
Base-Base interactions energy: -287.875
where: short stacking energy: -110.014
Base-Backbone interact. energy: -0.405
local terms energy: -99.702286
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -24.344
flat angles P-C4'-P energy: -8.386
tors. eta vs tors. theta energy: -27.865
Dist. restrs. and SS energy: 8.280 (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: 3
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -355.884936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.884936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.330728 (E_RNA)
where:
Base-Base interactions energy: -259.218
where: short stacking energy: -99.130
Base-Backbone interact. energy: -0.815
local terms energy: -104.297198
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -14.657
flat angles C4'-P-C4' energy: -22.000
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -31.419
Dist. restrs. and SS energy: 8.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -529.226292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.226292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.275344 (E_RNA)
where:
Base-Base interactions energy: -380.608
where: short stacking energy: -149.122
Base-Backbone interact. energy: -0.009
local terms energy: -149.663914
where:
bonds (distance) C4'-P energy: -22.064
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -48.103
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -523.686611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.686611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.958908 (E_RNA)
where:
Base-Base interactions energy: -377.175
where: short stacking energy: -141.821
Base-Backbone interact. energy: -0.243
local terms energy: -146.540408
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -22.964
flat angles C4'-P-C4' energy: -28.069
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -50.219
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: 5
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -511.527795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.527795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.242075 (E_RNA)
where:
Base-Base interactions energy: -367.664
where: short stacking energy: -141.129
Base-Backbone interact. energy: -0.002
local terms energy: -144.575566
where:
bonds (distance) C4'-P energy: -20.959
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -25.130
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -47.081
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: 2
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -499.543837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.543837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.198331 (E_RNA)
where:
Base-Base interactions energy: -359.296
where: short stacking energy: -133.365
Base-Backbone interact. energy: -0.139
local terms energy: -141.021704
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -23.107
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -44.700
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -428.594251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.594251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.904957 (E_RNA)
where:
Base-Base interactions energy: -324.212
where: short stacking energy: -99.141
Base-Backbone interact. energy: -0.275
local terms energy: -110.417806
where:
bonds (distance) C4'-P energy: -12.079
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -27.425
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -32.699
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -421.741543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.741543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.367311 (E_RNA)
where:
Base-Base interactions energy: -310.921
where: short stacking energy: -100.369
Base-Backbone interact. energy: -0.258
local terms energy: -115.187702
where:
bonds (distance) C4'-P energy: -9.669
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -21.810
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -36.361
Dist. restrs. and SS energy: 4.626 (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: 1
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -374.287936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.287936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.318044 (E_RNA)
where:
Base-Base interactions energy: -269.660
where: short stacking energy: -102.000
Base-Backbone interact. energy: -0.419
local terms energy: -115.238918
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -14.666
tors. eta vs tors. theta energy: -29.066
Dist. restrs. and SS energy: 11.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -352.969294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.969294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.381279 (E_RNA)
where:
Base-Base interactions energy: -246.292
where: short stacking energy: -88.677
Base-Backbone interact. energy: 2.455
local terms energy: -116.543581
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -23.497
flat angles C4'-P-C4' energy: -20.913
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -30.818
Dist. restrs. and SS energy: 7.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -539.178485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.178485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.371178 (E_RNA)
where:
Base-Base interactions energy: -392.573
where: short stacking energy: -152.315
Base-Backbone interact. energy: -0.003
local terms energy: -146.795199
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -21.949
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -517.157526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.157526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.419321 (E_RNA)
where:
Base-Base interactions energy: -369.083
where: short stacking energy: -138.926
Base-Backbone interact. energy: -0.001
local terms energy: -148.989540
where:
bonds (distance) C4'-P energy: -28.104
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -44.911
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 304
Temperature: 1.028571
Total energy: -500.420362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.420362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.629455 (E_RNA)
where:
Base-Base interactions energy: -364.856
where: short stacking energy: -130.272
Base-Backbone interact. energy: -0.088
local terms energy: -135.685015
where:
bonds (distance) C4'-P energy: -18.984
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -24.219
flat angles P-C4'-P energy: -17.465
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 304
Temperature: 1.092857
Total energy: -505.689635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.689635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.541269 (E_RNA)
where:
Base-Base interactions energy: -366.286
where: short stacking energy: -142.943
Base-Backbone interact. energy: -0.036
local terms energy: -140.219881
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -19.029
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -20.269
tors. eta vs tors. theta energy: -48.798
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -414.601838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.601838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.350880 (E_RNA)
where:
Base-Base interactions energy: -314.296
where: short stacking energy: -115.255
Base-Backbone interact. energy: -0.261
local terms energy: -103.793830
where:
bonds (distance) C4'-P energy: -14.532
bonds (distance) P-C4' energy: -22.013
flat angles C4'-P-C4' energy: -22.655
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -31.746
Dist. restrs. and SS energy: 3.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 304
Temperature: 1.221429
Total energy: -417.933133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.933133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.440137 (E_RNA)
where:
Base-Base interactions energy: -311.353
where: short stacking energy: -115.038
Base-Backbone interact. energy: 2.392
local terms energy: -118.479021
where:
bonds (distance) C4'-P energy: -19.978
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -30.612
Dist. restrs. and SS energy: 9.507 (S_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: 304
Temperature: 1.285714
Total energy: -370.815795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.815795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.045176 (E_RNA)
where:
Base-Base interactions energy: -273.897
where: short stacking energy: -93.668
Base-Backbone interact. energy: 4.870
local terms energy: -108.018505
where:
bonds (distance) C4'-P energy: -23.766
bonds (distance) P-C4' energy: -17.046
flat angles C4'-P-C4' energy: -24.755
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -31.992
Dist. restrs. and SS energy: 6.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -355.476318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.476318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.818685 (E_RNA)
where:
Base-Base interactions energy: -266.551
where: short stacking energy: -102.313
Base-Backbone interact. energy: -1.024
local terms energy: -101.243864
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -16.243
flat angles C4'-P-C4' energy: -20.715
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -28.965
Dist. restrs. and SS energy: 13.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -536.115447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.115447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.696987 (E_RNA)
where:
Base-Base interactions energy: -384.917
where: short stacking energy: -149.752
Base-Backbone interact. energy: -0.001
local terms energy: -151.779268
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -29.068
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -49.234
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: 2, replica: 2
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -499.753389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.753389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.717873 (E_RNA)
where:
Base-Base interactions energy: -365.860
where: short stacking energy: -139.726
Base-Backbone interact. energy: -0.105
local terms energy: -134.761113
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -19.026
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -44.673
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -518.157801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.157801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.570715 (E_RNA)
where:
Base-Base interactions energy: -371.580
where: short stacking energy: -136.797
Base-Backbone interact. energy: -0.000
local terms energy: -147.289150
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -21.562
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -47.139
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -501.751375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.751375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.210755 (E_RNA)
where:
Base-Base interactions energy: -366.372
where: short stacking energy: -136.897
Base-Backbone interact. energy: -0.007
local terms energy: -135.831770
where:
bonds (distance) C4'-P energy: -21.225
bonds (distance) P-C4' energy: -22.633
flat angles C4'-P-C4' energy: -25.306
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -408.156632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.156632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.100283 (E_RNA)
where:
Base-Base interactions energy: -296.675
where: short stacking energy: -105.504
Base-Backbone interact. energy: 0.824
local terms energy: -123.248975
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -24.361
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -31.013
Dist. restrs. and SS energy: 10.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -395.095018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.095018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.893448 (E_RNA)
where:
Base-Base interactions energy: -291.906
where: short stacking energy: -97.460
Base-Backbone interact. energy: -0.303
local terms energy: -105.684210
where:
bonds (distance) C4'-P energy: -12.084
bonds (distance) P-C4' energy: -22.738
flat angles C4'-P-C4' energy: -22.823
flat angles P-C4'-P energy: -20.009
tors. eta vs tors. theta energy: -28.031
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -389.306231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.306231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.284373 (E_RNA)
where:
Base-Base interactions energy: -302.524
where: short stacking energy: -106.243
Base-Backbone interact. energy: 0.217
local terms energy: -90.976973
where:
bonds (distance) C4'-P energy: -18.236
bonds (distance) P-C4' energy: -21.441
flat angles C4'-P-C4' energy: -15.162
flat angles P-C4'-P energy: -3.475
tors. eta vs tors. theta energy: -32.662
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -375.694636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.694636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.208140 (E_RNA)
where:
Base-Base interactions energy: -268.627
where: short stacking energy: -94.220
Base-Backbone interact. energy: 1.170
local terms energy: -112.750929
where:
bonds (distance) C4'-P energy: -22.486
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -16.450
flat angles P-C4'-P energy: -19.567
tors. eta vs tors. theta energy: -30.323
Dist. restrs. and SS energy: 4.514 (S_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: 306
Temperature: 0.900000
Total energy: -533.861213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.192043 (E_RNA)
where:
Base-Base interactions energy: -382.855
where: short stacking energy: -145.777
Base-Backbone interact. energy: -0.001
local terms energy: -151.335962
where:
bonds (distance) C4'-P energy: -26.626
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -513.234069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.234069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.491582 (E_RNA)
where:
Base-Base interactions energy: -378.479
where: short stacking energy: -145.336
Base-Backbone interact. energy: -0.007
local terms energy: -136.893245
where:
bonds (distance) C4'-P energy: -23.612
bonds (distance) P-C4' energy: -18.767
flat angles C4'-P-C4' energy: -28.533
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -46.736
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -520.590534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.590534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.882016 (E_RNA)
where:
Base-Base interactions energy: -377.101
where: short stacking energy: -142.785
Base-Backbone interact. energy: -0.006
local terms energy: -143.774771
where:
bonds (distance) C4'-P energy: -20.649
bonds (distance) P-C4' energy: -27.045
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -18.413
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -516.956703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.956703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.484887 (E_RNA)
where:
Base-Base interactions energy: -369.699
where: short stacking energy: -136.333
Base-Backbone interact. energy: -0.002
local terms energy: -147.783830
where:
bonds (distance) C4'-P energy: -28.911
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -26.714
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -46.807
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: 5, replica: 3
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -383.747879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.747879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.668130 (E_RNA)
where:
Base-Base interactions energy: -281.850
where: short stacking energy: -108.056
Base-Backbone interact. energy: -0.137
local terms energy: -108.680884
where:
bonds (distance) C4'-P energy: -20.976
bonds (distance) P-C4' energy: -21.755
flat angles C4'-P-C4' energy: -21.056
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: -29.137
Dist. restrs. and SS energy: 6.920 (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: 8
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -407.318167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.318167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.246994 (E_RNA)
where:
Base-Base interactions energy: -301.059
where: short stacking energy: -104.362
Base-Backbone interact. energy: -0.244
local terms energy: -111.943090
where:
bonds (distance) C4'-P energy: -14.483
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -25.600
flat angles P-C4'-P energy: -12.534
tors. eta vs tors. theta energy: -31.302
Dist. restrs. and SS energy: 5.929 (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: 6
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -390.988942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.988942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.214967 (E_RNA)
where:
Base-Base interactions energy: -294.204
where: short stacking energy: -108.972
Base-Backbone interact. energy: -0.759
local terms energy: -100.251921
where:
bonds (distance) C4'-P energy: -14.417
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -18.415
flat angles P-C4'-P energy: -9.161
tors. eta vs tors. theta energy: -31.364
Dist. restrs. and SS energy: 4.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -382.030763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.030763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.141458 (E_RNA)
where:
Base-Base interactions energy: -282.217
where: short stacking energy: -102.602
Base-Backbone interact. energy: 0.860
local terms energy: -104.784897
where:
bonds (distance) C4'-P energy: -4.016
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -25.511
flat angles P-C4'-P energy: -15.716
tors. eta vs tors. theta energy: -33.638
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -529.055690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.055690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.524683 (E_RNA)
where:
Base-Base interactions energy: -387.198
where: short stacking energy: -145.594
Base-Backbone interact. energy: -0.001
local terms energy: -142.325720
where:
bonds (distance) C4'-P energy: -22.502
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -48.122
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: 2, replica: 2
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -515.486691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.486691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.495619 (E_RNA)
where:
Base-Base interactions energy: -381.526
where: short stacking energy: -143.835
Base-Backbone interact. energy: -0.001
local terms energy: -137.600743
where:
bonds (distance) C4'-P energy: -16.815
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -27.514
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -46.980
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.632 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -508.788244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.788244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.071209 (E_RNA)
where:
Base-Base interactions energy: -370.573
where: short stacking energy: -144.140
Base-Backbone interact. energy: -0.001
local terms energy: -138.496777
where:
bonds (distance) C4'-P energy: -19.372
bonds (distance) P-C4' energy: -22.320
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -48.368
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -514.276473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.276473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.533747 (E_RNA)
where:
Base-Base interactions energy: -365.224
where: short stacking energy: -135.842
Base-Backbone interact. energy: -0.001
local terms energy: -150.847767
where:
bonds (distance) C4'-P energy: -20.610
bonds (distance) P-C4' energy: -31.332
flat angles C4'-P-C4' energy: -26.650
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -48.143
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -398.042381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.042381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.681044 (E_RNA)
where:
Base-Base interactions energy: -293.264
where: short stacking energy: -106.037
Base-Backbone interact. energy: 0.680
local terms energy: -110.097031
where:
bonds (distance) C4'-P energy: -21.314
bonds (distance) P-C4' energy: -19.273
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -14.313
tors. eta vs tors. theta energy: -28.171
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -416.669299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.669299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.100560 (E_RNA)
where:
Base-Base interactions energy: -310.012
where: short stacking energy: -107.502
Base-Backbone interact. energy: -0.201
local terms energy: -110.887993
where:
bonds (distance) C4'-P energy: -18.654
bonds (distance) P-C4' energy: -19.760
flat angles C4'-P-C4' energy: -23.405
flat angles P-C4'-P energy: -13.795
tors. eta vs tors. theta energy: -35.274
Dist. restrs. and SS energy: 4.431 (S_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: 307
Temperature: 1.285714
Total energy: -414.477188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.477188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.392383 (E_RNA)
where:
Base-Base interactions energy: -315.536
where: short stacking energy: -112.748
Base-Backbone interact. energy: 0.381
local terms energy: -100.237965
where:
bonds (distance) C4'-P energy: -17.217
bonds (distance) P-C4' energy: -18.338
flat angles C4'-P-C4' energy: -14.629
flat angles P-C4'-P energy: -17.712
tors. eta vs tors. theta energy: -32.342
Dist. restrs. and SS energy: 0.915 (S_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: 307
Temperature: 1.350000
Total energy: -374.015213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.015213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.164262 (E_RNA)
where:
Base-Base interactions energy: -258.285
where: short stacking energy: -94.490
Base-Backbone interact. energy: 3.573
local terms energy: -125.452288
where:
bonds (distance) C4'-P energy: -21.245
bonds (distance) P-C4' energy: -32.391
flat angles C4'-P-C4' energy: -23.296
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -28.199
Dist. restrs. and SS energy: 6.149 (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: 308
Temperature: 0.900000
Total energy: -520.361729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.361729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.480687 (E_RNA)
where:
Base-Base interactions energy: -372.782
where: short stacking energy: -142.560
Base-Backbone interact. energy: -0.052
local terms energy: -150.446678
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -21.767
tors. eta vs tors. theta energy: -47.751
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -516.321868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.321868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.391995 (E_RNA)
where:
Base-Base interactions energy: -364.901
where: short stacking energy: -141.278
Base-Backbone interact. energy: -0.001
local terms energy: -151.490207
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -28.102
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -48.684
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: 4
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -521.278266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.278266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.635855 (E_RNA)
where:
Base-Base interactions energy: -379.311
where: short stacking energy: -143.782
Base-Backbone interact. energy: 0.148
local terms energy: -142.473425
where:
bonds (distance) C4'-P energy: -19.732
bonds (distance) P-C4' energy: -27.426
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -48.107
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: 4, replica: 5
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -512.809041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.809041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.078354 (E_RNA)
where:
Base-Base interactions energy: -369.388
where: short stacking energy: -136.336
Base-Backbone interact. energy: -0.055
local terms energy: -143.635150
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -23.053
flat angles C4'-P-C4' energy: -25.664
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -424.429676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.429676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.037755 (E_RNA)
where:
Base-Base interactions energy: -300.581
where: short stacking energy: -114.878
Base-Backbone interact. energy: -0.533
local terms energy: -135.924149
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -38.501
Dist. restrs. and SS energy: 12.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -390.762216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.762216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.918840 (E_RNA)
where:
Base-Base interactions energy: -280.450
where: short stacking energy: -98.744
Base-Backbone interact. energy: 0.265
local terms energy: -114.733591
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -25.258
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -23.376
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: 6
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -415.594455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.594455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.932174 (E_RNA)
where:
Base-Base interactions energy: -307.654
where: short stacking energy: -111.993
Base-Backbone interact. energy: 1.871
local terms energy: -111.149122
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -18.339
flat angles C4'-P-C4' energy: -16.107
flat angles P-C4'-P energy: -11.884
tors. eta vs tors. theta energy: -36.565
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -356.237409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.237409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.002104 (E_RNA)
where:
Base-Base interactions energy: -248.531
where: short stacking energy: -93.212
Base-Backbone interact. energy: 0.613
local terms energy: -116.084249
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -16.786
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -30.965
Dist. restrs. and SS energy: 7.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -510.402547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.402547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.749693 (E_RNA)
where:
Base-Base interactions energy: -365.767
where: short stacking energy: -138.996
Base-Backbone interact. energy: -0.044
local terms energy: -148.463465
where:
bonds (distance) C4'-P energy: -22.813
bonds (distance) P-C4' energy: -25.323
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -521.643770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.643770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.957619 (E_RNA)
where:
Base-Base interactions energy: -379.533
where: short stacking energy: -146.003
Base-Backbone interact. energy: -0.001
local terms energy: -142.423908
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -22.969
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -48.428
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: 4
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -518.275308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.275308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.656057 (E_RNA)
where:
Base-Base interactions energy: -377.833
where: short stacking energy: -149.553
Base-Backbone interact. energy: -0.006
local terms energy: -140.817143
where:
bonds (distance) C4'-P energy: -22.205
bonds (distance) P-C4' energy: -22.101
flat angles C4'-P-C4' energy: -25.566
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -47.416
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: 4, replica: 5
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -507.279462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.279462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.108090 (E_RNA)
where:
Base-Base interactions energy: -366.268
where: short stacking energy: -141.416
Base-Backbone interact. energy: -0.026
local terms energy: -141.814745
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -28.162
flat angles C4'-P-C4' energy: -24.429
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: -46.073
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -435.996731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.996731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.789876 (E_RNA)
where:
Base-Base interactions energy: -315.143
where: short stacking energy: -119.586
Base-Backbone interact. energy: -0.305
local terms energy: -130.341531
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -22.763
flat angles C4'-P-C4' energy: -23.394
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -38.366
Dist. restrs. and SS energy: 9.793 (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: 6
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -420.406518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.406518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.401762 (E_RNA)
where:
Base-Base interactions energy: -314.152
where: short stacking energy: -117.734
Base-Backbone interact. energy: 4.026
local terms energy: -114.275810
where:
bonds (distance) C4'-P energy: -18.395
bonds (distance) P-C4' energy: -24.232
flat angles C4'-P-C4' energy: -21.843
flat angles P-C4'-P energy: -18.484
tors. eta vs tors. theta energy: -31.322
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -353.367604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.367604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.888815 (E_RNA)
where:
Base-Base interactions energy: -259.070
where: short stacking energy: -96.662
Base-Backbone interact. energy: 0.058
local terms energy: -99.876170
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -16.256
flat angles C4'-P-C4' energy: -21.097
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -24.050
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -370.190012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.190012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.400543 (E_RNA)
where:
Base-Base interactions energy: -270.292
where: short stacking energy: -96.261
Base-Backbone interact. energy: -0.289
local terms energy: -104.819632
where:
bonds (distance) C4'-P energy: -16.583
bonds (distance) P-C4' energy: -18.263
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -14.614
tors. eta vs tors. theta energy: -30.326
Dist. restrs. and SS energy: 5.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -527.233825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.792435 (E_RNA)
where:
Base-Base interactions energy: -377.407
where: short stacking energy: -148.902
Base-Backbone interact. energy: -0.001
local terms energy: -150.384271
where:
bonds (distance) C4'-P energy: -24.614
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -48.200
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: 2, replica: 2
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -509.349643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.349643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.896411 (E_RNA)
where:
Base-Base interactions energy: -367.483
where: short stacking energy: -142.137
Base-Backbone interact. energy: -0.002
local terms energy: -142.411385
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -13.957
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -46.981
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -519.973664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.973664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.147619 (E_RNA)
where:
Base-Base interactions energy: -373.656
where: short stacking energy: -144.079
Base-Backbone interact. energy: -0.025
local terms energy: -146.466712
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -22.083
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -47.118
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -497.420647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.420647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.920370 (E_RNA)
where:
Base-Base interactions energy: -361.348
where: short stacking energy: -134.771
Base-Backbone interact. energy: -0.005
local terms energy: -136.567115
where:
bonds (distance) C4'-P energy: -21.950
bonds (distance) P-C4' energy: -24.612
flat angles C4'-P-C4' energy: -25.101
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -47.092
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: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -436.611003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.611003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.399940 (E_RNA)
where:
Base-Base interactions energy: -314.235
where: short stacking energy: -116.573
Base-Backbone interact. energy: 0.085
local terms energy: -128.249224
where:
bonds (distance) C4'-P energy: -23.136
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -24.700
flat angles P-C4'-P energy: -18.309
tors. eta vs tors. theta energy: -34.528
Dist. restrs. and SS energy: 5.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -418.793092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.793092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.980920 (E_RNA)
where:
Base-Base interactions energy: -300.887
where: short stacking energy: -107.576
Base-Backbone interact. energy: 0.562
local terms energy: -119.655344
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -22.164
flat angles C4'-P-C4' energy: -22.742
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -30.209
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: 7, replica: 1
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -376.902135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.902135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.180707 (E_RNA)
where:
Base-Base interactions energy: -265.554
where: short stacking energy: -97.558
Base-Backbone interact. energy: -0.563
local terms energy: -115.063840
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -19.802
flat angles C4'-P-C4' energy: -22.959
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -29.839
Dist. restrs. and SS energy: 4.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -340.905088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.905088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.172959 (E_RNA)
where:
Base-Base interactions energy: -245.690
where: short stacking energy: -86.351
Base-Backbone interact. energy: -0.830
local terms energy: -102.652757
where:
bonds (distance) C4'-P energy: -20.851
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -17.081
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -26.068
Dist. restrs. and SS energy: 8.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -527.041945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.041945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.370672 (E_RNA)
where:
Base-Base interactions energy: -375.347
where: short stacking energy: -142.632
Base-Backbone interact. energy: -0.001
local terms energy: -152.022175
where:
bonds (distance) C4'-P energy: -24.709
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -529.392502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.392502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.713059 (E_RNA)
where:
Base-Base interactions energy: -380.080
where: short stacking energy: -144.756
Base-Backbone interact. energy: 0.406
local terms energy: -150.039447
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -24.093
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -46.993
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -520.317887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.317887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.477960 (E_RNA)
where:
Base-Base interactions energy: -373.958
where: short stacking energy: -135.918
Base-Backbone interact. energy: -0.002
local terms energy: -146.607460
where:
bonds (distance) C4'-P energy: -21.804
bonds (distance) P-C4' energy: -24.073
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -46.591
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -503.706632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.706632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.960374 (E_RNA)
where:
Base-Base interactions energy: -375.432
where: short stacking energy: -144.574
Base-Backbone interact. energy: -0.006
local terms energy: -128.522369
where:
bonds (distance) C4'-P energy: -20.641
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -19.381
flat angles P-C4'-P energy: -18.342
tors. eta vs tors. theta energy: -44.206
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: 8
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -415.224278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.224278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.669525 (E_RNA)
where:
Base-Base interactions energy: -296.061
where: short stacking energy: -111.829
Base-Backbone interact. energy: -0.134
local terms energy: -126.474621
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -24.563
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -35.611
Dist. restrs. and SS energy: 7.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -408.549848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.549848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.298220 (E_RNA)
where:
Base-Base interactions energy: -298.532
where: short stacking energy: -106.684
Base-Backbone interact. energy: -0.098
local terms energy: -111.668715
where:
bonds (distance) C4'-P energy: -16.912
bonds (distance) P-C4' energy: -24.078
flat angles C4'-P-C4' energy: -24.796
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -30.467
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -388.273668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.273668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.546091 (E_RNA)
where:
Base-Base interactions energy: -282.814
where: short stacking energy: -110.967
Base-Backbone interact. energy: 0.742
local terms energy: -110.474537
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -17.826
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -15.044
tors. eta vs tors. theta energy: -30.220
Dist. restrs. and SS energy: 4.272 (S_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: 311
Temperature: 1.350000
Total energy: -348.954025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.954025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.367790 (E_RNA)
where:
Base-Base interactions energy: -263.446
where: short stacking energy: -96.108
Base-Backbone interact. energy: 0.988
local terms energy: -93.910454
where:
bonds (distance) C4'-P energy: -10.587
bonds (distance) P-C4' energy: -19.943
flat angles C4'-P-C4' energy: -21.536
flat angles P-C4'-P energy: -13.957
tors. eta vs tors. theta energy: -27.887
Dist. restrs. and SS energy: 7.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -529.623206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.623206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.105065 (E_RNA)
where:
Base-Base interactions energy: -379.361
where: short stacking energy: -148.994
Base-Backbone interact. energy: -0.003
local terms energy: -150.741411
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -49.872
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: 312
Temperature: 0.964286
Total energy: -521.411502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.411502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.013938 (E_RNA)
where:
Base-Base interactions energy: -368.175
where: short stacking energy: -142.553
Base-Backbone interact. energy: -0.008
local terms energy: -153.830522
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -46.607
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: 4
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -518.899857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.899857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.144298 (E_RNA)
where:
Base-Base interactions energy: -370.197
where: short stacking energy: -145.803
Base-Backbone interact. energy: -0.014
local terms energy: -148.933216
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -18.391
tors. eta vs tors. theta energy: -44.549
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -514.576765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.576765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.209889 (E_RNA)
where:
Base-Base interactions energy: -372.063
where: short stacking energy: -139.785
Base-Backbone interact. energy: -0.006
local terms energy: -143.199877
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -25.863
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 0.633 (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: 6
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -431.288146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.288146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.663825 (E_RNA)
where:
Base-Base interactions energy: -318.166
where: short stacking energy: -111.682
Base-Backbone interact. energy: -0.185
local terms energy: -113.313045
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -20.847
flat angles C4'-P-C4' energy: -23.875
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -31.526
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: 6, replica: 8
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -408.189033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.189033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.943694 (E_RNA)
where:
Base-Base interactions energy: -297.626
where: short stacking energy: -103.460
Base-Backbone interact. energy: -0.099
local terms energy: -115.870730
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -22.712
flat angles P-C4'-P energy: -8.786
tors. eta vs tors. theta energy: -32.873
Dist. restrs. and SS energy: 4.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -373.852698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.852698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.372910 (E_RNA)
where:
Base-Base interactions energy: -270.817
where: short stacking energy: -83.308
Base-Backbone interact. energy: -1.377
local terms energy: -105.178412
where:
bonds (distance) C4'-P energy: -16.637
bonds (distance) P-C4' energy: -23.590
flat angles C4'-P-C4' energy: -24.985
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: -26.068
Dist. restrs. and SS energy: 3.520 (S_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: 312
Temperature: 1.350000
Total energy: -351.306716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.306716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.097234 (E_RNA)
where:
Base-Base interactions energy: -252.923
where: short stacking energy: -90.808
Base-Backbone interact. energy: 0.340
local terms energy: -104.514740
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: -26.714
Dist. restrs. and SS energy: 5.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -538.324966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.324966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.693892 (E_RNA)
where:
Base-Base interactions energy: -384.751
where: short stacking energy: -149.509
Base-Backbone interact. energy: -0.000
local terms energy: -153.942098
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -23.216
tors. eta vs tors. theta energy: -46.763
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -506.728484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.728484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.250674 (E_RNA)
where:
Base-Base interactions energy: -367.378
where: short stacking energy: -142.898
Base-Backbone interact. energy: -0.012
local terms energy: -139.860114
where:
bonds (distance) C4'-P energy: -22.627
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -43.542
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: 3, replica: 7
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -516.507120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.507120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.771401 (E_RNA)
where:
Base-Base interactions energy: -373.393
where: short stacking energy: -142.207
Base-Backbone interact. energy: -0.019
local terms energy: -143.359763
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -22.993
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -47.244
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: 4, replica: 2
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -497.331265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.331265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.002259 (E_RNA)
where:
Base-Base interactions energy: -355.892
where: short stacking energy: -133.068
Base-Backbone interact. energy: -0.013
local terms energy: -142.096758
where:
bonds (distance) C4'-P energy: -20.101
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -48.424
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -438.796061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.796061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.666232 (E_RNA)
where:
Base-Base interactions energy: -322.585
where: short stacking energy: -111.883
Base-Backbone interact. energy: -0.148
local terms energy: -116.932447
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -22.182
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -35.893
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: 6, replica: 3
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -366.008720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.008720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.947876 (E_RNA)
where:
Base-Base interactions energy: -290.247
where: short stacking energy: -102.495
Base-Backbone interact. energy: 0.049
local terms energy: -78.749616
where:
bonds (distance) C4'-P energy: -11.641
bonds (distance) P-C4' energy: -17.532
flat angles C4'-P-C4' energy: -10.679
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -25.791
Dist. restrs. and SS energy: 2.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -370.424591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.424591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.562805 (E_RNA)
where:
Base-Base interactions energy: -281.253
where: short stacking energy: -100.377
Base-Backbone interact. energy: -0.243
local terms energy: -97.207446
where:
bonds (distance) C4'-P energy: -15.574
bonds (distance) P-C4' energy: -13.890
flat angles C4'-P-C4' energy: -22.808
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -32.209
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -360.931293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.076820 (E_RNA)
where:
Base-Base interactions energy: -257.234
where: short stacking energy: -98.612
Base-Backbone interact. energy: 1.428
local terms energy: -109.270608
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -17.387
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -31.851
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: 4
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -513.475494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.475494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.018070 (E_RNA)
where:
Base-Base interactions energy: -371.729
where: short stacking energy: -146.154
Base-Backbone interact. energy: -0.018
local terms energy: -142.271123
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -27.316
flat angles C4'-P-C4' energy: -25.386
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -44.094
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: 2, replica: 5
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -525.995549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.995549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.384457 (E_RNA)
where:
Base-Base interactions energy: -369.993
where: short stacking energy: -139.426
Base-Backbone interact. energy: -0.004
local terms energy: -156.387331
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -29.013
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -49.170
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -512.853757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.853757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.956701 (E_RNA)
where:
Base-Base interactions energy: -373.363
where: short stacking energy: -142.808
Base-Backbone interact. energy: -0.018
local terms energy: -139.575645
where:
bonds (distance) C4'-P energy: -26.046
bonds (distance) P-C4' energy: -19.388
flat angles C4'-P-C4' energy: -27.873
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -502.863510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.863510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.152758 (E_RNA)
where:
Base-Base interactions energy: -361.877
where: short stacking energy: -140.799
Base-Backbone interact. energy: -0.015
local terms energy: -141.261123
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -47.103
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -436.714026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.714026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.056504 (E_RNA)
where:
Base-Base interactions energy: -316.024
where: short stacking energy: -117.648
Base-Backbone interact. energy: 0.073
local terms energy: -122.105450
where:
bonds (distance) C4'-P energy: -18.731
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -33.800
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -370.943652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.943652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.831889 (E_RNA)
where:
Base-Base interactions energy: -274.084
where: short stacking energy: -100.145
Base-Backbone interact. energy: 0.073
local terms energy: -102.821058
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -14.397
flat angles C4'-P-C4' energy: -23.277
flat angles P-C4'-P energy: -11.104
tors. eta vs tors. theta energy: -27.560
Dist. restrs. and SS energy: 5.888 (S_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: 314
Temperature: 1.285714
Total energy: -381.236015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.236015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.383144 (E_RNA)
where:
Base-Base interactions energy: -277.988
where: short stacking energy: -97.655
Base-Backbone interact. energy: 1.650
local terms energy: -109.132945
where:
bonds (distance) C4'-P energy: -18.809
bonds (distance) P-C4' energy: -21.305
flat angles C4'-P-C4' energy: -19.127
flat angles P-C4'-P energy: -16.201
tors. eta vs tors. theta energy: -33.691
Dist. restrs. and SS energy: 4.147 (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: 1
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -342.986203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.986203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.741733 (E_RNA)
where:
Base-Base interactions energy: -258.134
where: short stacking energy: -94.469
Base-Backbone interact. energy: 2.871
local terms energy: -93.478676
where:
bonds (distance) C4'-P energy: -14.134
bonds (distance) P-C4' energy: -17.160
flat angles C4'-P-C4' energy: -21.444
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -28.413
Dist. restrs. and SS energy: 5.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -524.306973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.306973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.379796 (E_RNA)
where:
Base-Base interactions energy: -370.873
where: short stacking energy: -142.877
Base-Backbone interact. energy: -0.002
local terms energy: -153.504816
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -26.753
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -46.707
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -522.901696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.901696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.153975 (E_RNA)
where:
Base-Base interactions energy: -373.708
where: short stacking energy: -139.905
Base-Backbone interact. energy: -0.003
local terms energy: -149.534165
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -47.963
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -512.875176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.875176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.182701 (E_RNA)
where:
Base-Base interactions energy: -376.397
where: short stacking energy: -144.808
Base-Backbone interact. energy: -0.004
local terms energy: -136.781462
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -17.732
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -47.128
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -497.148156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.148156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.722179 (E_RNA)
where:
Base-Base interactions energy: -363.503
where: short stacking energy: -137.394
Base-Backbone interact. energy: -0.450
local terms energy: -133.769167
where:
bonds (distance) C4'-P energy: -20.752
bonds (distance) P-C4' energy: -23.461
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -46.695
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -432.362712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.362712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.613244 (E_RNA)
where:
Base-Base interactions energy: -322.069
where: short stacking energy: -124.181
Base-Backbone interact. energy: 1.601
local terms energy: -114.144992
where:
bonds (distance) C4'-P energy: -16.474
bonds (distance) P-C4' energy: -21.010
flat angles C4'-P-C4' energy: -23.708
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -33.837
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 315
Temperature: 1.221429
Total energy: -422.670833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.670833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.078427 (E_RNA)
where:
Base-Base interactions energy: -314.831
where: short stacking energy: -105.623
Base-Backbone interact. energy: 0.986
local terms energy: -114.213241
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -17.845
flat angles C4'-P-C4' energy: -22.893
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -33.029
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -350.388209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.388209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.966817 (E_RNA)
where:
Base-Base interactions energy: -252.781
where: short stacking energy: -95.119
Base-Backbone interact. energy: -0.214
local terms energy: -103.972386
where:
bonds (distance) C4'-P energy: -21.180
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -23.512
flat angles P-C4'-P energy: -11.997
tors. eta vs tors. theta energy: -25.629
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: 1
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -354.790489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.790489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.628152 (E_RNA)
where:
Base-Base interactions energy: -245.872
where: short stacking energy: -100.072
Base-Backbone interact. energy: 4.499
local terms energy: -121.255179
where:
bonds (distance) C4'-P energy: -29.736
bonds (distance) P-C4' energy: -22.468
flat angles C4'-P-C4' energy: -21.150
flat angles P-C4'-P energy: -16.422
tors. eta vs tors. theta energy: -31.480
Dist. restrs. and SS energy: 7.838 (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: 4
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -520.105178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.105178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.761503 (E_RNA)
where:
Base-Base interactions energy: -375.490
where: short stacking energy: -138.946
Base-Backbone interact. energy: -0.295
local terms energy: -144.976877
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -45.714
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -518.081011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.427482 (E_RNA)
where:
Base-Base interactions energy: -371.306
where: short stacking energy: -138.096
Base-Backbone interact. energy: -0.001
local terms energy: -147.120749
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -27.014
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -497.014047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.014047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.343552 (E_RNA)
where:
Base-Base interactions energy: -353.699
where: short stacking energy: -137.179
Base-Backbone interact. energy: 1.356
local terms energy: -145.000689
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -25.834
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -46.204
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -501.692439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.692439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.341661 (E_RNA)
where:
Base-Base interactions energy: -363.972
where: short stacking energy: -135.632
Base-Backbone interact. energy: -0.004
local terms energy: -138.365626
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -25.633
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -20.072
tors. eta vs tors. theta energy: -46.566
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -445.849330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.849330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.224310 (E_RNA)
where:
Base-Base interactions energy: -317.015
where: short stacking energy: -119.192
Base-Backbone interact. energy: 0.908
local terms energy: -131.117309
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -19.911
flat angles C4'-P-C4' energy: -23.048
flat angles P-C4'-P energy: -25.793
tors. eta vs tors. theta energy: -39.950
Dist. restrs. and SS energy: 1.375 (S_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: 316
Temperature: 1.221429
Total energy: -400.042304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.042304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.478358 (E_RNA)
where:
Base-Base interactions energy: -299.904
where: short stacking energy: -102.647
Base-Backbone interact. energy: -0.092
local terms energy: -106.763558
where:
bonds (distance) C4'-P energy: -14.668
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -10.559
tors. eta vs tors. theta energy: -33.880
Dist. restrs. and SS energy: 6.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -359.570340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.570340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.315827 (E_RNA)
where:
Base-Base interactions energy: -265.892
where: short stacking energy: -99.105
Base-Backbone interact. energy: 2.307
local terms energy: -106.731315
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -25.831
flat angles C4'-P-C4' energy: -20.522
flat angles P-C4'-P energy: -11.288
tors. eta vs tors. theta energy: -25.966
Dist. restrs. and SS energy: 10.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -349.738697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.738697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.469183 (E_RNA)
where:
Base-Base interactions energy: -255.607
where: short stacking energy: -92.802
Base-Backbone interact. energy: 2.104
local terms energy: -100.966820
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -20.677
flat angles C4'-P-C4' energy: -8.632
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -26.320
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: 1, replica: 4
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -538.504865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.504865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.590097 (E_RNA)
where:
Base-Base interactions energy: -387.395
where: short stacking energy: -149.264
Base-Backbone interact. energy: -0.004
local terms energy: -151.191163
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -27.582
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -46.581
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -519.040746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.040746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.173132 (E_RNA)
where:
Base-Base interactions energy: -379.220
where: short stacking energy: -147.551
Base-Backbone interact. energy: -0.097
local terms energy: -139.855799
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -26.878
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -518.165607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.165607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.471401 (E_RNA)
where:
Base-Base interactions energy: -370.017
where: short stacking energy: -141.008
Base-Backbone interact. energy: -0.630
local terms energy: -147.824283
where:
bonds (distance) C4'-P energy: -23.223
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -45.703
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -508.796755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.796755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.121631 (E_RNA)
where:
Base-Base interactions energy: -368.426
where: short stacking energy: -137.059
Base-Backbone interact. energy: -0.002
local terms energy: -140.693881
where:
bonds (distance) C4'-P energy: -20.781
bonds (distance) P-C4' energy: -26.259
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -17.545
tors. eta vs tors. theta energy: -46.483
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: 6
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -441.641239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.641239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.435644 (E_RNA)
where:
Base-Base interactions energy: -316.319
where: short stacking energy: -124.099
Base-Backbone interact. energy: -0.258
local terms energy: -128.858422
where:
bonds (distance) C4'-P energy: -22.121
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -18.059
tors. eta vs tors. theta energy: -32.956
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 317
Temperature: 1.221429
Total energy: -416.752051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.752051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.021478 (E_RNA)
where:
Base-Base interactions energy: -310.460
where: short stacking energy: -102.122
Base-Backbone interact. energy: -0.072
local terms energy: -114.008439
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -22.725
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -29.342
Dist. restrs. and SS energy: 6.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 317
Temperature: 1.285714
Total energy: -359.556198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.556198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.334883 (E_RNA)
where:
Base-Base interactions energy: -262.028
where: short stacking energy: -102.113
Base-Backbone interact. energy: -0.216
local terms energy: -110.090945
where:
bonds (distance) C4'-P energy: -19.621
bonds (distance) P-C4' energy: -20.273
flat angles C4'-P-C4' energy: -22.179
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -30.147
Dist. restrs. and SS energy: 12.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -358.567217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.567217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.119118 (E_RNA)
where:
Base-Base interactions energy: -254.602
where: short stacking energy: -93.158
Base-Backbone interact. energy: -0.658
local terms energy: -107.860023
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -22.894
flat angles C4'-P-C4' energy: -14.535
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -29.016
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: 1, replica: 2
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -515.090584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.090584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.770694 (E_RNA)
where:
Base-Base interactions energy: -369.337
where: short stacking energy: -145.972
Base-Backbone interact. energy: -0.003
local terms energy: -147.335022
where:
bonds (distance) C4'-P energy: -22.097
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -17.039
tors. eta vs tors. theta energy: -49.588
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -523.599513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.599513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.772739 (E_RNA)
where:
Base-Base interactions energy: -385.208
where: short stacking energy: -145.946
Base-Backbone interact. energy: -0.006
local terms energy: -139.370031
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -524.857905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.857905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.993299 (E_RNA)
where:
Base-Base interactions energy: -375.108
where: short stacking energy: -144.137
Base-Backbone interact. energy: -0.001
local terms energy: -149.884067
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -513.241452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.241452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.763770 (E_RNA)
where:
Base-Base interactions energy: -361.162
where: short stacking energy: -132.632
Base-Backbone interact. energy: -0.002
local terms energy: -152.599206
where:
bonds (distance) C4'-P energy: -28.361
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -47.178
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -419.423125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.423125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.052806 (E_RNA)
where:
Base-Base interactions energy: -311.931
where: short stacking energy: -105.193
Base-Backbone interact. energy: -0.143
local terms energy: -111.143010
where:
bonds (distance) C4'-P energy: -19.312
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -20.825
flat angles P-C4'-P energy: -13.550
tors. eta vs tors. theta energy: -35.333
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -431.264699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.264699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.492385 (E_RNA)
where:
Base-Base interactions energy: -317.478
where: short stacking energy: -118.064
Base-Backbone interact. energy: 0.343
local terms energy: -115.357203
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -13.666
flat angles C4'-P-C4' energy: -23.116
flat angles P-C4'-P energy: -12.356
tors. eta vs tors. theta energy: -38.893
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: 1
=====================================
Write number: 318
Temperature: 1.285714
Total energy: -369.333379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.333379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.425355 (E_RNA)
where:
Base-Base interactions energy: -278.403
where: short stacking energy: -94.420
Base-Backbone interact. energy: -0.949
local terms energy: -98.073582
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -19.925
flat angles P-C4'-P energy: -6.469
tors. eta vs tors. theta energy: -27.810
Dist. restrs. and SS energy: 8.092 (S_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: 318
Temperature: 1.350000
Total energy: -348.807256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.807256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.296758 (E_RNA)
where:
Base-Base interactions energy: -251.272
where: short stacking energy: -96.752
Base-Backbone interact. energy: -0.351
local terms energy: -104.672980
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -9.569
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -29.735
Dist. restrs. and SS energy: 7.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -527.719448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.719448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.253157 (E_RNA)
where:
Base-Base interactions energy: -380.337
where: short stacking energy: -147.498
Base-Backbone interact. energy: -0.107
local terms energy: -147.809378
where:
bonds (distance) C4'-P energy: -23.525
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -46.176
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -525.506957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.506957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.882329 (E_RNA)
where:
Base-Base interactions energy: -384.984
where: short stacking energy: -146.602
Base-Backbone interact. energy: -0.009
local terms energy: -140.889521
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -27.798
flat angles C4'-P-C4' energy: -24.341
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -45.607
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -513.033118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.033118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.491004 (E_RNA)
where:
Base-Base interactions energy: -372.888
where: short stacking energy: -142.543
Base-Backbone interact. energy: -0.001
local terms energy: -141.272798
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -23.370
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -46.425
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -509.938028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.938028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.376607 (E_RNA)
where:
Base-Base interactions energy: -368.490
where: short stacking energy: -144.821
Base-Backbone interact. energy: -0.074
local terms energy: -141.813123
where:
bonds (distance) C4'-P energy: -19.075
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -48.440
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -414.582582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.582582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.807540 (E_RNA)
where:
Base-Base interactions energy: -296.963
where: short stacking energy: -110.709
Base-Backbone interact. energy: -0.209
local terms energy: -125.931042
where:
bonds (distance) C4'-P energy: -16.508
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -33.810
Dist. restrs. and SS energy: 8.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -450.789242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.789242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.330473 (E_RNA)
where:
Base-Base interactions energy: -319.370
where: short stacking energy: -116.968
Base-Backbone interact. energy: -0.836
local terms energy: -132.124494
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -26.021
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -36.725
Dist. restrs. and SS energy: 1.541 (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: 1
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -383.324101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.324101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.457167 (E_RNA)
where:
Base-Base interactions energy: -267.178
where: short stacking energy: -95.009
Base-Backbone interact. energy: 0.570
local terms energy: -121.849307
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -23.446
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -29.253
Dist. restrs. and SS energy: 5.133 (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: 3
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -367.859569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.859569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.685788 (E_RNA)
where:
Base-Base interactions energy: -288.848
where: short stacking energy: -106.095
Base-Backbone interact. energy: -0.603
local terms energy: -92.234928
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -19.423
flat angles C4'-P-C4' energy: -19.101
flat angles P-C4'-P energy: -9.196
tors. eta vs tors. theta energy: -26.395
Dist. restrs. and SS energy: 13.826 (S_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: 320
Temperature: 0.900000
Total energy: -530.636970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.636970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.042982 (E_RNA)
where:
Base-Base interactions energy: -383.319
where: short stacking energy: -146.638
Base-Backbone interact. energy: -0.001
local terms energy: -147.723262
where:
bonds (distance) C4'-P energy: -27.416
bonds (distance) P-C4' energy: -25.310
flat angles C4'-P-C4' energy: -24.822
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -48.179
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -519.445963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.445963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.592738 (E_RNA)
where:
Base-Base interactions energy: -378.145
where: short stacking energy: -141.411
Base-Backbone interact. energy: -0.286
local terms energy: -141.161542
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -514.598579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.598579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.064085 (E_RNA)
where:
Base-Base interactions energy: -362.888
where: short stacking energy: -135.013
Base-Backbone interact. energy: -0.001
local terms energy: -152.175518
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -22.854
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -46.743
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: 4, replica: 4
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -510.989903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.989903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.324820 (E_RNA)
where:
Base-Base interactions energy: -372.021
where: short stacking energy: -134.236
Base-Backbone interact. energy: -0.041
local terms energy: -140.997287
where:
bonds (distance) C4'-P energy: -22.373
bonds (distance) P-C4' energy: -21.929
flat angles C4'-P-C4' energy: -27.987
flat angles P-C4'-P energy: -24.547
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 320
Temperature: 1.157143
Total energy: -436.702554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.702554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.035000 (E_RNA)
where:
Base-Base interactions energy: -314.541
where: short stacking energy: -120.304
Base-Backbone interact. energy: 2.030
local terms energy: -126.523851
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -23.019
flat angles C4'-P-C4' energy: -25.554
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -36.099
Dist. restrs. and SS energy: 2.332 (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: 8
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -413.804673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.804673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.931791 (E_RNA)
where:
Base-Base interactions energy: -305.690
where: short stacking energy: -107.973
Base-Backbone interact. energy: -0.198
local terms energy: -115.115014
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -19.110
flat angles C4'-P-C4' energy: -16.222
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -33.689
Dist. restrs. and SS energy: 7.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -381.238527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.238527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.310948 (E_RNA)
where:
Base-Base interactions energy: -277.994
where: short stacking energy: -95.785
Base-Backbone interact. energy: 4.552
local terms energy: -110.868989
where:
bonds (distance) C4'-P energy: -14.903
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -25.902
flat angles P-C4'-P energy: -16.883
tors. eta vs tors. theta energy: -31.989
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -353.005715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.005715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.626523 (E_RNA)
where:
Base-Base interactions energy: -254.182
where: short stacking energy: -86.302
Base-Backbone interact. energy: 0.816
local terms energy: -105.260714
where:
bonds (distance) C4'-P energy: -20.516
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -21.446
flat angles P-C4'-P energy: -11.935
tors. eta vs tors. theta energy: -24.143
Dist. restrs. and SS energy: 5.621 (S_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: 321
Temperature: 0.900000
Total energy: -533.820353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.820353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.103125 (E_RNA)
where:
Base-Base interactions energy: -380.876
where: short stacking energy: -147.652
Base-Backbone interact. energy: -0.000
local terms energy: -153.227274
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -520.921158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.921158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.244145 (E_RNA)
where:
Base-Base interactions energy: -371.727
where: short stacking energy: -141.318
Base-Backbone interact. energy: -0.002
local terms energy: -149.514977
where:
bonds (distance) C4'-P energy: -24.908
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -48.393
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.028571
Total energy: -516.298757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.298757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.623367 (E_RNA)
where:
Base-Base interactions energy: -364.031
where: short stacking energy: -139.806
Base-Backbone interact. energy: -0.004
local terms energy: -152.588070
where:
bonds (distance) C4'-P energy: -29.564
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -49.256
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: 4
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -510.453344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.453344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.046120 (E_RNA)
where:
Base-Base interactions energy: -355.442
where: short stacking energy: -135.407
Base-Backbone interact. energy: -0.042
local terms energy: -156.739043
where:
bonds (distance) C4'-P energy: -30.605
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -30.526
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -443.751549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.751549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.044826 (E_RNA)
where:
Base-Base interactions energy: -322.407
where: short stacking energy: -116.054
Base-Backbone interact. energy: -2.198
local terms energy: -120.439563
where:
bonds (distance) C4'-P energy: -19.788
bonds (distance) P-C4' energy: -25.375
flat angles C4'-P-C4' energy: -23.250
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -36.659
Dist. restrs. and SS energy: 1.293 (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: 8
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -402.043811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.043811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.788352 (E_RNA)
where:
Base-Base interactions energy: -297.200
where: short stacking energy: -100.801
Base-Backbone interact. energy: -0.121
local terms energy: -112.468093
where:
bonds (distance) C4'-P energy: -15.278
bonds (distance) P-C4' energy: -24.058
flat angles C4'-P-C4' energy: -22.241
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -30.665
Dist. restrs. and SS energy: 7.745 (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: 321
Temperature: 1.285714
Total energy: -376.039787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.039787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.388278 (E_RNA)
where:
Base-Base interactions energy: -280.851
where: short stacking energy: -101.434
Base-Backbone interact. energy: 4.610
local terms energy: -105.147452
where:
bonds (distance) C4'-P energy: -19.717
bonds (distance) P-C4' energy: -14.361
flat angles C4'-P-C4' energy: -20.478
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -29.184
Dist. restrs. and SS energy: 5.348 (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: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -343.949790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.949790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.921432 (E_RNA)
where:
Base-Base interactions energy: -254.959
where: short stacking energy: -87.502
Base-Backbone interact. energy: -0.176
local terms energy: -90.787311
where:
bonds (distance) C4'-P energy: -12.152
bonds (distance) P-C4' energy: -22.946
flat angles C4'-P-C4' energy: -21.950
flat angles P-C4'-P energy: -9.544
tors. eta vs tors. theta energy: -24.194
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: 1, replica: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -517.784375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.784375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.127422 (E_RNA)
where:
Base-Base interactions energy: -371.483
where: short stacking energy: -139.999
Base-Backbone interact. energy: -0.001
local terms energy: -146.643802
where:
bonds (distance) C4'-P energy: -20.557
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -530.439971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.439971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.499188 (E_RNA)
where:
Base-Base interactions energy: -378.554
where: short stacking energy: -148.683
Base-Backbone interact. energy: -0.001
local terms energy: -151.944469
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -22.507
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -519.275338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.275338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.775149 (E_RNA)
where:
Base-Base interactions energy: -367.552
where: short stacking energy: -140.740
Base-Backbone interact. energy: -0.148
local terms energy: -152.074795
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -29.458
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -46.736
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: 4, replica: 4
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -512.568856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.568856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.653470 (E_RNA)
where:
Base-Base interactions energy: -369.600
where: short stacking energy: -142.285
Base-Backbone interact. energy: -0.020
local terms energy: -144.013950
where:
bonds (distance) C4'-P energy: -22.220
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -444.687572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.687572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.029273 (E_RNA)
where:
Base-Base interactions energy: -316.449
where: short stacking energy: -116.856
Base-Backbone interact. energy: 0.119
local terms energy: -130.698655
where:
bonds (distance) C4'-P energy: -23.525
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -24.696
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -35.942
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -387.907859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.907859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.578445 (E_RNA)
where:
Base-Base interactions energy: -278.467
where: short stacking energy: -104.189
Base-Backbone interact. energy: -0.103
local terms energy: -119.863176
where:
bonds (distance) C4'-P energy: -22.483
bonds (distance) P-C4' energy: -21.861
flat angles C4'-P-C4' energy: -23.082
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -31.964
Dist. restrs. and SS energy: 7.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 322
Temperature: 1.285714
Total energy: -329.099765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.099765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.713136 (E_RNA)
where:
Base-Base interactions energy: -233.628
where: short stacking energy: -86.616
Base-Backbone interact. energy: -1.196
local terms energy: -105.888798
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -17.279
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -28.661
Dist. restrs. and SS energy: 11.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -347.934529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.934529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.906998 (E_RNA)
where:
Base-Base interactions energy: -265.894
where: short stacking energy: -97.458
Base-Backbone interact. energy: 1.381
local terms energy: -90.393832
where:
bonds (distance) C4'-P energy: -19.467
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -17.937
flat angles P-C4'-P energy: -9.861
tors. eta vs tors. theta energy: -25.951
Dist. restrs. and SS energy: 6.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -525.332607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.332607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.713280 (E_RNA)
where:
Base-Base interactions energy: -370.351
where: short stacking energy: -133.192
Base-Backbone interact. energy: -0.291
local terms energy: -155.071871
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -47.529
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: 7
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -526.808804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.808804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.234294 (E_RNA)
where:
Base-Base interactions energy: -387.033
where: short stacking energy: -149.419
Base-Backbone interact. energy: -0.001
local terms energy: -140.200559
where:
bonds (distance) C4'-P energy: -17.535
bonds (distance) P-C4' energy: -23.645
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -46.657
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: 2
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -504.489041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.489041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.122875 (E_RNA)
where:
Base-Base interactions energy: -359.976
where: short stacking energy: -139.389
Base-Backbone interact. energy: -0.231
local terms energy: -144.915069
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -26.151
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -500.949236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.949236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.453036 (E_RNA)
where:
Base-Base interactions energy: -368.414
where: short stacking energy: -142.014
Base-Backbone interact. energy: -0.006
local terms energy: -133.219783
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -26.597
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -46.476
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -442.515097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.515097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.389308 (E_RNA)
where:
Base-Base interactions energy: -312.838
where: short stacking energy: -110.568
Base-Backbone interact. energy: 3.512
local terms energy: -134.063355
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -36.058
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -350.102467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.102467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.341385 (E_RNA)
where:
Base-Base interactions energy: -265.422
where: short stacking energy: -96.923
Base-Backbone interact. energy: -0.256
local terms energy: -97.663373
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -18.030
flat angles C4'-P-C4' energy: -23.187
flat angles P-C4'-P energy: -6.107
tors. eta vs tors. theta energy: -27.844
Dist. restrs. and SS energy: 13.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -401.986541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.986541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.900665 (E_RNA)
where:
Base-Base interactions energy: -292.352
where: short stacking energy: -105.415
Base-Backbone interact. energy: -1.119
local terms energy: -120.685410
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -8.994
tors. eta vs tors. theta energy: -31.983
Dist. restrs. and SS energy: 9.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -337.046807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.046807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.958772 (E_RNA)
where:
Base-Base interactions energy: -235.779
where: short stacking energy: -83.638
Base-Backbone interact. energy: 1.928
local terms energy: -111.108264
where:
bonds (distance) C4'-P energy: -22.830
bonds (distance) P-C4' energy: -29.017
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -11.653
tors. eta vs tors. theta energy: -27.807
Dist. restrs. and SS energy: 7.912 (S_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: 324
Temperature: 0.900000
Total energy: -529.182719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.182719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.700251 (E_RNA)
where:
Base-Base interactions energy: -384.009
where: short stacking energy: -146.064
Base-Backbone interact. energy: -0.002
local terms energy: -145.689720
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -25.706
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -46.263
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: 5
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -518.275592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.275592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.345068 (E_RNA)
where:
Base-Base interactions energy: -371.445
where: short stacking energy: -137.074
Base-Backbone interact. energy: -0.021
local terms energy: -146.879034
where:
bonds (distance) C4'-P energy: -25.073
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -525.503579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.503579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.889609 (E_RNA)
where:
Base-Base interactions energy: -376.381
where: short stacking energy: -146.080
Base-Backbone interact. energy: -0.003
local terms energy: -149.505308
where:
bonds (distance) C4'-P energy: -22.974
bonds (distance) P-C4' energy: -24.626
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -47.613
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: 4, replica: 4
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -511.760676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.760676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.039367 (E_RNA)
where:
Base-Base interactions energy: -382.837
where: short stacking energy: -147.692
Base-Backbone interact. energy: -0.001
local terms energy: -129.264345
where:
bonds (distance) C4'-P energy: -17.074
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -26.792
flat angles P-C4'-P energy: -14.392
tors. eta vs tors. theta energy: -47.978
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 324
Temperature: 1.157143
Total energy: -455.799985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.799985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.250341 (E_RNA)
where:
Base-Base interactions energy: -338.880
where: short stacking energy: -121.996
Base-Backbone interact. energy: 4.819
local terms energy: -122.189347
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -20.792
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -14.343
tors. eta vs tors. theta energy: -39.140
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: 6, replica: 3
=====================================
Write number: 324
Temperature: 1.221429
Total energy: -355.037320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.037320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.586781 (E_RNA)
where:
Base-Base interactions energy: -255.591
where: short stacking energy: -93.829
Base-Backbone interact. energy: 1.076
local terms energy: -107.071880
where:
bonds (distance) C4'-P energy: -21.915
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -22.342
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -24.995
Dist. restrs. and SS energy: 6.549 (S_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: 324
Temperature: 1.285714
Total energy: -388.947024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.947024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.955141 (E_RNA)
where:
Base-Base interactions energy: -266.260
where: short stacking energy: -90.588
Base-Backbone interact. energy: -0.899
local terms energy: -129.545221
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -13.258
tors. eta vs tors. theta energy: -34.363
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -347.021238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.021238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.719308 (E_RNA)
where:
Base-Base interactions energy: -252.673
where: short stacking energy: -88.932
Base-Backbone interact. energy: -1.553
local terms energy: -97.493717
where:
bonds (distance) C4'-P energy: -18.493
bonds (distance) P-C4' energy: -13.342
flat angles C4'-P-C4' energy: -21.974
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -28.462
Dist. restrs. and SS energy: 4.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -521.330594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.330594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.640676 (E_RNA)
where:
Base-Base interactions energy: -378.970
where: short stacking energy: -142.953
Base-Backbone interact. energy: -0.014
local terms energy: -142.656482
where:
bonds (distance) C4'-P energy: -23.592
bonds (distance) P-C4' energy: -31.544
flat angles C4'-P-C4' energy: -26.159
flat angles P-C4'-P energy: -14.164
tors. eta vs tors. theta energy: -47.197
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: 325
Temperature: 0.964286
Total energy: -525.539839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.539839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.714947 (E_RNA)
where:
Base-Base interactions energy: -385.078
where: short stacking energy: -144.431
Base-Backbone interact. energy: -0.002
local terms energy: -140.635161
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -21.854
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -43.380
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -510.071539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.071539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.360066 (E_RNA)
where:
Base-Base interactions energy: -365.813
where: short stacking energy: -144.334
Base-Backbone interact. energy: 0.795
local terms energy: -146.342521
where:
bonds (distance) C4'-P energy: -22.628
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -26.180
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -506.118227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.118227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.308311 (E_RNA)
where:
Base-Base interactions energy: -365.747
where: short stacking energy: -136.520
Base-Backbone interact. energy: -0.290
local terms energy: -140.463399
where:
bonds (distance) C4'-P energy: -19.481
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -45.670
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -455.606203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.606203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.197585 (E_RNA)
where:
Base-Base interactions energy: -328.123
where: short stacking energy: -115.498
Base-Backbone interact. energy: 0.191
local terms energy: -128.265857
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -22.236
flat angles C4'-P-C4' energy: -25.780
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -37.571
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -393.331353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.331353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.910497 (E_RNA)
where:
Base-Base interactions energy: -297.396
where: short stacking energy: -109.577
Base-Backbone interact. energy: 0.338
local terms energy: -109.026488
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -24.871
flat angles C4'-P-C4' energy: -20.388
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -33.354
Dist. restrs. and SS energy: 9.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.174 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 325
Temperature: 1.285714
Total energy: -333.787492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.787492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.616603 (E_RNA)
where:
Base-Base interactions energy: -244.947
where: short stacking energy: -83.421
Base-Backbone interact. energy: -0.539
local terms energy: -101.130727
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -18.214
flat angles C4'-P-C4' energy: -21.212
flat angles P-C4'-P energy: -12.915
tors. eta vs tors. theta energy: -28.130
Dist. restrs. and SS energy: 12.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -345.889690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.889690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.232369 (E_RNA)
where:
Base-Base interactions energy: -251.190
where: short stacking energy: -78.453
Base-Backbone interact. energy: 1.751
local terms energy: -106.793488
where:
bonds (distance) C4'-P energy: -8.207
bonds (distance) P-C4' energy: -26.076
flat angles C4'-P-C4' energy: -23.028
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -28.310
Dist. restrs. and SS energy: 10.343 (S_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: 326
Temperature: 0.900000
Total energy: -529.845498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.845498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.024135 (E_RNA)
where:
Base-Base interactions energy: -382.217
where: short stacking energy: -146.253
Base-Backbone interact. energy: -0.005
local terms energy: -147.802159
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -48.423
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: 326
Temperature: 0.964286
Total energy: -520.018064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.018064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.555076 (E_RNA)
where:
Base-Base interactions energy: -367.826
where: short stacking energy: -137.622
Base-Backbone interact. energy: -0.001
local terms energy: -152.728132
where:
bonds (distance) C4'-P energy: -28.824
bonds (distance) P-C4' energy: -26.279
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -23.195
tors. eta vs tors. theta energy: -45.332
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -526.991773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.991773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.078523 (E_RNA)
where:
Base-Base interactions energy: -382.303
where: short stacking energy: -146.517
Base-Backbone interact. energy: -0.002
local terms energy: -144.773841
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -44.720
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -509.218817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.218817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.727755 (E_RNA)
where:
Base-Base interactions energy: -364.822
where: short stacking energy: -141.910
Base-Backbone interact. energy: -0.012
local terms energy: -144.893701
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -45.618
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -452.458436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.458436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.170601 (E_RNA)
where:
Base-Base interactions energy: -335.703
where: short stacking energy: -119.188
Base-Backbone interact. energy: -0.567
local terms energy: -117.900485
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -14.417
flat angles C4'-P-C4' energy: -27.686
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -34.991
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -408.136150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.136150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.190485 (E_RNA)
where:
Base-Base interactions energy: -305.020
where: short stacking energy: -107.421
Base-Backbone interact. energy: -0.602
local terms energy: -106.241213
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -20.223
flat angles C4'-P-C4' energy: -20.460
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -26.655
Dist. restrs. and SS energy: 3.054 (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: 1
=====================================
Write number: 326
Temperature: 1.285714
Total energy: -348.084806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.084806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.336315 (E_RNA)
where:
Base-Base interactions energy: -243.969
where: short stacking energy: -90.224
Base-Backbone interact. energy: -0.269
local terms energy: -118.098738
where:
bonds (distance) C4'-P energy: -18.054
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -27.480
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -24.680
Dist. restrs. and SS energy: 14.252 (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: 326
Temperature: 1.350000
Total energy: -314.756180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.756180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.760904 (E_RNA)
where:
Base-Base interactions energy: -229.757
where: short stacking energy: -91.049
Base-Backbone interact. energy: -0.550
local terms energy: -98.454240
where:
bonds (distance) C4'-P energy: -23.051
bonds (distance) P-C4' energy: -20.126
flat angles C4'-P-C4' energy: -14.200
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -28.834
Dist. restrs. and SS energy: 14.005 (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: 327
Temperature: 0.900000
Total energy: -522.901616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.147047 (E_RNA)
where:
Base-Base interactions energy: -378.740
where: short stacking energy: -139.145
Base-Backbone interact. energy: -0.001
local terms energy: -144.405902
where:
bonds (distance) C4'-P energy: -15.094
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -26.923
tors. eta vs tors. theta energy: -45.478
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -523.566595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.566595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.848178 (E_RNA)
where:
Base-Base interactions energy: -374.256
where: short stacking energy: -145.962
Base-Backbone interact. energy: -0.001
local terms energy: -149.911434
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -48.066
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -520.067466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.067466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.354294 (E_RNA)
where:
Base-Base interactions energy: -377.970
where: short stacking energy: -142.741
Base-Backbone interact. energy: -0.008
local terms energy: -142.376942
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -45.845
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: 2
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -503.914615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.914615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.435191 (E_RNA)
where:
Base-Base interactions energy: -366.151
where: short stacking energy: -136.113
Base-Backbone interact. energy: -0.039
local terms energy: -138.244582
where:
bonds (distance) C4'-P energy: -19.082
bonds (distance) P-C4' energy: -25.280
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -46.112
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -463.487203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.487203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.188562 (E_RNA)
where:
Base-Base interactions energy: -325.735
where: short stacking energy: -121.712
Base-Backbone interact. energy: 0.041
local terms energy: -138.494964
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -18.306
tors. eta vs tors. theta energy: -36.258
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -407.368261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.368261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.358854 (E_RNA)
where:
Base-Base interactions energy: -303.509
where: short stacking energy: -107.945
Base-Backbone interact. energy: -0.780
local terms energy: -108.607952
where:
bonds (distance) C4'-P energy: -14.421
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -24.503
flat angles P-C4'-P energy: -16.425
tors. eta vs tors. theta energy: -32.658
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -344.113789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.113789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.691520 (E_RNA)
where:
Base-Base interactions energy: -260.623
where: short stacking energy: -90.991
Base-Backbone interact. energy: 0.156
local terms energy: -92.224654
where:
bonds (distance) C4'-P energy: -19.954
bonds (distance) P-C4' energy: -26.878
flat angles C4'-P-C4' energy: -22.400
flat angles P-C4'-P energy: -2.247
tors. eta vs tors. theta energy: -20.746
Dist. restrs. and SS energy: 8.578 (S_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: 327
Temperature: 1.350000
Total energy: -322.293969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.293969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.373024 (E_RNA)
where:
Base-Base interactions energy: -251.779
where: short stacking energy: -88.467
Base-Backbone interact. energy: -0.902
local terms energy: -90.691873
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -12.020
flat angles P-C4'-P energy: -8.812
tors. eta vs tors. theta energy: -20.054
Dist. restrs. and SS energy: 21.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -528.145502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.145502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.561934 (E_RNA)
where:
Base-Base interactions energy: -380.108
where: short stacking energy: -142.353
Base-Backbone interact. energy: -0.123
local terms energy: -148.790104
where:
bonds (distance) C4'-P energy: -27.979
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -48.208
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -512.107074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.107074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.886186 (E_RNA)
where:
Base-Base interactions energy: -372.282
where: short stacking energy: -140.444
Base-Backbone interact. energy: -0.003
local terms energy: -140.601025
where:
bonds (distance) C4'-P energy: -19.624
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -16.711
tors. eta vs tors. theta energy: -48.154
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: 3, replica: 2
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -514.601561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.601561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.115964 (E_RNA)
where:
Base-Base interactions energy: -358.644
where: short stacking energy: -136.018
Base-Backbone interact. energy: -0.385
local terms energy: -156.086152
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -46.385
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: 4, replica: 5
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -487.516430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.516430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.726333 (E_RNA)
where:
Base-Base interactions energy: -350.722
where: short stacking energy: -128.865
Base-Backbone interact. energy: -0.045
local terms energy: -137.958527
where:
bonds (distance) C4'-P energy: -24.097
bonds (distance) P-C4' energy: -21.992
flat angles C4'-P-C4' energy: -25.677
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -43.530
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: 5, replica: 6
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -451.252972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.540475 (E_RNA)
where:
Base-Base interactions energy: -328.317
where: short stacking energy: -120.345
Base-Backbone interact. energy: -0.903
local terms energy: -123.320109
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -17.257
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -35.575
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -413.039519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.039519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.830097 (E_RNA)
where:
Base-Base interactions energy: -300.416
where: short stacking energy: -104.628
Base-Backbone interact. energy: -1.470
local terms energy: -116.406258
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -15.627
flat angles C4'-P-C4' energy: -26.536
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -33.933
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -339.580841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.580841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.075008 (E_RNA)
where:
Base-Base interactions energy: -269.673
where: short stacking energy: -99.032
Base-Backbone interact. energy: -0.088
local terms energy: -78.314202
where:
bonds (distance) C4'-P energy: -7.739
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -14.581
flat angles P-C4'-P energy: -6.597
tors. eta vs tors. theta energy: -24.993
Dist. restrs. and SS energy: 8.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -326.368319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.368319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.260094 (E_RNA)
where:
Base-Base interactions energy: -237.507
where: short stacking energy: -89.853
Base-Backbone interact. energy: 2.402
local terms energy: -103.155119
where:
bonds (distance) C4'-P energy: -20.260
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -11.636
tors. eta vs tors. theta energy: -22.998
Dist. restrs. and SS energy: 11.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -521.787047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.787047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.016485 (E_RNA)
where:
Base-Base interactions energy: -376.390
where: short stacking energy: -134.064
Base-Backbone interact. energy: -0.004
local terms energy: -145.622019
where:
bonds (distance) C4'-P energy: -17.832
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -46.895
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -520.189977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.189977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.403664 (E_RNA)
where:
Base-Base interactions energy: -369.765
where: short stacking energy: -136.209
Base-Backbone interact. energy: -0.014
local terms energy: -150.624655
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -46.540
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -513.106262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.106262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.496532 (E_RNA)
where:
Base-Base interactions energy: -370.564
where: short stacking energy: -139.738
Base-Backbone interact. energy: -0.112
local terms energy: -142.820572
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -24.616
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -45.114
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: 5
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -496.412115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.412115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.660937 (E_RNA)
where:
Base-Base interactions energy: -356.439
where: short stacking energy: -127.891
Base-Backbone interact. energy: -0.001
local terms energy: -140.220895
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -46.627
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: 6
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -466.990280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.990280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.559829 (E_RNA)
where:
Base-Base interactions energy: -340.426
where: short stacking energy: -126.871
Base-Backbone interact. energy: -0.027
local terms energy: -127.106777
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -23.981
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -35.601
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -383.604314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.604314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.614822 (E_RNA)
where:
Base-Base interactions energy: -284.259
where: short stacking energy: -103.504
Base-Backbone interact. energy: -1.681
local terms energy: -103.561186
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -13.046
flat angles C4'-P-C4' energy: -24.589
flat angles P-C4'-P energy: -7.480
tors. eta vs tors. theta energy: -33.074
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -351.956267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.956267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.378023 (E_RNA)
where:
Base-Base interactions energy: -266.089
where: short stacking energy: -95.617
Base-Backbone interact. energy: -0.223
local terms energy: -94.066746
where:
bonds (distance) C4'-P energy: -21.062
bonds (distance) P-C4' energy: -13.324
flat angles C4'-P-C4' energy: -25.101
flat angles P-C4'-P energy: -10.491
tors. eta vs tors. theta energy: -24.089
Dist. restrs. and SS energy: 8.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -325.158059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.158059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.162283 (E_RNA)
where:
Base-Base interactions energy: -241.336
where: short stacking energy: -87.577
Base-Backbone interact. energy: 2.868
local terms energy: -98.695019
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -20.912
flat angles C4'-P-C4' energy: -17.960
flat angles P-C4'-P energy: -15.442
tors. eta vs tors. theta energy: -20.560
Dist. restrs. and SS energy: 12.004 (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: 4
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -522.568534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.568534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.058882 (E_RNA)
where:
Base-Base interactions energy: -378.390
where: short stacking energy: -148.748
Base-Backbone interact. energy: -0.002
local terms energy: -144.666466
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -28.952
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -44.972
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: 2
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -532.728208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.728208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.827466 (E_RNA)
where:
Base-Base interactions energy: -378.287
where: short stacking energy: -144.197
Base-Backbone interact. energy: -0.004
local terms energy: -154.536625
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -19.316
tors. eta vs tors. theta energy: -48.730
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: 7
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -511.346522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.346522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.520838 (E_RNA)
where:
Base-Base interactions energy: -367.550
where: short stacking energy: -138.926
Base-Backbone interact. energy: -0.036
local terms energy: -143.934831
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -23.163
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -44.648
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -500.610618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.610618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.509898 (E_RNA)
where:
Base-Base interactions energy: -354.647
where: short stacking energy: -131.379
Base-Backbone interact. energy: -0.001
local terms energy: -146.862357
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -25.315
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -23.740
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -464.022927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.022927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.709289 (E_RNA)
where:
Base-Base interactions energy: -334.037
where: short stacking energy: -124.979
Base-Backbone interact. energy: 1.168
local terms energy: -131.839889
where:
bonds (distance) C4'-P energy: -12.756
bonds (distance) P-C4' energy: -30.930
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -35.441
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: 6, replica: 8
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -422.474043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.474043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.074802 (E_RNA)
where:
Base-Base interactions energy: -317.354
where: short stacking energy: -111.272
Base-Backbone interact. energy: -0.169
local terms energy: -112.551022
where:
bonds (distance) C4'-P energy: -22.718
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -19.838
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -34.043
Dist. restrs. and SS energy: 7.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -359.355064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.355064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.848920 (E_RNA)
where:
Base-Base interactions energy: -252.925
where: short stacking energy: -88.221
Base-Backbone interact. energy: 2.863
local terms energy: -123.786603
where:
bonds (distance) C4'-P energy: -24.573
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -23.534
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -25.494
Dist. restrs. and SS energy: 14.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -321.287019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.287019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.491435 (E_RNA)
where:
Base-Base interactions energy: -227.296
where: short stacking energy: -85.243
Base-Backbone interact. energy: 0.265
local terms energy: -101.460853
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -22.591
flat angles C4'-P-C4' energy: -22.581
flat angles P-C4'-P energy: -7.050
tors. eta vs tors. theta energy: -21.841
Dist. restrs. and SS energy: 7.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -524.216707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.216707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.379850 (E_RNA)
where:
Base-Base interactions energy: -375.368
where: short stacking energy: -141.772
Base-Backbone interact. energy: -0.005
local terms energy: -149.006489
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -46.722
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -522.127366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.127366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.347509 (E_RNA)
where:
Base-Base interactions energy: -374.228
where: short stacking energy: -143.411
Base-Backbone interact. energy: -0.012
local terms energy: -148.107956
where:
bonds (distance) C4'-P energy: -20.172
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -47.681
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -522.488190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.488190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.991759 (E_RNA)
where:
Base-Base interactions energy: -368.832
where: short stacking energy: -143.310
Base-Backbone interact. energy: -0.059
local terms energy: -154.100957
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -450.075120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.075120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.316376 (E_RNA)
where:
Base-Base interactions energy: -330.910
where: short stacking energy: -120.137
Base-Backbone interact. energy: -0.500
local terms energy: -119.907241
where:
bonds (distance) C4'-P energy: -17.334
bonds (distance) P-C4' energy: -24.034
flat angles C4'-P-C4' energy: -24.232
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -37.290
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -496.969513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.969513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.878394 (E_RNA)
where:
Base-Base interactions energy: -357.587
where: short stacking energy: -133.918
Base-Backbone interact. energy: -0.001
local terms energy: -140.289642
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -15.071
tors. eta vs tors. theta energy: -46.900
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -413.231740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.231740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.036444 (E_RNA)
where:
Base-Base interactions energy: -302.774
where: short stacking energy: -115.103
Base-Backbone interact. energy: 1.219
local terms energy: -116.689668
where:
bonds (distance) C4'-P energy: -22.333
bonds (distance) P-C4' energy: -19.158
flat angles C4'-P-C4' energy: -25.993
flat angles P-C4'-P energy: -18.237
tors. eta vs tors. theta energy: -30.969
Dist. restrs. and SS energy: 4.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -338.148903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.148903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.041802 (E_RNA)
where:
Base-Base interactions energy: -250.600
where: short stacking energy: -92.497
Base-Backbone interact. energy: -0.507
local terms energy: -91.934750
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -16.373
flat angles P-C4'-P energy: -7.628
tors. eta vs tors. theta energy: -24.627
Dist. restrs. and SS energy: 4.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -332.815708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.815708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.683817 (E_RNA)
where:
Base-Base interactions energy: -243.901
where: short stacking energy: -82.420
Base-Backbone interact. energy: -0.437
local terms energy: -97.345916
where:
bonds (distance) C4'-P energy: -20.897
bonds (distance) P-C4' energy: -22.403
flat angles C4'-P-C4' energy: -23.721
flat angles P-C4'-P energy: -7.964
tors. eta vs tors. theta energy: -22.361
Dist. restrs. and SS energy: 8.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -534.029422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.029422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.572399 (E_RNA)
where:
Base-Base interactions energy: -382.590
where: short stacking energy: -150.012
Base-Backbone interact. energy: -0.004
local terms energy: -151.978903
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -520.937650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.937650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.444879 (E_RNA)
where:
Base-Base interactions energy: -373.156
where: short stacking energy: -139.097
Base-Backbone interact. energy: -0.004
local terms energy: -148.299661
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -47.289
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -519.305687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.305687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.746720 (E_RNA)
where:
Base-Base interactions energy: -363.886
where: short stacking energy: -138.796
Base-Backbone interact. energy: -0.001
local terms energy: -155.859659
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -31.692
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -460.796330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.796330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.610602 (E_RNA)
where:
Base-Base interactions energy: -334.315
where: short stacking energy: -123.171
Base-Backbone interact. energy: -0.706
local terms energy: -126.589435
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -22.919
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -34.345
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 332
Temperature: 1.157143
Total energy: -495.192035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.192035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.745507 (E_RNA)
where:
Base-Base interactions energy: -359.109
where: short stacking energy: -137.552
Base-Backbone interact. energy: -0.470
local terms energy: -136.166210
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -20.361
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -412.737618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.737618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.595442 (E_RNA)
where:
Base-Base interactions energy: -291.250
where: short stacking energy: -111.047
Base-Backbone interact. energy: -0.891
local terms energy: -128.453982
where:
bonds (distance) C4'-P energy: -21.411
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -23.351
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -33.612
Dist. restrs. and SS energy: 7.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -348.976933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.976933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.927390 (E_RNA)
where:
Base-Base interactions energy: -248.893
where: short stacking energy: -74.919
Base-Backbone interact. energy: 0.365
local terms energy: -104.398942
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -23.511
flat angles P-C4'-P energy: -12.553
tors. eta vs tors. theta energy: -22.268
Dist. restrs. and SS energy: 3.950 (S_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: 332
Temperature: 1.350000
Total energy: -339.669546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.669546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.000750 (E_RNA)
where:
Base-Base interactions energy: -251.056
where: short stacking energy: -82.675
Base-Backbone interact. energy: -0.186
local terms energy: -97.758782
where:
bonds (distance) C4'-P energy: -15.826
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -20.537
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -25.168
Dist. restrs. and SS energy: 9.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -533.810690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.810690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.201810 (E_RNA)
where:
Base-Base interactions energy: -382.988
where: short stacking energy: -147.173
Base-Backbone interact. energy: -0.001
local terms energy: -151.213697
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -23.630
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -47.517
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -513.588763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.588763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.790902 (E_RNA)
where:
Base-Base interactions energy: -368.056
where: short stacking energy: -138.129
Base-Backbone interact. energy: -0.007
local terms energy: -145.734912
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -27.867
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -47.649
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -512.994758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.994758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.313047 (E_RNA)
where:
Base-Base interactions energy: -368.385
where: short stacking energy: -136.751
Base-Backbone interact. energy: -0.002
local terms energy: -144.926411
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -480.255030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.255030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.477918 (E_RNA)
where:
Base-Base interactions energy: -345.298
where: short stacking energy: -127.559
Base-Backbone interact. energy: -0.418
local terms energy: -134.762400
where:
bonds (distance) C4'-P energy: -23.066
bonds (distance) P-C4' energy: -17.564
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -47.605
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: 333
Temperature: 1.157143
Total energy: -452.628403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.628403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.683260 (E_RNA)
where:
Base-Base interactions energy: -334.197
where: short stacking energy: -124.364
Base-Backbone interact. energy: -0.595
local terms energy: -118.891237
where:
bonds (distance) C4'-P energy: -17.727
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -18.525
tors. eta vs tors. theta energy: -37.826
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -353.709039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.709039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.211946 (E_RNA)
where:
Base-Base interactions energy: -269.574
where: short stacking energy: -92.072
Base-Backbone interact. energy: 6.254
local terms energy: -94.891490
where:
bonds (distance) C4'-P energy: -15.683
bonds (distance) P-C4' energy: -11.132
flat angles C4'-P-C4' energy: -20.122
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -26.555
Dist. restrs. and SS energy: 4.503 (S_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: 333
Temperature: 1.285714
Total energy: -398.958960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.958960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.930457 (E_RNA)
where:
Base-Base interactions energy: -294.668
where: short stacking energy: -101.091
Base-Backbone interact. energy: 4.047
local terms energy: -112.309279
where:
bonds (distance) C4'-P energy: -21.393
bonds (distance) P-C4' energy: -23.136
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -15.608
tors. eta vs tors. theta energy: -31.295
Dist. restrs. and SS energy: 3.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -309.224528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.224528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.914362 (E_RNA)
where:
Base-Base interactions energy: -234.973
where: short stacking energy: -77.003
Base-Backbone interact. energy: 1.403
local terms energy: -80.344597
where:
bonds (distance) C4'-P energy: -12.188
bonds (distance) P-C4' energy: -9.287
flat angles C4'-P-C4' energy: -21.043
flat angles P-C4'-P energy: -12.106
tors. eta vs tors. theta energy: -25.721
Dist. restrs. and SS energy: 4.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -528.857948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.857948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.351345 (E_RNA)
where:
Base-Base interactions energy: -379.800
where: short stacking energy: -146.048
Base-Backbone interact. energy: -0.576
local terms energy: -148.974921
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -22.084
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -520.926863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.926863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.292874 (E_RNA)
where:
Base-Base interactions energy: -375.983
where: short stacking energy: -140.567
Base-Backbone interact. energy: -0.002
local terms energy: -145.308587
where:
bonds (distance) C4'-P energy: -24.883
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -25.150
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -45.634
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -514.896792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.896792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.245749 (E_RNA)
where:
Base-Base interactions energy: -363.057
where: short stacking energy: -135.372
Base-Backbone interact. energy: -0.006
local terms energy: -152.182808
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -506.292129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.292129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.681807 (E_RNA)
where:
Base-Base interactions energy: -358.260
where: short stacking energy: -141.022
Base-Backbone interact. energy: -0.020
local terms energy: -148.402194
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -25.355
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -44.988
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: 6
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -458.428662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.428662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.315023 (E_RNA)
where:
Base-Base interactions energy: -330.700
where: short stacking energy: -118.098
Base-Backbone interact. energy: 1.509
local terms energy: -130.124132
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -22.515
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -16.963
tors. eta vs tors. theta energy: -38.027
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -367.721299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.721299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.792359 (E_RNA)
where:
Base-Base interactions energy: -264.634
where: short stacking energy: -84.955
Base-Backbone interact. energy: 0.241
local terms energy: -109.399332
where:
bonds (distance) C4'-P energy: -17.196
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -19.081
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -26.351
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -382.430662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.430662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.158474 (E_RNA)
where:
Base-Base interactions energy: -287.252
where: short stacking energy: -97.992
Base-Backbone interact. energy: 1.321
local terms energy: -103.645238
where:
bonds (distance) C4'-P energy: -13.699
bonds (distance) P-C4' energy: -22.876
flat angles C4'-P-C4' energy: -17.275
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -32.768
Dist. restrs. and SS energy: 6.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -313.485322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.485322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.338607 (E_RNA)
where:
Base-Base interactions energy: -219.486
where: short stacking energy: -75.043
Base-Backbone interact. energy: 0.644
local terms energy: -110.496306
where:
bonds (distance) C4'-P energy: -22.954
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -9.050
tors. eta vs tors. theta energy: -21.361
Dist. restrs. and SS energy: 15.853 (S_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: 335
Temperature: 0.900000
Total energy: -524.254588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.254588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.549268 (E_RNA)
where:
Base-Base interactions energy: -375.440
where: short stacking energy: -142.327
Base-Backbone interact. energy: -0.021
local terms energy: -149.089192
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -23.438
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -45.285
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: 335
Temperature: 0.964286
Total energy: -515.254387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.254387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.586406 (E_RNA)
where:
Base-Base interactions energy: -371.418
where: short stacking energy: -142.252
Base-Backbone interact. energy: -0.038
local terms energy: -144.129605
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -516.099746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.099746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.320644 (E_RNA)
where:
Base-Base interactions energy: -372.604
where: short stacking energy: -140.959
Base-Backbone interact. energy: -0.638
local terms energy: -143.078445
where:
bonds (distance) C4'-P energy: -21.485
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -25.707
tors. eta vs tors. theta energy: -43.950
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -503.918033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.918033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.458864 (E_RNA)
where:
Base-Base interactions energy: -360.918
where: short stacking energy: -139.030
Base-Backbone interact. energy: -0.008
local terms energy: -143.532357
where:
bonds (distance) C4'-P energy: -22.226
bonds (distance) P-C4' energy: -27.479
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -46.416
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: 5, replica: 6
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -441.401518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.401518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.268917 (E_RNA)
where:
Base-Base interactions energy: -330.982
where: short stacking energy: -118.052
Base-Backbone interact. energy: 2.795
local terms energy: -115.081815
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -21.709
flat angles C4'-P-C4' energy: -25.106
flat angles P-C4'-P energy: -11.637
tors. eta vs tors. theta energy: -36.915
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: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -386.905040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.905040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.841923 (E_RNA)
where:
Base-Base interactions energy: -294.530
where: short stacking energy: -105.011
Base-Backbone interact. energy: -0.370
local terms energy: -99.446010
where:
bonds (distance) C4'-P energy: -16.256
bonds (distance) P-C4' energy: -14.495
flat angles C4'-P-C4' energy: -21.665
flat angles P-C4'-P energy: -11.695
tors. eta vs tors. theta energy: -35.336
Dist. restrs. and SS energy: 5.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 335
Temperature: 1.285714
Total energy: -353.777166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.777166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.630461 (E_RNA)
where:
Base-Base interactions energy: -272.100
where: short stacking energy: -92.108
Base-Backbone interact. energy: 1.747
local terms energy: -89.276890
where:
bonds (distance) C4'-P energy: -10.162
bonds (distance) P-C4' energy: -20.419
flat angles C4'-P-C4' energy: -16.936
flat angles P-C4'-P energy: -15.551
tors. eta vs tors. theta energy: -26.210
Dist. restrs. and SS energy: 5.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -337.095239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.095239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.715804 (E_RNA)
where:
Base-Base interactions energy: -246.210
where: short stacking energy: -94.189
Base-Backbone interact. energy: -0.388
local terms energy: -100.117442
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -17.574
flat angles C4'-P-C4' energy: -22.798
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -23.507
Dist. restrs. and SS energy: 9.621 (S_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: 336
Temperature: 0.900000
Total energy: -527.658456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.658456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.014719 (E_RNA)
where:
Base-Base interactions energy: -376.433
where: short stacking energy: -142.850
Base-Backbone interact. energy: -0.014
local terms energy: -151.567673
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -48.556
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: 2
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -528.302893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.302893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.536468 (E_RNA)
where:
Base-Base interactions energy: -376.022
where: short stacking energy: -140.938
Base-Backbone interact. energy: 0.292
local terms energy: -152.806831
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -510.966403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.966403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.512888 (E_RNA)
where:
Base-Base interactions energy: -367.204
where: short stacking energy: -142.784
Base-Backbone interact. energy: -0.001
local terms energy: -144.307321
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -18.255
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -45.313
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -512.886620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.886620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.248912 (E_RNA)
where:
Base-Base interactions energy: -372.015
where: short stacking energy: -141.560
Base-Backbone interact. energy: -0.001
local terms energy: -141.233290
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -26.642
flat angles C4'-P-C4' energy: -24.585
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -47.068
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: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -405.018096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.018096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.408657 (E_RNA)
where:
Base-Base interactions energy: -297.276
where: short stacking energy: -106.457
Base-Backbone interact. energy: -0.299
local terms energy: -115.834087
where:
bonds (distance) C4'-P energy: -19.354
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -20.295
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -32.460
Dist. restrs. and SS energy: 8.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -442.468512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.468512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.619393 (E_RNA)
where:
Base-Base interactions energy: -322.140
where: short stacking energy: -116.916
Base-Backbone interact. energy: -0.784
local terms energy: -120.695400
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -23.691
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -7.929
tors. eta vs tors. theta energy: -38.195
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -327.343243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.343243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.129485 (E_RNA)
where:
Base-Base interactions energy: -232.733
where: short stacking energy: -83.412
Base-Backbone interact. energy: -0.193
local terms energy: -103.203393
where:
bonds (distance) C4'-P energy: -16.236
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -25.879
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -21.441
Dist. restrs. and SS energy: 8.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -354.509916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.509916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.547506 (E_RNA)
where:
Base-Base interactions energy: -279.481
where: short stacking energy: -98.412
Base-Backbone interact. energy: -0.300
local terms energy: -79.766884
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -10.183
flat angles C4'-P-C4' energy: -21.927
flat angles P-C4'-P energy: -9.537
tors. eta vs tors. theta energy: -22.690
Dist. restrs. and SS energy: 5.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -530.691528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.691528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.398411 (E_RNA)
where:
Base-Base interactions energy: -379.200
where: short stacking energy: -144.912
Base-Backbone interact. energy: -0.007
local terms energy: -152.191684
where:
bonds (distance) C4'-P energy: -28.796
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -46.086
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: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -531.194964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.194964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.448574 (E_RNA)
where:
Base-Base interactions energy: -382.593
where: short stacking energy: -150.257
Base-Backbone interact. energy: -0.002
local terms energy: -148.853465
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -19.444
tors. eta vs tors. theta energy: -45.970
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -514.546168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.546168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.380744 (E_RNA)
where:
Base-Base interactions energy: -376.493
where: short stacking energy: -141.464
Base-Backbone interact. energy: -0.004
local terms energy: -138.980016
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -19.592
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -46.999
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -519.400046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.400046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.105502 (E_RNA)
where:
Base-Base interactions energy: -365.064
where: short stacking energy: -139.845
Base-Backbone interact. energy: -0.001
local terms energy: -155.041109
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -48.200
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -421.464905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.464905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.288513 (E_RNA)
where:
Base-Base interactions energy: -318.753
where: short stacking energy: -112.781
Base-Backbone interact. energy: -0.080
local terms energy: -107.455981
where:
bonds (distance) C4'-P energy: -17.683
bonds (distance) P-C4' energy: -23.511
flat angles C4'-P-C4' energy: -22.398
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -34.279
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -453.363876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.363876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.768645 (E_RNA)
where:
Base-Base interactions energy: -333.459
where: short stacking energy: -121.788
Base-Backbone interact. energy: -0.082
local terms energy: -121.227510
where:
bonds (distance) C4'-P energy: -23.346
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -35.439
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -339.749697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.749697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.871823 (E_RNA)
where:
Base-Base interactions energy: -265.421
where: short stacking energy: -86.372
Base-Backbone interact. energy: 3.701
local terms energy: -82.151937
where:
bonds (distance) C4'-P energy: -12.692
bonds (distance) P-C4' energy: -10.276
flat angles C4'-P-C4' energy: -18.220
flat angles P-C4'-P energy: -16.761
tors. eta vs tors. theta energy: -24.203
Dist. restrs. and SS energy: 4.122 (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: 1
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -353.775257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.775257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.512306 (E_RNA)
where:
Base-Base interactions energy: -257.161
where: short stacking energy: -88.444
Base-Backbone interact. energy: -0.137
local terms energy: -104.214020
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -19.329
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -24.371
Dist. restrs. and SS energy: 7.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -540.355560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.355560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.614402 (E_RNA)
where:
Base-Base interactions energy: -388.363
where: short stacking energy: -149.395
Base-Backbone interact. energy: -0.001
local terms energy: -152.250977
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -21.850
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -47.095
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -526.940407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.940407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.445293 (E_RNA)
where:
Base-Base interactions energy: -381.431
where: short stacking energy: -148.466
Base-Backbone interact. energy: -0.001
local terms energy: -146.013619
where:
bonds (distance) C4'-P energy: -18.129
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -47.016
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -516.741186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.741186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.894099 (E_RNA)
where:
Base-Base interactions energy: -373.334
where: short stacking energy: -141.972
Base-Backbone interact. energy: -0.278
local terms energy: -143.282397
where:
bonds (distance) C4'-P energy: -19.925
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -46.059
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -511.632871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.632871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.800188 (E_RNA)
where:
Base-Base interactions energy: -366.582
where: short stacking energy: -143.697
Base-Backbone interact. energy: -0.202
local terms energy: -146.389093
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -18.204
tors. eta vs tors. theta energy: -46.786
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -443.269311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.269311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.208686 (E_RNA)
where:
Base-Base interactions energy: -325.082
where: short stacking energy: -115.681
Base-Backbone interact. energy: -1.064
local terms energy: -119.062346
where:
bonds (distance) C4'-P energy: -20.242
bonds (distance) P-C4' energy: -23.663
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -33.064
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -417.197168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.197168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.270488 (E_RNA)
where:
Base-Base interactions energy: -309.257
where: short stacking energy: -113.412
Base-Backbone interact. energy: -0.036
local terms energy: -112.172539
where:
bonds (distance) C4'-P energy: -19.628
bonds (distance) P-C4' energy: -22.123
flat angles C4'-P-C4' energy: -19.093
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -33.596
Dist. restrs. and SS energy: 4.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -330.798201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.798201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.008447 (E_RNA)
where:
Base-Base interactions energy: -251.237
where: short stacking energy: -87.886
Base-Backbone interact. energy: 3.574
local terms energy: -90.344915
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -16.180
flat angles C4'-P-C4' energy: -16.264
flat angles P-C4'-P energy: -16.521
tors. eta vs tors. theta energy: -21.519
Dist. restrs. and SS energy: 7.210 (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: 1
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -309.717711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.100665 (E_RNA)
where:
Base-Base interactions energy: -244.880
where: short stacking energy: -86.892
Base-Backbone interact. energy: -0.228
local terms energy: -76.991850
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -17.341
flat angles C4'-P-C4' energy: -15.294
flat angles P-C4'-P energy: -7.517
tors. eta vs tors. theta energy: -20.464
Dist. restrs. and SS energy: 12.383 (S_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: 339
Temperature: 0.900000
Total energy: -523.951929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.951929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.343750 (E_RNA)
where:
Base-Base interactions energy: -373.801
where: short stacking energy: -140.183
Base-Backbone interact. energy: -0.003
local terms energy: -150.539615
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -25.410
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -48.042
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -524.004274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.004274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.366954 (E_RNA)
where:
Base-Base interactions energy: -371.711
where: short stacking energy: -144.661
Base-Backbone interact. energy: -0.575
local terms energy: -152.080722
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -46.551
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: 7
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -523.313633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.313633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.586303 (E_RNA)
where:
Base-Base interactions energy: -374.227
where: short stacking energy: -140.935
Base-Backbone interact. energy: -0.001
local terms energy: -149.359002
where:
bonds (distance) C4'-P energy: -30.593
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -48.824
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -499.047042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.047042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.754023 (E_RNA)
where:
Base-Base interactions energy: -366.853
where: short stacking energy: -141.051
Base-Backbone interact. energy: -0.044
local terms energy: -134.279930
where:
bonds (distance) C4'-P energy: -23.526
bonds (distance) P-C4' energy: -20.639
flat angles C4'-P-C4' energy: -22.130
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -434.935657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.935657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.838529 (E_RNA)
where:
Base-Base interactions energy: -319.149
where: short stacking energy: -117.126
Base-Backbone interact. energy: -0.298
local terms energy: -117.391011
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -16.345
flat angles C4'-P-C4' energy: -21.295
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -36.298
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -389.431539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.431539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.053496 (E_RNA)
where:
Base-Base interactions energy: -290.908
where: short stacking energy: -108.182
Base-Backbone interact. energy: -0.240
local terms energy: -103.905818
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -22.544
flat angles C4'-P-C4' energy: -17.066
flat angles P-C4'-P energy: -10.999
tors. eta vs tors. theta energy: -33.862
Dist. restrs. and SS energy: 5.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -333.270056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.270056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.183523 (E_RNA)
where:
Base-Base interactions energy: -247.680
where: short stacking energy: -85.286
Base-Backbone interact. energy: 0.240
local terms energy: -96.743610
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -22.438
flat angles C4'-P-C4' energy: -17.174
flat angles P-C4'-P energy: -15.585
tors. eta vs tors. theta energy: -20.760
Dist. restrs. and SS energy: 10.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -318.426544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.426544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.984442 (E_RNA)
where:
Base-Base interactions energy: -236.263
where: short stacking energy: -87.087
Base-Backbone interact. energy: 2.533
local terms energy: -94.254404
where:
bonds (distance) C4'-P energy: -18.043
bonds (distance) P-C4' energy: -23.929
flat angles C4'-P-C4' energy: -19.254
flat angles P-C4'-P energy: -13.587
tors. eta vs tors. theta energy: -19.441
Dist. restrs. and SS energy: 9.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -531.832832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.832832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.050242 (E_RNA)
where:
Base-Base interactions energy: -382.394
where: short stacking energy: -142.799
Base-Backbone interact. energy: -0.240
local terms energy: -149.416208
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -45.093
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -521.330919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.330919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.710406 (E_RNA)
where:
Base-Base interactions energy: -376.963
where: short stacking energy: -139.269
Base-Backbone interact. energy: 2.118
local terms energy: -146.865144
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -44.642
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -523.406851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.406851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.100405 (E_RNA)
where:
Base-Base interactions energy: -385.353
where: short stacking energy: -150.988
Base-Backbone interact. energy: -0.003
local terms energy: -138.744743
where:
bonds (distance) C4'-P energy: -19.742
bonds (distance) P-C4' energy: -23.806
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -47.425
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: 4, replica: 2
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -495.390579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.390579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.872105 (E_RNA)
where:
Base-Base interactions energy: -356.890
where: short stacking energy: -136.168
Base-Backbone interact. energy: -0.017
local terms energy: -139.587811
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -25.360
flat angles C4'-P-C4' energy: -24.505
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -46.543
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -452.195299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.195299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.520915 (E_RNA)
where:
Base-Base interactions energy: -327.784
where: short stacking energy: -120.660
Base-Backbone interact. energy: 0.946
local terms energy: -129.683109
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -25.160
flat angles P-C4'-P energy: -15.056
tors. eta vs tors. theta energy: -38.172
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -369.673480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.673480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.313157 (E_RNA)
where:
Base-Base interactions energy: -277.650
where: short stacking energy: -103.360
Base-Backbone interact. energy: -0.204
local terms energy: -99.487796
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -17.874
flat angles C4'-P-C4' energy: -20.767
flat angles P-C4'-P energy: -13.167
tors. eta vs tors. theta energy: -27.109
Dist. restrs. and SS energy: 6.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -353.327425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.327425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.640396 (E_RNA)
where:
Base-Base interactions energy: -255.584
where: short stacking energy: -83.640
Base-Backbone interact. energy: 1.445
local terms energy: -104.500640
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -24.401
flat angles P-C4'-P energy: -14.349
tors. eta vs tors. theta energy: -21.508
Dist. restrs. and SS energy: 5.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -315.360568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.360568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.120705 (E_RNA)
where:
Base-Base interactions energy: -232.748
where: short stacking energy: -80.010
Base-Backbone interact. energy: 2.323
local terms energy: -92.696402
where:
bonds (distance) C4'-P energy: -20.400
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -23.012
flat angles P-C4'-P energy: -1.096
tors. eta vs tors. theta energy: -22.797
Dist. restrs. and SS energy: 7.760 (S_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: 341
Temperature: 0.900000
Total energy: -525.089571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.089571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.452854 (E_RNA)
where:
Base-Base interactions energy: -384.872
where: short stacking energy: -141.088
Base-Backbone interact. energy: -0.001
local terms energy: -141.462081
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -19.412
flat angles C4'-P-C4' energy: -25.303
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 341
Temperature: 0.964286
Total energy: -534.812492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.812492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.151575 (E_RNA)
where:
Base-Base interactions energy: -377.340
where: short stacking energy: -139.700
Base-Backbone interact. energy: 1.095
local terms energy: -158.906609
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -25.076
tors. eta vs tors. theta energy: -47.845
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -510.331598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.331598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.522196 (E_RNA)
where:
Base-Base interactions energy: -370.259
where: short stacking energy: -141.500
Base-Backbone interact. energy: -0.044
local terms energy: -140.219129
where:
bonds (distance) C4'-P energy: -20.720
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -19.271
tors. eta vs tors. theta energy: -46.434
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -512.023495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.023495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.293088 (E_RNA)
where:
Base-Base interactions energy: -367.116
where: short stacking energy: -144.210
Base-Backbone interact. energy: -0.028
local terms energy: -146.632063
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -21.946
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -458.184210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.184210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.796865 (E_RNA)
where:
Base-Base interactions energy: -332.726
where: short stacking energy: -129.465
Base-Backbone interact. energy: 0.407
local terms energy: -129.477477
where:
bonds (distance) C4'-P energy: -21.881
bonds (distance) P-C4' energy: -24.922
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -36.183
Dist. restrs. and SS energy: 3.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -368.484362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.484362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.380121 (E_RNA)
where:
Base-Base interactions energy: -272.589
where: short stacking energy: -95.129
Base-Backbone interact. energy: 0.828
local terms energy: -101.619881
where:
bonds (distance) C4'-P energy: -22.034
bonds (distance) P-C4' energy: -16.874
flat angles C4'-P-C4' energy: -21.470
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -26.133
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -407.816449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.816449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.244570 (E_RNA)
where:
Base-Base interactions energy: -283.758
where: short stacking energy: -102.512
Base-Backbone interact. energy: -0.566
local terms energy: -129.241372
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -21.126
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -14.210
tors. eta vs tors. theta energy: -35.655
Dist. restrs. and SS energy: 5.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -346.319929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.319929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.857667 (E_RNA)
where:
Base-Base interactions energy: -258.857
where: short stacking energy: -93.116
Base-Backbone interact. energy: 4.009
local terms energy: -100.008994
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -16.371
flat angles C4'-P-C4' energy: -20.957
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: -25.275
Dist. restrs. and SS energy: 8.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -542.509922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.509922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.663967 (E_RNA)
where:
Base-Base interactions energy: -380.076
where: short stacking energy: -148.372
Base-Backbone interact. energy: -0.003
local terms energy: -162.585140
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -527.373566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.373566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.555025 (E_RNA)
where:
Base-Base interactions energy: -375.819
where: short stacking energy: -139.492
Base-Backbone interact. energy: -0.001
local terms energy: -152.227026
where:
bonds (distance) C4'-P energy: -22.647
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -48.627
Dist. restrs. and SS energy: 0.181 (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: 5
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -509.912277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.912277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.118940 (E_RNA)
where:
Base-Base interactions energy: -369.210
where: short stacking energy: -144.052
Base-Backbone interact. energy: -0.014
local terms energy: -140.894459
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -19.173
flat angles C4'-P-C4' energy: -24.471
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -46.673
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -512.297175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.297175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.195021 (E_RNA)
where:
Base-Base interactions energy: -367.898
where: short stacking energy: -143.518
Base-Backbone interact. energy: -0.010
local terms energy: -146.764167
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -19.317
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -444.164116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.164116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.418302 (E_RNA)
where:
Base-Base interactions energy: -323.096
where: short stacking energy: -125.273
Base-Backbone interact. energy: 1.505
local terms energy: -125.827231
where:
bonds (distance) C4'-P energy: -20.971
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -24.910
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -34.141
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: 6, replica: 1
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -397.607793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.607793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.542495 (E_RNA)
where:
Base-Base interactions energy: -279.593
where: short stacking energy: -102.735
Base-Backbone interact. energy: 0.908
local terms energy: -122.856926
where:
bonds (distance) C4'-P energy: -31.441
bonds (distance) P-C4' energy: -19.581
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -27.808
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -379.476454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.476454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.814779 (E_RNA)
where:
Base-Base interactions energy: -275.359
where: short stacking energy: -108.362
Base-Backbone interact. energy: -0.570
local terms energy: -113.940569
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -21.030
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -31.573
Dist. restrs. and SS energy: 10.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -312.553403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.553403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.468438 (E_RNA)
where:
Base-Base interactions energy: -234.863
where: short stacking energy: -84.512
Base-Backbone interact. energy: -1.905
local terms energy: -92.701042
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -12.761
flat angles C4'-P-C4' energy: -22.535
flat angles P-C4'-P energy: -15.570
tors. eta vs tors. theta energy: -21.427
Dist. restrs. and SS energy: 16.915 (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: 7
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -528.206467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.206467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.589099 (E_RNA)
where:
Base-Base interactions energy: -372.002
where: short stacking energy: -145.669
Base-Backbone interact. energy: -0.001
local terms energy: -156.586541
where:
bonds (distance) C4'-P energy: -27.959
bonds (distance) P-C4' energy: -24.013
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -49.241
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -516.707451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.707451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.218422 (E_RNA)
where:
Base-Base interactions energy: -369.109
where: short stacking energy: -141.862
Base-Backbone interact. energy: -0.014
local terms energy: -148.095325
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -17.880
tors. eta vs tors. theta energy: -49.167
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -520.406565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.406565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.571353 (E_RNA)
where:
Base-Base interactions energy: -375.302
where: short stacking energy: -136.021
Base-Backbone interact. energy: -0.009
local terms energy: -145.260900
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -25.831
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -48.282
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -511.805450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.805450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.637669 (E_RNA)
where:
Base-Base interactions energy: -359.561
where: short stacking energy: -137.614
Base-Backbone interact. energy: -0.003
local terms energy: -154.633173
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -443.953311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.953311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.121978 (E_RNA)
where:
Base-Base interactions energy: -335.507
where: short stacking energy: -124.464
Base-Backbone interact. energy: 6.365
local terms energy: -115.980100
where:
bonds (distance) C4'-P energy: -19.995
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -25.223
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -34.292
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -392.585277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.585277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.422635 (E_RNA)
where:
Base-Base interactions energy: -300.175
where: short stacking energy: -107.982
Base-Backbone interact. energy: -0.449
local terms energy: -102.749095
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: -29.173
Dist. restrs. and SS energy: 9.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -401.402189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.402189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.617437 (E_RNA)
where:
Base-Base interactions energy: -287.011
where: short stacking energy: -100.731
Base-Backbone interact. energy: -0.041
local terms energy: -118.565040
where:
bonds (distance) C4'-P energy: -24.311
bonds (distance) P-C4' energy: -23.013
flat angles C4'-P-C4' energy: -22.984
flat angles P-C4'-P energy: -18.649
tors. eta vs tors. theta energy: -29.608
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -333.743704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.743704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.786840 (E_RNA)
where:
Base-Base interactions energy: -240.427
where: short stacking energy: -91.870
Base-Backbone interact. energy: 0.022
local terms energy: -106.381142
where:
bonds (distance) C4'-P energy: -22.090
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -0.334
tors. eta vs tors. theta energy: -29.756
Dist. restrs. and SS energy: 13.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -537.313145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.313145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.535117 (E_RNA)
where:
Base-Base interactions energy: -380.809
where: short stacking energy: -145.953
Base-Backbone interact. energy: -0.123
local terms energy: -156.602753
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -32.696
flat angles C4'-P-C4' energy: -28.482
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -49.209
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -517.950512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.950512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.274960 (E_RNA)
where:
Base-Base interactions energy: -371.805
where: short stacking energy: -142.846
Base-Backbone interact. energy: -0.003
local terms energy: -146.466560
where:
bonds (distance) C4'-P energy: -22.103
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -28.137
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -511.750990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.750990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.307291 (E_RNA)
where:
Base-Base interactions energy: -367.053
where: short stacking energy: -138.864
Base-Backbone interact. energy: -0.800
local terms energy: -144.539777
where:
bonds (distance) C4'-P energy: -23.840
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -47.766
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -499.707613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.707613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.517316 (E_RNA)
where:
Base-Base interactions energy: -355.883
where: short stacking energy: -140.502
Base-Backbone interact. energy: -0.009
local terms energy: -145.058985
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -48.461
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -431.598916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.598916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.296053 (E_RNA)
where:
Base-Base interactions energy: -313.412
where: short stacking energy: -113.549
Base-Backbone interact. energy: -0.025
local terms energy: -121.858244
where:
bonds (distance) C4'-P energy: -22.968
bonds (distance) P-C4' energy: -26.963
flat angles C4'-P-C4' energy: -18.422
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -34.913
Dist. restrs. and SS energy: 3.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -403.467663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.467663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.024980 (E_RNA)
where:
Base-Base interactions energy: -298.344
where: short stacking energy: -110.336
Base-Backbone interact. energy: 1.294
local terms energy: -116.217042
where:
bonds (distance) C4'-P energy: -16.208
bonds (distance) P-C4' energy: -25.810
flat angles C4'-P-C4' energy: -25.159
flat angles P-C4'-P energy: -15.715
tors. eta vs tors. theta energy: -33.325
Dist. restrs. and SS energy: 7.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -372.842450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.842450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.328463 (E_RNA)
where:
Base-Base interactions energy: -279.639
where: short stacking energy: -99.608
Base-Backbone interact. energy: -0.864
local terms energy: -98.825403
where:
bonds (distance) C4'-P energy: -9.885
bonds (distance) P-C4' energy: -21.549
flat angles C4'-P-C4' energy: -19.675
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -28.757
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -314.709715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.709715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.356790 (E_RNA)
where:
Base-Base interactions energy: -235.417
where: short stacking energy: -90.890
Base-Backbone interact. energy: -0.262
local terms energy: -95.677577
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -18.118
flat angles P-C4'-P energy: -11.975
tors. eta vs tors. theta energy: -25.798
Dist. restrs. and SS energy: 16.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -539.228895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.228895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.684613 (E_RNA)
where:
Base-Base interactions energy: -384.581
where: short stacking energy: -147.397
Base-Backbone interact. energy: -0.010
local terms energy: -155.093681
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -50.112
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -526.064905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.064905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.359922 (E_RNA)
where:
Base-Base interactions energy: -369.325
where: short stacking energy: -144.893
Base-Backbone interact. energy: -0.003
local terms energy: -157.031922
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -33.449
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -502.447590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.447590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.774637 (E_RNA)
where:
Base-Base interactions energy: -352.064
where: short stacking energy: -129.038
Base-Backbone interact. energy: -0.002
local terms energy: -150.708027
where:
bonds (distance) C4'-P energy: -33.921
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -44.558
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: 4, replica: 2
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -491.628196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.628196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.800848 (E_RNA)
where:
Base-Base interactions energy: -371.132
where: short stacking energy: -136.365
Base-Backbone interact. energy: -0.019
local terms energy: -120.676626
where:
bonds (distance) C4'-P energy: -12.540
bonds (distance) P-C4' energy: -18.255
flat angles C4'-P-C4' energy: -25.843
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -45.579
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -438.962975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.962975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.666605 (E_RNA)
where:
Base-Base interactions energy: -301.745
where: short stacking energy: -104.310
Base-Backbone interact. energy: -1.762
local terms energy: -137.159705
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -35.160
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -406.584611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.584611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.267047 (E_RNA)
where:
Base-Base interactions energy: -305.895
where: short stacking energy: -117.817
Base-Backbone interact. energy: 1.583
local terms energy: -107.724267
where:
bonds (distance) C4'-P energy: -21.737
bonds (distance) P-C4' energy: -19.792
flat angles C4'-P-C4' energy: -19.421
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: -34.276
Dist. restrs. and SS energy: 4.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -361.513400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.513400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.246214 (E_RNA)
where:
Base-Base interactions energy: -266.250
where: short stacking energy: -92.416
Base-Backbone interact. energy: 1.283
local terms energy: -103.278667
where:
bonds (distance) C4'-P energy: -7.045
bonds (distance) P-C4' energy: -23.428
flat angles C4'-P-C4' energy: -26.870
flat angles P-C4'-P energy: -16.487
tors. eta vs tors. theta energy: -29.449
Dist. restrs. and SS energy: 6.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -319.716769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.716769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.908710 (E_RNA)
where:
Base-Base interactions energy: -229.213
where: short stacking energy: -89.432
Base-Backbone interact. energy: -0.076
local terms energy: -99.619986
where:
bonds (distance) C4'-P energy: -18.066
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -16.904
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -24.906
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: 1, replica: 4
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -537.127754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.127754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.431009 (E_RNA)
where:
Base-Base interactions energy: -385.343
where: short stacking energy: -146.953
Base-Backbone interact. energy: -0.005
local terms energy: -153.531368
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -31.886
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -47.224
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -527.556516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.556516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.725307 (E_RNA)
where:
Base-Base interactions energy: -381.017
where: short stacking energy: -147.225
Base-Backbone interact. energy: -0.007
local terms energy: -146.700767
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -23.907
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -512.049552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.049552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.540432 (E_RNA)
where:
Base-Base interactions energy: -371.432
where: short stacking energy: -142.817
Base-Backbone interact. energy: -0.006
local terms energy: -141.102626
where:
bonds (distance) C4'-P energy: -26.436
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -45.040
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -494.262832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.262832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.537919 (E_RNA)
where:
Base-Base interactions energy: -358.053
where: short stacking energy: -136.552
Base-Backbone interact. energy: -0.037
local terms energy: -136.448416
where:
bonds (distance) C4'-P energy: -29.421
bonds (distance) P-C4' energy: -15.514
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -45.430
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: 5, replica: 6
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -449.432025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.432025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.929829 (E_RNA)
where:
Base-Base interactions energy: -332.018
where: short stacking energy: -117.570
Base-Backbone interact. energy: -0.769
local terms energy: -117.143191
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -15.508
flat angles C4'-P-C4' energy: -24.442
flat angles P-C4'-P energy: -16.854
tors. eta vs tors. theta energy: -35.262
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: 6, replica: 8
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -402.803941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.803941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.525023 (E_RNA)
where:
Base-Base interactions energy: -293.800
where: short stacking energy: -111.815
Base-Backbone interact. energy: -0.496
local terms energy: -114.229073
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -24.650
flat angles P-C4'-P energy: -10.929
tors. eta vs tors. theta energy: -33.917
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -373.213160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.213160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.960752 (E_RNA)
where:
Base-Base interactions energy: -272.180
where: short stacking energy: -97.488
Base-Backbone interact. energy: -0.602
local terms energy: -108.178486
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -16.752
flat angles C4'-P-C4' energy: -21.478
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -30.719
Dist. restrs. and SS energy: 7.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -336.061930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.061930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.459890 (E_RNA)
where:
Base-Base interactions energy: -237.538
where: short stacking energy: -95.759
Base-Backbone interact. energy: -0.739
local terms energy: -112.183035
where:
bonds (distance) C4'-P energy: -20.690
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -19.483
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -28.577
Dist. restrs. and SS energy: 14.398 (S_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: 347
Temperature: 0.900000
Total energy: -529.081490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.081490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.682300 (E_RNA)
where:
Base-Base interactions energy: -376.688
where: short stacking energy: -149.217
Base-Backbone interact. energy: -0.000
local terms energy: -152.993495
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -46.156
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: 2
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -525.135982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.135982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.200333 (E_RNA)
where:
Base-Base interactions energy: -371.115
where: short stacking energy: -139.549
Base-Backbone interact. energy: -0.015
local terms energy: -155.070724
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -46.298
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -513.527522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.527522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.750900 (E_RNA)
where:
Base-Base interactions energy: -370.942
where: short stacking energy: -137.186
Base-Backbone interact. energy: -0.002
local terms energy: -142.806716
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -45.546
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -514.261010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.261010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.506564 (E_RNA)
where:
Base-Base interactions energy: -367.596
where: short stacking energy: -142.951
Base-Backbone interact. energy: -0.007
local terms energy: -146.903394
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -19.001
tors. eta vs tors. theta energy: -46.692
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: 6
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -454.375930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.375930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.600983 (E_RNA)
where:
Base-Base interactions energy: -325.893
where: short stacking energy: -116.792
Base-Backbone interact. energy: 0.536
local terms energy: -130.243211
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -22.560
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -34.403
Dist. restrs. and SS energy: 1.225 (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: 347
Temperature: 1.221429
Total energy: -409.608769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.608769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.934990 (E_RNA)
where:
Base-Base interactions energy: -303.441
where: short stacking energy: -108.276
Base-Backbone interact. energy: -0.461
local terms energy: -109.033143
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -21.244
flat angles C4'-P-C4' energy: -19.800
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -33.362
Dist. restrs. and SS energy: 3.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -365.134725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.134725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.849255 (E_RNA)
where:
Base-Base interactions energy: -262.502
where: short stacking energy: -99.855
Base-Backbone interact. energy: 0.014
local terms energy: -111.360996
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -20.419
flat angles P-C4'-P energy: -14.028
tors. eta vs tors. theta energy: -29.863
Dist. restrs. and SS energy: 8.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -349.368080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.368080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.594528 (E_RNA)
where:
Base-Base interactions energy: -256.232
where: short stacking energy: -104.946
Base-Backbone interact. energy: 0.594
local terms energy: -101.956143
where:
bonds (distance) C4'-P energy: -18.727
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -19.344
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -29.994
Dist. restrs. and SS energy: 8.226 (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: 2
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -531.187063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.187063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.341077 (E_RNA)
where:
Base-Base interactions energy: -378.475
where: short stacking energy: -145.997
Base-Backbone interact. energy: -0.028
local terms energy: -152.920059
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -516.371783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.371783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.467563 (E_RNA)
where:
Base-Base interactions energy: -366.883
where: short stacking energy: -139.083
Base-Backbone interact. energy: -0.003
local terms energy: -150.136252
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -26.851
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -45.083
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -503.704538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.704538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.811570 (E_RNA)
where:
Base-Base interactions energy: -370.342
where: short stacking energy: -140.004
Base-Backbone interact. energy: -0.255
local terms energy: -133.214513
where:
bonds (distance) C4'-P energy: -15.599
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -23.504
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -45.748
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -518.696852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.696852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.019137 (E_RNA)
where:
Base-Base interactions energy: -375.291
where: short stacking energy: -149.976
Base-Backbone interact. energy: -0.001
local terms energy: -143.726523
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -419.861251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.861251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.839574 (E_RNA)
where:
Base-Base interactions energy: -303.605
where: short stacking energy: -109.045
Base-Backbone interact. energy: -0.008
local terms energy: -119.226336
where:
bonds (distance) C4'-P energy: -23.922
bonds (distance) P-C4' energy: -17.334
flat angles C4'-P-C4' energy: -23.795
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -32.511
Dist. restrs. and SS energy: 2.978 (S_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: 348
Temperature: 1.221429
Total energy: -452.027515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.027515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.523990 (E_RNA)
where:
Base-Base interactions energy: -331.941
where: short stacking energy: -118.577
Base-Backbone interact. energy: -0.104
local terms energy: -120.478678
where:
bonds (distance) C4'-P energy: -19.066
bonds (distance) P-C4' energy: -23.441
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -34.426
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -367.771330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.771330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.944555 (E_RNA)
where:
Base-Base interactions energy: -267.793
where: short stacking energy: -92.849
Base-Backbone interact. energy: -0.513
local terms energy: -103.638593
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -21.699
flat angles C4'-P-C4' energy: -15.442
flat angles P-C4'-P energy: -16.915
tors. eta vs tors. theta energy: -27.960
Dist. restrs. and SS energy: 4.173 (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: 1
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -321.222483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.222483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.429808 (E_RNA)
where:
Base-Base interactions energy: -248.905
where: short stacking energy: -91.221
Base-Backbone interact. energy: -1.563
local terms energy: -78.961818
where:
bonds (distance) C4'-P energy: -8.762
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -24.001
Dist. restrs. and SS energy: 8.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -534.406453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.406453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.723210 (E_RNA)
where:
Base-Base interactions energy: -384.117
where: short stacking energy: -149.251
Base-Backbone interact. energy: -0.075
local terms energy: -150.531007
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -25.296
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -48.748
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -525.964729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.964729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.247658 (E_RNA)
where:
Base-Base interactions energy: -380.458
where: short stacking energy: -143.033
Base-Backbone interact. energy: -0.002
local terms energy: -145.787549
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -45.401
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -511.740288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.960701 (E_RNA)
where:
Base-Base interactions energy: -368.024
where: short stacking energy: -144.433
Base-Backbone interact. energy: -0.173
local terms energy: -144.763632
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -14.172
tors. eta vs tors. theta energy: -46.374
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: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -514.196515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.196515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.459221 (E_RNA)
where:
Base-Base interactions energy: -372.601
where: short stacking energy: -147.585
Base-Backbone interact. energy: -0.000
local terms energy: -141.857868
where:
bonds (distance) C4'-P energy: -26.225
bonds (distance) P-C4' energy: -18.932
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -44.801
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: 5, replica: 8
=====================================
Write number: 349
Temperature: 1.157143
Total energy: -425.693415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.693415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.079792 (E_RNA)
where:
Base-Base interactions energy: -305.595
where: short stacking energy: -110.817
Base-Backbone interact. energy: -1.122
local terms energy: -125.362934
where:
bonds (distance) C4'-P energy: -25.549
bonds (distance) P-C4' energy: -22.084
flat angles C4'-P-C4' energy: -26.721
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -30.617
Dist. restrs. and SS energy: 6.386 (S_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: 349
Temperature: 1.221429
Total energy: -435.611785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.611785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.130123 (E_RNA)
where:
Base-Base interactions energy: -315.563
where: short stacking energy: -119.367
Base-Backbone interact. energy: 0.717
local terms energy: -124.284887
where:
bonds (distance) C4'-P energy: -21.510
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -26.002
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -33.980
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -347.277786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.277786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.440982 (E_RNA)
where:
Base-Base interactions energy: -248.811
where: short stacking energy: -80.124
Base-Backbone interact. energy: 2.164
local terms energy: -105.794647
where:
bonds (distance) C4'-P energy: -18.236
bonds (distance) P-C4' energy: -24.462
flat angles C4'-P-C4' energy: -14.942
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -27.662
Dist. restrs. and SS energy: 5.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -307.990351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.990351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.763487 (E_RNA)
where:
Base-Base interactions energy: -226.524
where: short stacking energy: -74.106
Base-Backbone interact. energy: 6.128
local terms energy: -96.366996
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -23.295
flat angles C4'-P-C4' energy: -24.071
flat angles P-C4'-P energy: -6.205
tors. eta vs tors. theta energy: -18.833
Dist. restrs. and SS energy: 8.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -531.190931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.190931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.707501 (E_RNA)
where:
Base-Base interactions energy: -375.859
where: short stacking energy: -144.844
Base-Backbone interact. energy: -0.023
local terms energy: -155.845598
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -26.240
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -520.207496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.207496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.257847 (E_RNA)
where:
Base-Base interactions energy: -376.870
where: short stacking energy: -144.414
Base-Backbone interact. energy: -0.157
local terms energy: -143.231572
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -515.301154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.301154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.599074 (E_RNA)
where:
Base-Base interactions energy: -373.172
where: short stacking energy: -141.738
Base-Backbone interact. energy: -0.004
local terms energy: -142.422164
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -16.932
tors. eta vs tors. theta energy: -47.065
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: 5
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -512.690369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.690369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.848631 (E_RNA)
where:
Base-Base interactions energy: -375.764
where: short stacking energy: -140.702
Base-Backbone interact. energy: -0.002
local terms energy: -137.082804
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -23.762
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -42.687
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -447.410557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.410557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.023683 (E_RNA)
where:
Base-Base interactions energy: -325.342
where: short stacking energy: -119.378
Base-Backbone interact. energy: -0.811
local terms energy: -127.869947
where:
bonds (distance) C4'-P energy: -18.889
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -34.568
Dist. restrs. and SS energy: 6.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -410.588833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.588833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.497495 (E_RNA)
where:
Base-Base interactions energy: -298.931
where: short stacking energy: -104.869
Base-Backbone interact. energy: -0.786
local terms energy: -113.779960
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -16.905
flat angles C4'-P-C4' energy: -19.438
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -31.854
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -360.585001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.585001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.485081 (E_RNA)
where:
Base-Base interactions energy: -263.694
where: short stacking energy: -100.461
Base-Backbone interact. energy: 0.566
local terms energy: -105.357320
where:
bonds (distance) C4'-P energy: -14.423
bonds (distance) P-C4' energy: -22.177
flat angles C4'-P-C4' energy: -21.786
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -29.964
Dist. restrs. and SS energy: 7.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -329.526925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.526925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.902296 (E_RNA)
where:
Base-Base interactions energy: -251.446
where: short stacking energy: -95.533
Base-Backbone interact. energy: -0.512
local terms energy: -90.944105
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -11.563
flat angles P-C4'-P energy: -10.847
tors. eta vs tors. theta energy: -26.404
Dist. restrs. and SS energy: 13.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -520.676847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.676847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.117227 (E_RNA)
where:
Base-Base interactions energy: -375.229
where: short stacking energy: -142.379
Base-Backbone interact. energy: -0.032
local terms energy: -146.173611
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -28.597
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -46.523
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 351
Temperature: 0.964286
Total energy: -525.318154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.318154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.584618 (E_RNA)
where:
Base-Base interactions energy: -378.296
where: short stacking energy: -143.964
Base-Backbone interact. energy: -0.001
local terms energy: -147.288071
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -46.176
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: 3, replica: 4
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -519.469996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.469996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.052002 (E_RNA)
where:
Base-Base interactions energy: -378.042
where: short stacking energy: -142.889
Base-Backbone interact. energy: -0.002
local terms energy: -142.131443
where:
bonds (distance) C4'-P energy: -20.367
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -26.474
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -46.655
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -518.725646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.725646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.080176 (E_RNA)
where:
Base-Base interactions energy: -373.986
where: short stacking energy: -142.699
Base-Backbone interact. energy: -0.001
local terms energy: -145.093724
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -429.234948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.234948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.354808 (E_RNA)
where:
Base-Base interactions energy: -309.015
where: short stacking energy: -109.258
Base-Backbone interact. energy: 0.500
local terms energy: -123.839785
where:
bonds (distance) C4'-P energy: -20.126
bonds (distance) P-C4' energy: -31.336
flat angles C4'-P-C4' energy: -21.352
flat angles P-C4'-P energy: -15.494
tors. eta vs tors. theta energy: -35.533
Dist. restrs. and SS energy: 3.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -405.859618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.859618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.699825 (E_RNA)
where:
Base-Base interactions energy: -295.323
where: short stacking energy: -100.891
Base-Backbone interact. energy: -0.490
local terms energy: -115.350105
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -23.648
flat angles P-C4'-P energy: -14.324
tors. eta vs tors. theta energy: -31.528
Dist. restrs. and SS energy: 4.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -370.302611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.302611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.097803 (E_RNA)
where:
Base-Base interactions energy: -263.680
where: short stacking energy: -104.315
Base-Backbone interact. energy: -0.195
local terms energy: -111.223087
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -17.682
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -24.455
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -327.718205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.718205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.240184 (E_RNA)
where:
Base-Base interactions energy: -230.785
where: short stacking energy: -86.283
Base-Backbone interact. energy: -2.175
local terms energy: -105.280045
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -24.760
flat angles P-C4'-P energy: -13.873
tors. eta vs tors. theta energy: -26.265
Dist. restrs. and SS energy: 10.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -533.606551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.606551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.894900 (E_RNA)
where:
Base-Base interactions energy: -385.652
where: short stacking energy: -149.201
Base-Backbone interact. energy: -0.001
local terms energy: -148.242613
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -528.300257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.300257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.592591 (E_RNA)
where:
Base-Base interactions energy: -382.894
where: short stacking energy: -144.938
Base-Backbone interact. energy: -0.140
local terms energy: -145.621180
where:
bonds (distance) C4'-P energy: -18.565
bonds (distance) P-C4' energy: -30.937
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -17.746
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -507.727989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.727989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.401986 (E_RNA)
where:
Base-Base interactions energy: -357.587
where: short stacking energy: -134.449
Base-Backbone interact. energy: -0.160
local terms energy: -150.858464
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -31.994
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -48.267
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -503.294904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.294904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.630370 (E_RNA)
where:
Base-Base interactions energy: -362.014
where: short stacking energy: -138.733
Base-Backbone interact. energy: -0.001
local terms energy: -141.615697
where:
bonds (distance) C4'-P energy: -21.668
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -25.662
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -44.723
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: 6
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -444.563415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.563415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.227302 (E_RNA)
where:
Base-Base interactions energy: -319.835
where: short stacking energy: -116.426
Base-Backbone interact. energy: -1.484
local terms energy: -125.908649
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -24.290
flat angles P-C4'-P energy: -21.487
tors. eta vs tors. theta energy: -37.312
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -393.417646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.417646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.232313 (E_RNA)
where:
Base-Base interactions energy: -285.164
where: short stacking energy: -101.480
Base-Backbone interact. energy: 0.191
local terms energy: -116.259253
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -11.232
flat angles C4'-P-C4' energy: -22.752
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -35.995
Dist. restrs. and SS energy: 7.815 (S_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: -374.441891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.441891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.366298 (E_RNA)
where:
Base-Base interactions energy: -287.253
where: short stacking energy: -106.218
Base-Backbone interact. energy: 5.849
local terms energy: -97.962409
where:
bonds (distance) C4'-P energy: -13.441
bonds (distance) P-C4' energy: -16.993
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -29.121
Dist. restrs. and SS energy: 4.924 (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: 1
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -347.588819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.588819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.151626 (E_RNA)
where:
Base-Base interactions energy: -237.892
where: short stacking energy: -85.115
Base-Backbone interact. energy: -0.463
local terms energy: -117.796425
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -25.101
Dist. restrs. and SS energy: 8.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -538.401168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.401168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.645995 (E_RNA)
where:
Base-Base interactions energy: -384.310
where: short stacking energy: -146.378
Base-Backbone interact. energy: -0.001
local terms energy: -154.335727
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -48.568
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 353
Temperature: 0.964286
Total energy: -521.853871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.853871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.238387 (E_RNA)
where:
Base-Base interactions energy: -376.135
where: short stacking energy: -141.654
Base-Backbone interact. energy: -0.005
local terms energy: -146.098907
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -45.470
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -508.256784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.814452 (E_RNA)
where:
Base-Base interactions energy: -366.621
where: short stacking energy: -138.541
Base-Backbone interact. energy: -0.229
local terms energy: -142.124297
where:
bonds (distance) C4'-P energy: -17.925
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -14.359
tors. eta vs tors. theta energy: -50.473
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -501.231916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.231916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.516659 (E_RNA)
where:
Base-Base interactions energy: -365.180
where: short stacking energy: -138.471
Base-Backbone interact. energy: -0.000
local terms energy: -136.336147
where:
bonds (distance) C4'-P energy: -21.537
bonds (distance) P-C4' energy: -22.150
flat angles C4'-P-C4' energy: -24.263
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -45.173
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -458.071211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.071211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.850700 (E_RNA)
where:
Base-Base interactions energy: -349.469
where: short stacking energy: -125.733
Base-Backbone interact. energy: -0.451
local terms energy: -108.930578
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -11.603
flat angles C4'-P-C4' energy: -25.258
flat angles P-C4'-P energy: -12.855
tors. eta vs tors. theta energy: -33.459
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -387.629270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.629270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.767333 (E_RNA)
where:
Base-Base interactions energy: -279.453
where: short stacking energy: -102.070
Base-Backbone interact. energy: -0.074
local terms energy: -113.240240
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -16.841
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -28.485
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -385.727732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.727732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.295008 (E_RNA)
where:
Base-Base interactions energy: -277.214
where: short stacking energy: -100.507
Base-Backbone interact. energy: 0.618
local terms energy: -117.699667
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -21.787
flat angles C4'-P-C4' energy: -19.547
flat angles P-C4'-P energy: -16.741
tors. eta vs tors. theta energy: -34.278
Dist. restrs. and SS energy: 8.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -285.011538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.011538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.947722 (E_RNA)
where:
Base-Base interactions energy: -211.915
where: short stacking energy: -66.261
Base-Backbone interact. energy: 0.276
local terms energy: -83.308527
where:
bonds (distance) C4'-P energy: -14.729
bonds (distance) P-C4' energy: -14.365
flat angles C4'-P-C4' energy: -21.700
flat angles P-C4'-P energy: -8.607
tors. eta vs tors. theta energy: -23.907
Dist. restrs. and SS energy: 9.936 (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: 354
Temperature: 0.900000
Total energy: -542.383502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.383502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.976745 (E_RNA)
where:
Base-Base interactions energy: -379.343
where: short stacking energy: -144.038
Base-Backbone interact. energy: -0.000
local terms energy: -163.633746
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -47.635
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: 2, replica: 4
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -520.976001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.976001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.327320 (E_RNA)
where:
Base-Base interactions energy: -374.026
where: short stacking energy: -138.282
Base-Backbone interact. energy: -0.001
local terms energy: -147.299693
where:
bonds (distance) C4'-P energy: -25.571
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -49.040
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -515.303564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.447192 (E_RNA)
where:
Base-Base interactions energy: -371.979
where: short stacking energy: -146.137
Base-Backbone interact. energy: -0.001
local terms energy: -143.466966
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -45.781
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: 354
Temperature: 1.092857
Total energy: -499.833190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.833190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.344772 (E_RNA)
where:
Base-Base interactions energy: -360.408
where: short stacking energy: -141.019
Base-Backbone interact. energy: -0.213
local terms energy: -140.135865
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -460.218885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.218885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.097918 (E_RNA)
where:
Base-Base interactions energy: -336.101
where: short stacking energy: -121.618
Base-Backbone interact. energy: -0.188
local terms energy: -126.808842
where:
bonds (distance) C4'-P energy: -16.630
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -29.051
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -33.634
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -374.049117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.049117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.950190 (E_RNA)
where:
Base-Base interactions energy: -275.047
where: short stacking energy: -91.933
Base-Backbone interact. energy: -0.036
local terms energy: -102.867074
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -24.242
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -20.885
Dist. restrs. and SS energy: 3.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -399.711050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.711050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.845621 (E_RNA)
where:
Base-Base interactions energy: -307.145
where: short stacking energy: -114.562
Base-Backbone interact. energy: 0.650
local terms energy: -99.349931
where:
bonds (distance) C4'-P energy: -17.936
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -16.103
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -34.068
Dist. restrs. and SS energy: 6.135 (S_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: 354
Temperature: 1.350000
Total energy: -309.665853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.665853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.115458 (E_RNA)
where:
Base-Base interactions energy: -239.231
where: short stacking energy: -77.201
Base-Backbone interact. energy: 7.022
local terms energy: -92.906403
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -22.598
flat angles C4'-P-C4' energy: -21.218
flat angles P-C4'-P energy: -3.179
tors. eta vs tors. theta energy: -22.705
Dist. restrs. and SS energy: 15.450 (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: 355
Temperature: 0.900000
Total energy: -526.390442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.390442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.544495 (E_RNA)
where:
Base-Base interactions energy: -382.287
where: short stacking energy: -144.372
Base-Backbone interact. energy: -0.003
local terms energy: -144.254153
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -46.475
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -521.576112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.576112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.690141 (E_RNA)
where:
Base-Base interactions energy: -382.518
where: short stacking energy: -145.646
Base-Backbone interact. energy: -0.003
local terms energy: -139.169834
where:
bonds (distance) C4'-P energy: -24.321
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -45.755
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -511.687948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.687948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.217751 (E_RNA)
where:
Base-Base interactions energy: -365.741
where: short stacking energy: -138.075
Base-Backbone interact. energy: 0.434
local terms energy: -146.911157
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -43.279
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: 2
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -507.770827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.770827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.022139 (E_RNA)
where:
Base-Base interactions energy: -371.795
where: short stacking energy: -139.043
Base-Backbone interact. energy: -0.011
local terms energy: -136.215974
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -18.571
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -19.825
tors. eta vs tors. theta energy: -47.796
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -451.266596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.266596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.057322 (E_RNA)
where:
Base-Base interactions energy: -320.873
where: short stacking energy: -116.283
Base-Backbone interact. energy: -1.353
local terms energy: -131.831748
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -36.347
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -377.633963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.633963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.542196 (E_RNA)
where:
Base-Base interactions energy: -280.805
where: short stacking energy: -98.323
Base-Backbone interact. energy: 5.283
local terms energy: -108.020066
where:
bonds (distance) C4'-P energy: -15.312
bonds (distance) P-C4' energy: -18.642
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -28.874
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 355
Temperature: 1.285714
Total energy: -394.065449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.065449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.358127 (E_RNA)
where:
Base-Base interactions energy: -295.217
where: short stacking energy: -105.582
Base-Backbone interact. energy: 2.370
local terms energy: -112.511094
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -26.708
flat angles C4'-P-C4' energy: -24.871
flat angles P-C4'-P energy: -10.751
tors. eta vs tors. theta energy: -32.217
Dist. restrs. and SS energy: 11.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -334.467652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.467652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.039900 (E_RNA)
where:
Base-Base interactions energy: -242.977
where: short stacking energy: -92.628
Base-Backbone interact. energy: 4.513
local terms energy: -106.576695
where:
bonds (distance) C4'-P energy: -18.665
bonds (distance) P-C4' energy: -24.227
flat angles C4'-P-C4' energy: -23.040
flat angles P-C4'-P energy: -16.000
tors. eta vs tors. theta energy: -24.645
Dist. restrs. and SS energy: 10.572 (S_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: 356
Temperature: 0.900000
Total energy: -527.276618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.276618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.443775 (E_RNA)
where:
Base-Base interactions energy: -381.865
where: short stacking energy: -144.857
Base-Backbone interact. energy: -0.000
local terms energy: -145.577941
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -17.906
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -515.133220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.133220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.320588 (E_RNA)
where:
Base-Base interactions energy: -370.419
where: short stacking energy: -140.660
Base-Backbone interact. energy: -0.003
local terms energy: -144.898632
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -26.903
flat angles P-C4'-P energy: -20.883
tors. eta vs tors. theta energy: -46.710
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -511.168247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.486344 (E_RNA)
where:
Base-Base interactions energy: -367.772
where: short stacking energy: -141.898
Base-Backbone interact. energy: -0.006
local terms energy: -143.708583
where:
bonds (distance) C4'-P energy: -19.955
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 356
Temperature: 1.092857
Total energy: -504.789891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.789891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.023688 (E_RNA)
where:
Base-Base interactions energy: -369.219
where: short stacking energy: -139.872
Base-Backbone interact. energy: -0.004
local terms energy: -135.800323
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -18.610
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -44.890
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -470.837699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.837699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.668812 (E_RNA)
where:
Base-Base interactions energy: -341.748
where: short stacking energy: -127.617
Base-Backbone interact. energy: -0.466
local terms energy: -131.454659
where:
bonds (distance) C4'-P energy: -22.017
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -29.665
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -34.308
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: 6, replica: 3
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -384.788420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.788420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.423567 (E_RNA)
where:
Base-Base interactions energy: -295.415
where: short stacking energy: -106.883
Base-Backbone interact. energy: 1.287
local terms energy: -98.296010
where:
bonds (distance) C4'-P energy: -19.511
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -22.974
flat angles P-C4'-P energy: -9.830
tors. eta vs tors. theta energy: -27.501
Dist. restrs. and SS energy: 7.635 (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: 8
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -398.199466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.199466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.460019 (E_RNA)
where:
Base-Base interactions energy: -298.581
where: short stacking energy: -101.758
Base-Backbone interact. energy: 1.577
local terms energy: -109.455946
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -20.543
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -10.929
tors. eta vs tors. theta energy: -26.824
Dist. restrs. and SS energy: 8.261 (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: 1
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -346.291027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.291027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.562661 (E_RNA)
where:
Base-Base interactions energy: -251.509
where: short stacking energy: -89.014
Base-Backbone interact. energy: 1.264
local terms energy: -108.317818
where:
bonds (distance) C4'-P energy: -17.894
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -23.436
Dist. restrs. and SS energy: 12.272 (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: 4
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -537.954436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.954436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.250658 (E_RNA)
where:
Base-Base interactions energy: -380.453
where: short stacking energy: -145.259
Base-Backbone interact. energy: -0.239
local terms energy: -157.558294
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -28.380
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -47.768
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: 2, replica: 2
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -525.591945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.919351 (E_RNA)
where:
Base-Base interactions energy: -384.508
where: short stacking energy: -145.348
Base-Backbone interact. energy: -0.002
local terms energy: -141.408980
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -26.703
flat angles C4'-P-C4' energy: -27.864
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -49.897
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -519.128819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.128819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.401093 (E_RNA)
where:
Base-Base interactions energy: -376.539
where: short stacking energy: -139.107
Base-Backbone interact. energy: -0.003
local terms energy: -142.858758
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -46.001
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 357
Temperature: 1.092857
Total energy: -500.715091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.715091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.925872 (E_RNA)
where:
Base-Base interactions energy: -366.705
where: short stacking energy: -141.482
Base-Backbone interact. energy: -0.007
local terms energy: -134.214310
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -22.550
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -17.511
tors. eta vs tors. theta energy: -44.906
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: 6
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -438.590474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.590474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.804191 (E_RNA)
where:
Base-Base interactions energy: -325.798
where: short stacking energy: -115.466
Base-Backbone interact. energy: 0.871
local terms energy: -118.876530
where:
bonds (distance) C4'-P energy: -21.029
bonds (distance) P-C4' energy: -22.435
flat angles C4'-P-C4' energy: -27.095
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -31.677
Dist. restrs. and SS energy: 5.214 (S_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: 357
Temperature: 1.221429
Total energy: -391.771845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.771845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.666473 (E_RNA)
where:
Base-Base interactions energy: -292.079
where: short stacking energy: -105.256
Base-Backbone interact. energy: -0.138
local terms energy: -105.449183
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -22.306
flat angles P-C4'-P energy: -6.329
tors. eta vs tors. theta energy: -30.261
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: 3
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -385.203726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.203726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.758530 (E_RNA)
where:
Base-Base interactions energy: -273.424
where: short stacking energy: -101.077
Base-Backbone interact. energy: 1.936
local terms energy: -117.270777
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -25.508
flat angles P-C4'-P energy: -15.040
tors. eta vs tors. theta energy: -27.533
Dist. restrs. and SS energy: 3.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -318.511026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.511026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.453144 (E_RNA)
where:
Base-Base interactions energy: -239.665
where: short stacking energy: -82.252
Base-Backbone interact. energy: 1.180
local terms energy: -102.968216
where:
bonds (distance) C4'-P energy: -24.792
bonds (distance) P-C4' energy: -22.547
flat angles C4'-P-C4' energy: -18.803
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -18.410
Dist. restrs. and SS energy: 22.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -532.146626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.146626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.292121 (E_RNA)
where:
Base-Base interactions energy: -383.553
where: short stacking energy: -149.415
Base-Backbone interact. energy: -0.001
local terms energy: -148.738411
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -25.131
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -521.195160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.195160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.438190 (E_RNA)
where:
Base-Base interactions energy: -376.312
where: short stacking energy: -139.291
Base-Backbone interact. energy: -0.177
local terms energy: -144.948886
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -26.076
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -46.881
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -496.770412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.770412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.893709 (E_RNA)
where:
Base-Base interactions energy: -370.780
where: short stacking energy: -142.004
Base-Backbone interact. energy: -0.014
local terms energy: -126.099835
where:
bonds (distance) C4'-P energy: -17.306
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -45.218
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: 7
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -512.305060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.305060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.803901 (E_RNA)
where:
Base-Base interactions energy: -370.410
where: short stacking energy: -141.369
Base-Backbone interact. energy: -0.415
local terms energy: -141.978774
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -17.129
tors. eta vs tors. theta energy: -46.516
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -440.356184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.356184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.821443 (E_RNA)
where:
Base-Base interactions energy: -315.193
where: short stacking energy: -109.733
Base-Backbone interact. energy: -1.717
local terms energy: -125.911535
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -22.554
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -31.417
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -404.242513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.242513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.433751 (E_RNA)
where:
Base-Base interactions energy: -309.986
where: short stacking energy: -112.285
Base-Backbone interact. energy: 0.316
local terms energy: -99.763411
where:
bonds (distance) C4'-P energy: -10.781
bonds (distance) P-C4' energy: -21.227
flat angles C4'-P-C4' energy: -22.184
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -29.261
Dist. restrs. and SS energy: 5.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -358.355981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.355981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.776624 (E_RNA)
where:
Base-Base interactions energy: -278.117
where: short stacking energy: -105.074
Base-Backbone interact. energy: 1.645
local terms energy: -85.304064
where:
bonds (distance) C4'-P energy: -22.487
bonds (distance) P-C4' energy: -10.615
flat angles C4'-P-C4' energy: -16.287
flat angles P-C4'-P energy: -11.889
tors. eta vs tors. theta energy: -24.026
Dist. restrs. and SS energy: 3.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -310.468213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.468213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.833360 (E_RNA)
where:
Base-Base interactions energy: -226.880
where: short stacking energy: -76.141
Base-Backbone interact. energy: -0.268
local terms energy: -99.685164
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -21.885
flat angles C4'-P-C4' energy: -22.745
flat angles P-C4'-P energy: -12.641
tors. eta vs tors. theta energy: -23.034
Dist. restrs. and SS energy: 16.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -529.938624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.938624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.077758 (E_RNA)
where:
Base-Base interactions energy: -386.585
where: short stacking energy: -144.613
Base-Backbone interact. energy: -0.004
local terms energy: -143.488379
where:
bonds (distance) C4'-P energy: -24.582
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -43.123
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -510.721424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.721424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.119321 (E_RNA)
where:
Base-Base interactions energy: -371.997
where: short stacking energy: -138.037
Base-Backbone interact. energy: -0.016
local terms energy: -139.105948
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -23.383
flat angles C4'-P-C4' energy: -25.191
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -41.943
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -500.301305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.301305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.903619 (E_RNA)
where:
Base-Base interactions energy: -369.484
where: short stacking energy: -142.487
Base-Backbone interact. energy: -0.048
local terms energy: -131.372013
where:
bonds (distance) C4'-P energy: -14.530
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -16.674
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -502.107364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.107364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.638554 (E_RNA)
where:
Base-Base interactions energy: -362.586
where: short stacking energy: -134.892
Base-Backbone interact. energy: -0.003
local terms energy: -140.049760
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -26.321
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -47.391
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: 6
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -445.415068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.415068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.026256 (E_RNA)
where:
Base-Base interactions energy: -318.648
where: short stacking energy: -126.326
Base-Backbone interact. energy: 0.248
local terms energy: -133.625573
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -36.836
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -395.668401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.668401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.958084 (E_RNA)
where:
Base-Base interactions energy: -288.602
where: short stacking energy: -103.219
Base-Backbone interact. energy: -0.153
local terms energy: -114.202946
where:
bonds (distance) C4'-P energy: -23.056
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -25.747
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -30.800
Dist. restrs. and SS energy: 7.290 (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: 3
=====================================
Write number: 359
Temperature: 1.285714
Total energy: -363.338027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.338027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.072266 (E_RNA)
where:
Base-Base interactions energy: -264.981
where: short stacking energy: -92.611
Base-Backbone interact. energy: -0.210
local terms energy: -99.881317
where:
bonds (distance) C4'-P energy: -13.761
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -22.056
flat angles P-C4'-P energy: -8.456
tors. eta vs tors. theta energy: -27.342
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -319.809390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.809390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.219539 (E_RNA)
where:
Base-Base interactions energy: -235.395
where: short stacking energy: -81.540
Base-Backbone interact. energy: 2.917
local terms energy: -93.741782
where:
bonds (distance) C4'-P energy: -8.909
bonds (distance) P-C4' energy: -26.857
flat angles C4'-P-C4' energy: -18.605
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -20.693
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -524.430205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.430205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.566234 (E_RNA)
where:
Base-Base interactions energy: -374.243
where: short stacking energy: -139.859
Base-Backbone interact. energy: -0.005
local terms energy: -150.318407
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -28.409
flat angles C4'-P-C4' energy: -26.088
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -43.734
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 360
Temperature: 0.964286
Total energy: -535.369066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.369066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.654700 (E_RNA)
where:
Base-Base interactions energy: -388.744
where: short stacking energy: -145.049
Base-Backbone interact. energy: -0.001
local terms energy: -146.909857
where:
bonds (distance) C4'-P energy: -30.188
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -46.849
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -498.482216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.482216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.073507 (E_RNA)
where:
Base-Base interactions energy: -361.783
where: short stacking energy: -132.227
Base-Backbone interact. energy: -0.009
local terms energy: -137.281103
where:
bonds (distance) C4'-P energy: -21.261
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -22.158
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -47.268
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -509.206258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.206258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.713477 (E_RNA)
where:
Base-Base interactions energy: -371.522
where: short stacking energy: -142.727
Base-Backbone interact. energy: -0.005
local terms energy: -138.186921
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -26.977
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -46.770
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -445.338080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.338080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.410626 (E_RNA)
where:
Base-Base interactions energy: -317.905
where: short stacking energy: -113.321
Base-Backbone interact. energy: 0.856
local terms energy: -132.361701
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -35.842
Dist. restrs. and SS energy: 4.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -392.851116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.851116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.200552 (E_RNA)
where:
Base-Base interactions energy: -298.747
where: short stacking energy: -112.140
Base-Backbone interact. energy: -0.225
local terms energy: -100.228104
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -21.377
flat angles C4'-P-C4' energy: -19.746
flat angles P-C4'-P energy: -12.004
tors. eta vs tors. theta energy: -27.614
Dist. restrs. and SS energy: 6.349 (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: 3
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -336.396944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.396944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.752254 (E_RNA)
where:
Base-Base interactions energy: -244.902
where: short stacking energy: -100.640
Base-Backbone interact. energy: -0.159
local terms energy: -102.691326
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -19.099
flat angles C4'-P-C4' energy: -25.245
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -21.804
Dist. restrs. and SS energy: 11.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -325.824421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.824421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.747038 (E_RNA)
where:
Base-Base interactions energy: -239.728
where: short stacking energy: -80.644
Base-Backbone interact. energy: -1.410
local terms energy: -87.608741
where:
bonds (distance) C4'-P energy: -14.030
bonds (distance) P-C4' energy: -16.196
flat angles C4'-P-C4' energy: -21.598
flat angles P-C4'-P energy: -12.872
tors. eta vs tors. theta energy: -22.914
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: 1, replica: 5
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -530.264875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.264875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.305609 (E_RNA)
where:
Base-Base interactions energy: -381.788
where: short stacking energy: -145.933
Base-Backbone interact. energy: -0.006
local terms energy: -148.511636
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -23.148
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -527.457938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.457938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.720181 (E_RNA)
where:
Base-Base interactions energy: -375.752
where: short stacking energy: -140.410
Base-Backbone interact. energy: -0.006
local terms energy: -151.961870
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -26.762
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -48.390
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: 3, replica: 2
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -503.317846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.317846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.693632 (E_RNA)
where:
Base-Base interactions energy: -367.333
where: short stacking energy: -141.532
Base-Backbone interact. energy: -0.029
local terms energy: -136.331580
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -23.636
flat angles C4'-P-C4' energy: -26.137
flat angles P-C4'-P energy: -18.563
tors. eta vs tors. theta energy: -44.009
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -512.090056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.090056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.349536 (E_RNA)
where:
Base-Base interactions energy: -357.514
where: short stacking energy: -138.035
Base-Backbone interact. energy: -0.015
local terms energy: -155.820590
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 361
Temperature: 1.157143
Total energy: -457.612587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.612587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.986915 (E_RNA)
where:
Base-Base interactions energy: -336.740
where: short stacking energy: -127.937
Base-Backbone interact. energy: -0.127
local terms energy: -124.119187
where:
bonds (distance) C4'-P energy: -20.892
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -36.282
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -426.397697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.397697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.974043 (E_RNA)
where:
Base-Base interactions energy: -312.960
where: short stacking energy: -111.779
Base-Backbone interact. energy: -0.071
local terms energy: -115.942895
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -26.625
flat angles P-C4'-P energy: -10.192
tors. eta vs tors. theta energy: -36.277
Dist. restrs. and SS energy: 2.576 (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: 3
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -340.437352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.437352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.399994 (E_RNA)
where:
Base-Base interactions energy: -256.324
where: short stacking energy: -93.116
Base-Backbone interact. energy: 2.780
local terms energy: -96.856274
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -11.428
flat angles C4'-P-C4' energy: -26.795
flat angles P-C4'-P energy: -9.223
tors. eta vs tors. theta energy: -24.333
Dist. restrs. and SS energy: 9.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -328.404934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.404934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.222518 (E_RNA)
where:
Base-Base interactions energy: -237.960
where: short stacking energy: -83.921
Base-Backbone interact. energy: -0.900
local terms energy: -100.361832
where:
bonds (distance) C4'-P energy: -12.653
bonds (distance) P-C4' energy: -19.890
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -22.616
Dist. restrs. and SS energy: 10.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -520.156840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.156840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.431585 (E_RNA)
where:
Base-Base interactions energy: -365.930
where: short stacking energy: -136.498
Base-Backbone interact. energy: -0.002
local terms energy: -154.498881
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -32.053
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -27.201
tors. eta vs tors. theta energy: -45.083
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -516.603721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.603721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.945184 (E_RNA)
where:
Base-Base interactions energy: -374.400
where: short stacking energy: -134.433
Base-Backbone interact. energy: -0.003
local terms energy: -142.542690
where:
bonds (distance) C4'-P energy: -26.509
bonds (distance) P-C4' energy: -21.378
flat angles C4'-P-C4' energy: -27.060
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -46.903
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -509.620239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.620239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.225589 (E_RNA)
where:
Base-Base interactions energy: -376.385
where: short stacking energy: -141.886
Base-Backbone interact. energy: -0.244
local terms energy: -133.596494
where:
bonds (distance) C4'-P energy: -18.430
bonds (distance) P-C4' energy: -19.630
flat angles C4'-P-C4' energy: -27.583
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -513.603112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.603112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.011712 (E_RNA)
where:
Base-Base interactions energy: -375.450
where: short stacking energy: -143.621
Base-Backbone interact. energy: 2.817
local terms energy: -141.783038
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -21.122
flat angles C4'-P-C4' energy: -30.772
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -47.016
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -438.566952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.566952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.935807 (E_RNA)
where:
Base-Base interactions energy: -323.484
where: short stacking energy: -116.732
Base-Backbone interact. energy: -0.298
local terms energy: -117.153643
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -16.948
flat angles C4'-P-C4' energy: -26.173
flat angles P-C4'-P energy: -14.849
tors. eta vs tors. theta energy: -33.798
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -405.332567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.332567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.844711 (E_RNA)
where:
Base-Base interactions energy: -293.918
where: short stacking energy: -104.979
Base-Backbone interact. energy: -0.628
local terms energy: -116.298786
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -26.954
flat angles P-C4'-P energy: -10.985
tors. eta vs tors. theta energy: -30.115
Dist. restrs. and SS energy: 5.512 (S_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: 362
Temperature: 1.285714
Total energy: -362.194221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.363071 (E_RNA)
where:
Base-Base interactions energy: -261.901
where: short stacking energy: -97.490
Base-Backbone interact. energy: -1.034
local terms energy: -113.427512
where:
bonds (distance) C4'-P energy: -17.561
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -26.717
flat angles P-C4'-P energy: -14.969
tors. eta vs tors. theta energy: -28.018
Dist. restrs. and SS energy: 14.169 (S_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: 362
Temperature: 1.350000
Total energy: -315.111733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.111733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.364822 (E_RNA)
where:
Base-Base interactions energy: -245.528
where: short stacking energy: -79.549
Base-Backbone interact. energy: 4.987
local terms energy: -83.823620
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -22.364
flat angles C4'-P-C4' energy: -10.025
flat angles P-C4'-P energy: -10.356
tors. eta vs tors. theta energy: -20.342
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: 1, replica: 5
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -527.653043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.653043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.785422 (E_RNA)
where:
Base-Base interactions energy: -383.672
where: short stacking energy: -147.390
Base-Backbone interact. energy: -0.001
local terms energy: -144.112455
where:
bonds (distance) C4'-P energy: -23.504
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -24.928
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -43.937
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: 7
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -523.743646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.743646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.085728 (E_RNA)
where:
Base-Base interactions energy: -379.107
where: short stacking energy: -147.773
Base-Backbone interact. energy: -0.589
local terms energy: -144.390186
where:
bonds (distance) C4'-P energy: -22.103
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -48.678
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -517.084036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.084036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.226021 (E_RNA)
where:
Base-Base interactions energy: -366.885
where: short stacking energy: -136.323
Base-Backbone interact. energy: -0.014
local terms energy: -150.327922
where:
bonds (distance) C4'-P energy: -29.913
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -29.482
flat angles P-C4'-P energy: -17.590
tors. eta vs tors. theta energy: -46.199
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: 363
Temperature: 1.092857
Total energy: -506.850879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.850879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.497622 (E_RNA)
where:
Base-Base interactions energy: -361.201
where: short stacking energy: -135.711
Base-Backbone interact. energy: -0.030
local terms energy: -146.823395
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -26.113
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -46.734
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -452.113194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.113194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.234186 (E_RNA)
where:
Base-Base interactions energy: -321.899
where: short stacking energy: -118.808
Base-Backbone interact. energy: 2.829
local terms energy: -135.164447
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -24.233
flat angles P-C4'-P energy: -20.070
tors. eta vs tors. theta energy: -37.285
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -399.987416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.987416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.285251 (E_RNA)
where:
Base-Base interactions energy: -283.718
where: short stacking energy: -99.146
Base-Backbone interact. energy: -1.102
local terms energy: -118.465264
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -26.557
flat angles P-C4'-P energy: -11.197
tors. eta vs tors. theta energy: -30.590
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -357.921240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.921240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.755736 (E_RNA)
where:
Base-Base interactions energy: -261.927
where: short stacking energy: -102.107
Base-Backbone interact. energy: 4.446
local terms energy: -108.274663
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -22.713
flat angles P-C4'-P energy: -13.659
tors. eta vs tors. theta energy: -25.145
Dist. restrs. and SS energy: 7.834 (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: 1
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -292.524816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.524816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.935357 (E_RNA)
where:
Base-Base interactions energy: -224.565
where: short stacking energy: -87.079
Base-Backbone interact. energy: 0.594
local terms energy: -81.964340
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -18.085
flat angles C4'-P-C4' energy: -18.457
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: -14.836
Dist. restrs. and SS energy: 13.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -542.456063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.456063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.850228 (E_RNA)
where:
Base-Base interactions energy: -381.755
where: short stacking energy: -145.487
Base-Backbone interact. energy: -0.006
local terms energy: -161.089069
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -28.341
tors. eta vs tors. theta energy: -47.907
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 364
Temperature: 0.964286
Total energy: -529.103566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.103566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.304108 (E_RNA)
where:
Base-Base interactions energy: -376.536
where: short stacking energy: -144.957
Base-Backbone interact. energy: -0.004
local terms energy: -152.763701
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -44.332
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: 364
Temperature: 1.028571
Total energy: -523.287101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.287101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.392094 (E_RNA)
where:
Base-Base interactions energy: -375.381
where: short stacking energy: -143.123
Base-Backbone interact. energy: -0.004
local terms energy: -148.006492
where:
bonds (distance) C4'-P energy: -20.515
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -47.043
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: 4, replica: 2
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -506.028126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.028126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.377798 (E_RNA)
where:
Base-Base interactions energy: -374.203
where: short stacking energy: -142.619
Base-Backbone interact. energy: -0.046
local terms energy: -132.128142
where:
bonds (distance) C4'-P energy: -17.453
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -23.730
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -47.516
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: 6
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -450.498221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.498221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.505068 (E_RNA)
where:
Base-Base interactions energy: -320.403
where: short stacking energy: -122.025
Base-Backbone interact. energy: -0.164
local terms energy: -132.938405
where:
bonds (distance) C4'-P energy: -25.334
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -25.425
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -33.683
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -404.391383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.391383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.861864 (E_RNA)
where:
Base-Base interactions energy: -295.364
where: short stacking energy: -101.977
Base-Backbone interact. energy: 0.214
local terms energy: -111.712362
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -23.643
flat angles C4'-P-C4' energy: -21.521
flat angles P-C4'-P energy: -12.543
tors. eta vs tors. theta energy: -30.169
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 364
Temperature: 1.285714
Total energy: -364.240905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.240905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.047351 (E_RNA)
where:
Base-Base interactions energy: -272.071
where: short stacking energy: -102.402
Base-Backbone interact. energy: 7.335
local terms energy: -107.310724
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -25.130
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -24.586
Dist. restrs. and SS energy: 7.806 (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: 1
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -326.913026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.913026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.082497 (E_RNA)
where:
Base-Base interactions energy: -234.280
where: short stacking energy: -85.148
Base-Backbone interact. energy: -0.437
local terms energy: -105.365428
where:
bonds (distance) C4'-P energy: -19.663
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -25.741
flat angles P-C4'-P energy: -5.130
tors. eta vs tors. theta energy: -26.603
Dist. restrs. and SS energy: 13.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -545.163903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.163903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.241734 (E_RNA)
where:
Base-Base interactions energy: -392.338
where: short stacking energy: -150.429
Base-Backbone interact. energy: -0.001
local terms energy: -152.902149
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -24.097
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -516.150956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.150956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.700419 (E_RNA)
where:
Base-Base interactions energy: -363.300
where: short stacking energy: -135.369
Base-Backbone interact. energy: -0.083
local terms energy: -153.317160
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -46.743
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: 5
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -506.214788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.214788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.864141 (E_RNA)
where:
Base-Base interactions energy: -373.100
where: short stacking energy: -143.113
Base-Backbone interact. energy: -0.062
local terms energy: -133.702282
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -14.620
flat angles C4'-P-C4' energy: -25.053
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -47.728
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -517.302141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.302141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.734182 (E_RNA)
where:
Base-Base interactions energy: -371.625
where: short stacking energy: -142.625
Base-Backbone interact. energy: -0.001
local terms energy: -146.801199
where:
bonds (distance) C4'-P energy: -19.383
bonds (distance) P-C4' energy: -25.029
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -46.651
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 365
Temperature: 1.157143
Total energy: -445.841699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.841699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.718939 (E_RNA)
where:
Base-Base interactions energy: -330.326
where: short stacking energy: -118.437
Base-Backbone interact. energy: 1.466
local terms energy: -117.859206
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -19.297
flat angles C4'-P-C4' energy: -22.631
flat angles P-C4'-P energy: -18.362
tors. eta vs tors. theta energy: -34.750
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: 6, replica: 3
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -370.582816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.582816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.965468 (E_RNA)
where:
Base-Base interactions energy: -256.861
where: short stacking energy: -91.918
Base-Backbone interact. energy: -0.823
local terms energy: -119.281625
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -27.190
flat angles P-C4'-P energy: -17.234
tors. eta vs tors. theta energy: -25.270
Dist. restrs. and SS energy: 6.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -402.992248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.992248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.912371 (E_RNA)
where:
Base-Base interactions energy: -295.389
where: short stacking energy: -104.905
Base-Backbone interact. energy: -0.853
local terms energy: -109.670404
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -19.694
flat angles P-C4'-P energy: -9.565
tors. eta vs tors. theta energy: -32.541
Dist. restrs. and SS energy: 2.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -355.586302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.586302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.528068 (E_RNA)
where:
Base-Base interactions energy: -251.962
where: short stacking energy: -89.851
Base-Backbone interact. energy: -1.757
local terms energy: -110.809236
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -15.509
tors. eta vs tors. theta energy: -29.934
Dist. restrs. and SS energy: 8.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -545.463587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.463587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.725758 (E_RNA)
where:
Base-Base interactions energy: -388.414
where: short stacking energy: -148.445
Base-Backbone interact. energy: -0.123
local terms energy: -157.188995
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -522.887601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.887601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.130220 (E_RNA)
where:
Base-Base interactions energy: -372.309
where: short stacking energy: -137.506
Base-Backbone interact. energy: -0.001
local terms energy: -150.819517
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -32.973
flat angles C4'-P-C4' energy: -25.078
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -511.830724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.830724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.152521 (E_RNA)
where:
Base-Base interactions energy: -366.597
where: short stacking energy: -138.086
Base-Backbone interact. energy: -0.246
local terms energy: -145.308993
where:
bonds (distance) C4'-P energy: -21.422
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -49.156
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -492.725226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.725226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.379057 (E_RNA)
where:
Base-Base interactions energy: -362.194
where: short stacking energy: -135.804
Base-Backbone interact. energy: -0.006
local terms energy: -131.179202
where:
bonds (distance) C4'-P energy: -24.225
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -25.588
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -45.051
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: 5, replica: 6
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -452.018114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.018114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.400370 (E_RNA)
where:
Base-Base interactions energy: -340.649
where: short stacking energy: -123.112
Base-Backbone interact. energy: -0.169
local terms energy: -111.582575
where:
bonds (distance) C4'-P energy: -17.586
bonds (distance) P-C4' energy: -22.428
flat angles C4'-P-C4' energy: -17.750
flat angles P-C4'-P energy: -18.649
tors. eta vs tors. theta energy: -35.170
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: 3
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -371.955514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.955514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.162948 (E_RNA)
where:
Base-Base interactions energy: -265.874
where: short stacking energy: -89.850
Base-Backbone interact. energy: -0.541
local terms energy: -111.748062
where:
bonds (distance) C4'-P energy: -27.425
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -25.504
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -27.877
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: 7, replica: 8
=====================================
Write number: 366
Temperature: 1.285714
Total energy: -409.872130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.872130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.986668 (E_RNA)
where:
Base-Base interactions energy: -298.903
where: short stacking energy: -109.973
Base-Backbone interact. energy: 1.895
local terms energy: -114.979153
where:
bonds (distance) C4'-P energy: -14.631
bonds (distance) P-C4' energy: -23.941
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -31.864
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: 1
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -313.466469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.466469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.159705 (E_RNA)
where:
Base-Base interactions energy: -223.618
where: short stacking energy: -86.950
Base-Backbone interact. energy: 0.879
local terms energy: -103.420215
where:
bonds (distance) C4'-P energy: -16.781
bonds (distance) P-C4' energy: -20.114
flat angles C4'-P-C4' energy: -22.269
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -20.870
Dist. restrs. and SS energy: 12.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -530.648431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.648431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.734402 (E_RNA)
where:
Base-Base interactions energy: -376.009
where: short stacking energy: -144.229
Base-Backbone interact. energy: -0.001
local terms energy: -154.725233
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -48.653
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: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -527.536665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.536665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.823349 (E_RNA)
where:
Base-Base interactions energy: -375.213
where: short stacking energy: -138.822
Base-Backbone interact. energy: -0.004
local terms energy: -152.606439
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -28.976
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -48.038
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -497.504037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.504037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.465010 (E_RNA)
where:
Base-Base interactions energy: -362.432
where: short stacking energy: -137.141
Base-Backbone interact. energy: -0.047
local terms energy: -135.985898
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -23.362
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -43.845
Dist. restrs. and SS energy: 0.961 (S_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: 367
Temperature: 1.092857
Total energy: -493.194328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.194328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.391235 (E_RNA)
where:
Base-Base interactions energy: -359.806
where: short stacking energy: -133.820
Base-Backbone interact. energy: -0.145
local terms energy: -133.439966
where:
bonds (distance) C4'-P energy: -20.111
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -22.819
flat angles P-C4'-P energy: -18.278
tors. eta vs tors. theta energy: -46.851
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: 6
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -438.416677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.416677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.715493 (E_RNA)
where:
Base-Base interactions energy: -326.615
where: short stacking energy: -117.861
Base-Backbone interact. energy: -0.473
local terms energy: -112.627098
where:
bonds (distance) C4'-P energy: -19.796
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -16.259
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -35.645
Dist. restrs. and SS energy: 1.299 (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: 8
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -421.821035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.821035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.394742 (E_RNA)
where:
Base-Base interactions energy: -314.191
where: short stacking energy: -107.356
Base-Backbone interact. energy: 0.678
local terms energy: -110.881650
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -19.894
flat angles P-C4'-P energy: -17.233
tors. eta vs tors. theta energy: -31.623
Dist. restrs. and SS energy: 2.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -335.427453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.427453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.129587 (E_RNA)
where:
Base-Base interactions energy: -238.394
where: short stacking energy: -95.985
Base-Backbone interact. energy: -0.249
local terms energy: -109.486501
where:
bonds (distance) C4'-P energy: -23.778
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -22.059
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -22.759
Dist. restrs. and SS energy: 12.702 (S_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: 367
Temperature: 1.350000
Total energy: -316.766787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.766787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.625146 (E_RNA)
where:
Base-Base interactions energy: -218.499
where: short stacking energy: -83.137
Base-Backbone interact. energy: -0.075
local terms energy: -108.050897
where:
bonds (distance) C4'-P energy: -13.549
bonds (distance) P-C4' energy: -22.947
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -15.991
tors. eta vs tors. theta energy: -25.691
Dist. restrs. and SS energy: 9.858 (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: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -538.878452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.878452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.271234 (E_RNA)
where:
Base-Base interactions energy: -390.625
where: short stacking energy: -150.383
Base-Backbone interact. energy: -0.002
local terms energy: -148.643774
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -24.028
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -46.162
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -536.399348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.399348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.505709 (E_RNA)
where:
Base-Base interactions energy: -379.665
where: short stacking energy: -145.974
Base-Backbone interact. energy: -0.004
local terms energy: -156.837396
where:
bonds (distance) C4'-P energy: -29.999
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -48.312
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -503.617151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.617151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.154486 (E_RNA)
where:
Base-Base interactions energy: -368.436
where: short stacking energy: -137.460
Base-Backbone interact. energy: -0.004
local terms energy: -135.714724
where:
bonds (distance) C4'-P energy: -17.704
bonds (distance) P-C4' energy: -22.149
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -44.075
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: 4, replica: 5
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -488.300136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.300136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.998866 (E_RNA)
where:
Base-Base interactions energy: -351.959
where: short stacking energy: -131.318
Base-Backbone interact. energy: -0.128
local terms energy: -136.911809
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -24.069
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -42.350
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: 5, replica: 6
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -456.399077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.399077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.173384 (E_RNA)
where:
Base-Base interactions energy: -329.162
where: short stacking energy: -120.164
Base-Backbone interact. energy: -0.373
local terms energy: -128.638113
where:
bonds (distance) C4'-P energy: -23.786
bonds (distance) P-C4' energy: -19.933
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -18.351
tors. eta vs tors. theta energy: -35.546
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -418.916284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.916284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.098257 (E_RNA)
where:
Base-Base interactions energy: -309.332
where: short stacking energy: -106.342
Base-Backbone interact. energy: -0.260
local terms energy: -111.506779
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -22.625
flat angles P-C4'-P energy: -9.071
tors. eta vs tors. theta energy: -34.718
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -357.614624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.614624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.285697 (E_RNA)
where:
Base-Base interactions energy: -256.612
where: short stacking energy: -92.573
Base-Backbone interact. energy: 0.173
local terms energy: -107.846872
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -18.610
flat angles C4'-P-C4' energy: -23.100
flat angles P-C4'-P energy: -13.787
tors. eta vs tors. theta energy: -26.406
Dist. restrs. and SS energy: 6.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -311.082450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.082450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.339909 (E_RNA)
where:
Base-Base interactions energy: -236.607
where: short stacking energy: -83.589
Base-Backbone interact. energy: -0.715
local terms energy: -89.018262
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -23.392
flat angles P-C4'-P energy: -5.630
tors. eta vs tors. theta energy: -17.614
Dist. restrs. and SS energy: 15.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -540.963104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.963104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.182740 (E_RNA)
where:
Base-Base interactions energy: -388.558
where: short stacking energy: -147.305
Base-Backbone interact. energy: -0.003
local terms energy: -152.621178
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -517.840506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.840506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.022402 (E_RNA)
where:
Base-Base interactions energy: -375.502
where: short stacking energy: -143.820
Base-Backbone interact. energy: -0.008
local terms energy: -142.511634
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -23.315
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -43.967
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: 4
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -517.538183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.538183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.199721 (E_RNA)
where:
Base-Base interactions energy: -373.440
where: short stacking energy: -144.142
Base-Backbone interact. energy: -0.246
local terms energy: -144.513984
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -47.596
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -466.925141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.925141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.672775 (E_RNA)
where:
Base-Base interactions energy: -343.430
where: short stacking energy: -128.176
Base-Backbone interact. energy: 0.892
local terms energy: -128.134843
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -17.296
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -17.687
tors. eta vs tors. theta energy: -35.345
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 369
Temperature: 1.157143
Total energy: -474.806495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.806495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.070790 (E_RNA)
where:
Base-Base interactions energy: -347.953
where: short stacking energy: -127.787
Base-Backbone interact. energy: -0.003
local terms energy: -127.115345
where:
bonds (distance) C4'-P energy: -19.141
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -24.636
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -42.482
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: 8
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -423.927142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.927142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.838157 (E_RNA)
where:
Base-Base interactions energy: -313.350
where: short stacking energy: -120.583
Base-Backbone interact. energy: 0.149
local terms energy: -116.637775
where:
bonds (distance) C4'-P energy: -19.709
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -24.749
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -32.462
Dist. restrs. and SS energy: 5.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -356.578487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.578487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.602042 (E_RNA)
where:
Base-Base interactions energy: -261.372
where: short stacking energy: -97.685
Base-Backbone interact. energy: 1.879
local terms energy: -105.108635
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -21.927
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -10.715
tors. eta vs tors. theta energy: -29.705
Dist. restrs. and SS energy: 8.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -349.040630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.040630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.919086 (E_RNA)
where:
Base-Base interactions energy: -245.688
where: short stacking energy: -91.277
Base-Backbone interact. energy: 1.405
local terms energy: -113.636271
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -23.333
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -11.346
tors. eta vs tors. theta energy: -22.841
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: 1, replica: 2
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -522.804227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.804227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.365473 (E_RNA)
where:
Base-Base interactions energy: -367.306
where: short stacking energy: -142.415
Base-Backbone interact. energy: -0.002
local terms energy: -156.057293
where:
bonds (distance) C4'-P energy: -32.998
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -45.410
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -522.434126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.434126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.850558 (E_RNA)
where:
Base-Base interactions energy: -378.337
where: short stacking energy: -145.060
Base-Backbone interact. energy: -0.003
local terms energy: -144.510609
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -45.698
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.028571
Total energy: -515.016275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.016275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.346922 (E_RNA)
where:
Base-Base interactions energy: -372.208
where: short stacking energy: -141.425
Base-Backbone interact. energy: 0.490
local terms energy: -143.629773
where:
bonds (distance) C4'-P energy: -21.182
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -46.308
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 370
Temperature: 1.092857
Total energy: -474.650926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.650926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.982099 (E_RNA)
where:
Base-Base interactions energy: -347.574
where: short stacking energy: -131.185
Base-Backbone interact. energy: 0.729
local terms energy: -129.136615
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -24.768
flat angles P-C4'-P energy: -17.819
tors. eta vs tors. theta energy: -35.571
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -473.824027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.285461 (E_RNA)
where:
Base-Base interactions energy: -347.870
where: short stacking energy: -131.558
Base-Backbone interact. energy: 0.535
local terms energy: -126.950483
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -21.428
flat angles C4'-P-C4' energy: -17.903
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -41.924
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -424.546640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.546640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.851122 (E_RNA)
where:
Base-Base interactions energy: -301.297
where: short stacking energy: -107.436
Base-Backbone interact. energy: 1.832
local terms energy: -127.386500
where:
bonds (distance) C4'-P energy: -19.262
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -35.713
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -372.198336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.198336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.323587 (E_RNA)
where:
Base-Base interactions energy: -269.461
where: short stacking energy: -98.752
Base-Backbone interact. energy: 6.300
local terms energy: -114.162909
where:
bonds (distance) C4'-P energy: -19.023
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -12.608
tors. eta vs tors. theta energy: -26.790
Dist. restrs. and SS energy: 5.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -335.777980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.777980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.206194 (E_RNA)
where:
Base-Base interactions energy: -241.420
where: short stacking energy: -81.989
Base-Backbone interact. energy: -0.580
local terms energy: -102.205939
where:
bonds (distance) C4'-P energy: -18.087
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -22.292
flat angles P-C4'-P energy: -9.408
tors. eta vs tors. theta energy: -26.478
Dist. restrs. and SS energy: 8.428 (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: 2
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -530.238979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.238979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.320064 (E_RNA)
where:
Base-Base interactions energy: -378.494
where: short stacking energy: -144.747
Base-Backbone interact. energy: -0.162
local terms energy: -151.663599
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -47.178
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: 4
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -521.987424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.987424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.315390 (E_RNA)
where:
Base-Base interactions energy: -374.531
where: short stacking energy: -138.774
Base-Backbone interact. energy: -0.001
local terms energy: -147.783480
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -27.868
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 371
Temperature: 1.028571
Total energy: -515.302845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.302845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.600179 (E_RNA)
where:
Base-Base interactions energy: -381.020
where: short stacking energy: -145.901
Base-Backbone interact. energy: -0.001
local terms energy: -134.579714
where:
bonds (distance) C4'-P energy: -23.092
bonds (distance) P-C4' energy: -20.884
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -16.307
tors. eta vs tors. theta energy: -47.609
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -507.698977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.698977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.326011 (E_RNA)
where:
Base-Base interactions energy: -368.403
where: short stacking energy: -138.315
Base-Backbone interact. energy: -0.002
local terms energy: -139.921008
where:
bonds (distance) C4'-P energy: -21.770
bonds (distance) P-C4' energy: -21.581
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -45.362
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 371
Temperature: 1.157143
Total energy: -444.072511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.072511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.570366 (E_RNA)
where:
Base-Base interactions energy: -321.078
where: short stacking energy: -115.791
Base-Backbone interact. energy: 1.303
local terms energy: -127.795378
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -23.212
tors. eta vs tors. theta energy: -32.790
Dist. restrs. and SS energy: 3.498 (S_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: 371
Temperature: 1.221429
Total energy: -417.279858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.279858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.690628 (E_RNA)
where:
Base-Base interactions energy: -300.827
where: short stacking energy: -108.743
Base-Backbone interact. energy: -0.984
local terms energy: -118.879482
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -17.594
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -33.488
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -372.903642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.903642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.288800 (E_RNA)
where:
Base-Base interactions energy: -286.275
where: short stacking energy: -101.551
Base-Backbone interact. energy: 2.913
local terms energy: -92.926989
where:
bonds (distance) C4'-P energy: -14.375
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -17.981
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -26.760
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: 8, replica: 1
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -310.377170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.377170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.485916 (E_RNA)
where:
Base-Base interactions energy: -231.134
where: short stacking energy: -84.745
Base-Backbone interact. energy: -0.257
local terms energy: -87.095147
where:
bonds (distance) C4'-P energy: -18.485
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -13.405
flat angles P-C4'-P energy: -15.376
tors. eta vs tors. theta energy: -20.912
Dist. restrs. and SS energy: 8.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -532.182522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.182522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.449879 (E_RNA)
where:
Base-Base interactions energy: -381.870
where: short stacking energy: -150.080
Base-Backbone interact. energy: -0.002
local terms energy: -150.578168
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -24.140
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -527.667218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.667218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.059266 (E_RNA)
where:
Base-Base interactions energy: -364.949
where: short stacking energy: -140.573
Base-Backbone interact. energy: 0.273
local terms energy: -163.383991
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -28.242
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -49.487
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: 3, replica: 5
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -500.293911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.293911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.109677 (E_RNA)
where:
Base-Base interactions energy: -361.517
where: short stacking energy: -139.345
Base-Backbone interact. energy: 0.307
local terms energy: -139.899812
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -26.101
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -42.803
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -499.269194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.269194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.626171 (E_RNA)
where:
Base-Base interactions energy: -361.771
where: short stacking energy: -134.467
Base-Backbone interact. energy: -0.123
local terms energy: -137.732391
where:
bonds (distance) C4'-P energy: -15.996
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -25.604
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -45.961
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -445.302519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.302519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.860913 (E_RNA)
where:
Base-Base interactions energy: -331.820
where: short stacking energy: -123.895
Base-Backbone interact. energy: 3.523
local terms energy: -118.564342
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -22.752
flat angles C4'-P-C4' energy: -23.605
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -37.512
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -404.557198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.557198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.149197 (E_RNA)
where:
Base-Base interactions energy: -299.630
where: short stacking energy: -105.006
Base-Backbone interact. energy: -0.105
local terms energy: -107.414220
where:
bonds (distance) C4'-P energy: -16.628
bonds (distance) P-C4' energy: -19.613
flat angles C4'-P-C4' energy: -25.653
flat angles P-C4'-P energy: -13.331
tors. eta vs tors. theta energy: -32.190
Dist. restrs. and SS energy: 2.592 (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: 3
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -353.825104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.825104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.918950 (E_RNA)
where:
Base-Base interactions energy: -268.887
where: short stacking energy: -88.332
Base-Backbone interact. energy: 2.119
local terms energy: -96.150246
where:
bonds (distance) C4'-P energy: -16.777
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -15.067
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -20.160
Dist. restrs. and SS energy: 9.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -310.200292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.200292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.883632 (E_RNA)
where:
Base-Base interactions energy: -230.369
where: short stacking energy: -86.757
Base-Backbone interact. energy: 10.166
local terms energy: -103.681133
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -26.700
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -25.041
Dist. restrs. and SS energy: 13.683 (S_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: 373
Temperature: 0.900000
Total energy: -529.420169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.420169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.710526 (E_RNA)
where:
Base-Base interactions energy: -383.157
where: short stacking energy: -149.878
Base-Backbone interact. energy: -0.001
local terms energy: -146.552963
where:
bonds (distance) C4'-P energy: -28.088
bonds (distance) P-C4' energy: -21.076
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -47.978
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -517.160772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.044074 (E_RNA)
where:
Base-Base interactions energy: -365.144
where: short stacking energy: -142.573
Base-Backbone interact. energy: -0.008
local terms energy: -152.892448
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -48.411
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -505.171444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.171444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.597825 (E_RNA)
where:
Base-Base interactions energy: -361.022
where: short stacking energy: -141.474
Base-Backbone interact. energy: -0.002
local terms energy: -144.573741
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -45.627
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -506.177331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.177331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.735245 (E_RNA)
where:
Base-Base interactions energy: -366.124
where: short stacking energy: -135.091
Base-Backbone interact. energy: -0.001
local terms energy: -140.610868
where:
bonds (distance) C4'-P energy: -15.866
bonds (distance) P-C4' energy: -20.292
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -48.431
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -447.780052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.780052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.885645 (E_RNA)
where:
Base-Base interactions energy: -325.008
where: short stacking energy: -118.694
Base-Backbone interact. energy: -0.567
local terms energy: -123.311016
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -23.723
flat angles C4'-P-C4' energy: -22.379
flat angles P-C4'-P energy: -17.875
tors. eta vs tors. theta energy: -37.068
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: 6, replica: 8
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -392.575164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.575164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.708332 (E_RNA)
where:
Base-Base interactions energy: -286.316
where: short stacking energy: -109.145
Base-Backbone interact. energy: -2.068
local terms energy: -111.324622
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -16.821
flat angles P-C4'-P energy: -15.200
tors. eta vs tors. theta energy: -32.378
Dist. restrs. and SS energy: 7.133 (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: 373
Temperature: 1.285714
Total energy: -362.786148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.786148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.568578 (E_RNA)
where:
Base-Base interactions energy: -276.542
where: short stacking energy: -93.836
Base-Backbone interact. energy: 1.458
local terms energy: -97.484195
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -18.009
flat angles C4'-P-C4' energy: -24.195
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -26.404
Dist. restrs. and SS energy: 9.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -332.427335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.427335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.361008 (E_RNA)
where:
Base-Base interactions energy: -232.480
where: short stacking energy: -86.968
Base-Backbone interact. energy: 1.377
local terms energy: -110.257864
where:
bonds (distance) C4'-P energy: -20.335
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -21.895
flat angles P-C4'-P energy: -16.285
tors. eta vs tors. theta energy: -26.248
Dist. restrs. and SS energy: 8.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -531.743796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.743796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.129865 (E_RNA)
where:
Base-Base interactions energy: -381.145
where: short stacking energy: -145.741
Base-Backbone interact. energy: -0.414
local terms energy: -150.570406
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -47.023
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: 2
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -524.201123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.201123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.542835 (E_RNA)
where:
Base-Base interactions energy: -369.320
where: short stacking energy: -145.618
Base-Backbone interact. energy: -0.061
local terms energy: -155.211332
where:
bonds (distance) C4'-P energy: -22.246
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -49.603
Dist. restrs. and SS energy: 0.342 (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: 7
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -516.579801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.579801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.116970 (E_RNA)
where:
Base-Base interactions energy: -369.144
where: short stacking energy: -142.323
Base-Backbone interact. energy: -0.471
local terms energy: -147.502379
where:
bonds (distance) C4'-P energy: -25.653
bonds (distance) P-C4' energy: -24.113
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -46.802
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: 4, replica: 5
=====================================
Write number: 374
Temperature: 1.092857
Total energy: -502.257468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.257468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.471873 (E_RNA)
where:
Base-Base interactions energy: -366.223
where: short stacking energy: -139.831
Base-Backbone interact. energy: -0.001
local terms energy: -136.247973
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -43.485
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -460.863011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.863011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.931383 (E_RNA)
where:
Base-Base interactions energy: -325.435
where: short stacking energy: -125.118
Base-Backbone interact. energy: -0.032
local terms energy: -136.465003
where:
bonds (distance) C4'-P energy: -23.708
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -27.235
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -35.771
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -402.386971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.386971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.111035 (E_RNA)
where:
Base-Base interactions energy: -284.868
where: short stacking energy: -110.135
Base-Backbone interact. energy: -1.351
local terms energy: -121.891352
where:
bonds (distance) C4'-P energy: -22.118
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -25.515
flat angles P-C4'-P energy: -10.997
tors. eta vs tors. theta energy: -34.358
Dist. restrs. and SS energy: 5.724 (S_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: 374
Temperature: 1.285714
Total energy: -331.919729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.919729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.845244 (E_RNA)
where:
Base-Base interactions energy: -238.975
where: short stacking energy: -84.448
Base-Backbone interact. energy: 2.252
local terms energy: -101.122340
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -21.841
flat angles P-C4'-P energy: -16.834
tors. eta vs tors. theta energy: -23.499
Dist. restrs. and SS energy: 5.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -295.775595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.775595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.051153 (E_RNA)
where:
Base-Base interactions energy: -228.979
where: short stacking energy: -83.583
Base-Backbone interact. energy: 4.442
local terms energy: -84.514233
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -16.403
flat angles C4'-P-C4' energy: -13.682
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -19.761
Dist. restrs. and SS energy: 13.276 (S_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: 375
Temperature: 0.900000
Total energy: -532.141666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.141666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.476873 (E_RNA)
where:
Base-Base interactions energy: -374.269
where: short stacking energy: -141.505
Base-Backbone interact. energy: -0.000
local terms energy: -158.311822
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -521.470006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.470006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.735915 (E_RNA)
where:
Base-Base interactions energy: -373.769
where: short stacking energy: -143.078
Base-Backbone interact. energy: -0.001
local terms energy: -147.965817
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -46.839
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: 3, replica: 2
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -514.823539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.823539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.172871 (E_RNA)
where:
Base-Base interactions energy: -368.980
where: short stacking energy: -139.229
Base-Backbone interact. energy: -0.003
local terms energy: -146.189956
where:
bonds (distance) C4'-P energy: -28.965
bonds (distance) P-C4' energy: -25.931
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -13.761
tors. eta vs tors. theta energy: -46.737
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -511.625049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.625049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.047522 (E_RNA)
where:
Base-Base interactions energy: -376.568
where: short stacking energy: -146.676
Base-Backbone interact. energy: -0.001
local terms energy: -135.478223
where:
bonds (distance) C4'-P energy: -23.213
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -26.597
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -44.441
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: 5, replica: 6
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -446.950484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.950484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.758035 (E_RNA)
where:
Base-Base interactions energy: -322.669
where: short stacking energy: -122.542
Base-Backbone interact. energy: 1.361
local terms energy: -130.449720
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -25.603
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -36.499
Dist. restrs. and SS energy: 4.808 (S_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: 375
Temperature: 1.221429
Total energy: -434.513008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.513008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.467328 (E_RNA)
where:
Base-Base interactions energy: -317.251
where: short stacking energy: -120.737
Base-Backbone interact. energy: 0.099
local terms energy: -119.315558
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -20.723
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -14.381
tors. eta vs tors. theta energy: -33.530
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -368.357360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.357360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.154206 (E_RNA)
where:
Base-Base interactions energy: -278.701
where: short stacking energy: -94.977
Base-Backbone interact. energy: 8.125
local terms energy: -99.577899
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -20.098
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -24.219
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -235.365475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.365475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.144388 (E_RNA)
where:
Base-Base interactions energy: -172.588
where: short stacking energy: -48.436
Base-Backbone interact. energy: -0.089
local terms energy: -75.467275
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -15.768
flat angles C4'-P-C4' energy: -20.006
flat angles P-C4'-P energy: -9.708
tors. eta vs tors. theta energy: -11.650
Dist. restrs. and SS energy: 12.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -533.472920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.472920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.818953 (E_RNA)
where:
Base-Base interactions energy: -381.448
where: short stacking energy: -150.560
Base-Backbone interact. energy: -0.002
local terms energy: -152.369109
where:
bonds (distance) C4'-P energy: -27.134
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -45.497
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -525.516360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.022263 (E_RNA)
where:
Base-Base interactions energy: -386.518
where: short stacking energy: -146.663
Base-Backbone interact. energy: -0.041
local terms energy: -139.462724
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -17.496
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -45.830
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -506.178882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.178882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.885268 (E_RNA)
where:
Base-Base interactions energy: -366.334
where: short stacking energy: -140.036
Base-Backbone interact. energy: -0.001
local terms energy: -140.549984
where:
bonds (distance) C4'-P energy: -24.465
bonds (distance) P-C4' energy: -24.724
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -17.115
tors. eta vs tors. theta energy: -45.432
Dist. restrs. and SS energy: 0.706 (S_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: 376
Temperature: 1.092857
Total energy: -494.607564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.607564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.990929 (E_RNA)
where:
Base-Base interactions energy: -356.415
where: short stacking energy: -136.057
Base-Backbone interact. energy: -0.015
local terms energy: -138.561600
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -45.194
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -432.955669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.955669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.261248 (E_RNA)
where:
Base-Base interactions energy: -308.370
where: short stacking energy: -109.873
Base-Backbone interact. energy: 2.267
local terms energy: -129.157730
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -31.695
Dist. restrs. and SS energy: 2.306 (S_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: 376
Temperature: 1.221429
Total energy: -418.706407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.706407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.172194 (E_RNA)
where:
Base-Base interactions energy: -310.719
where: short stacking energy: -118.430
Base-Backbone interact. energy: 1.377
local terms energy: -116.830101
where:
bonds (distance) C4'-P energy: -15.948
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -25.867
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -39.255
Dist. restrs. and SS energy: 7.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -357.821960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.821960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.082827 (E_RNA)
where:
Base-Base interactions energy: -267.349
where: short stacking energy: -100.894
Base-Backbone interact. energy: 0.563
local terms energy: -100.296497
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -17.424
flat angles C4'-P-C4' energy: -25.079
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: -22.647
Dist. restrs. and SS energy: 9.261 (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: 1
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -254.791992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.791992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.980102 (E_RNA)
where:
Base-Base interactions energy: -186.687
where: short stacking energy: -60.217
Base-Backbone interact. energy: 1.349
local terms energy: -82.641955
where:
bonds (distance) C4'-P energy: -26.949
bonds (distance) P-C4' energy: -23.842
flat angles C4'-P-C4' energy: -11.697
flat angles P-C4'-P energy: -9.988
tors. eta vs tors. theta energy: -10.165
Dist. restrs. and SS energy: 13.188 (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: 4
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -538.946501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.946501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.068125 (E_RNA)
where:
Base-Base interactions energy: -377.485
where: short stacking energy: -142.698
Base-Backbone interact. energy: -0.004
local terms energy: -161.580005
where:
bonds (distance) C4'-P energy: -26.303
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -26.966
tors. eta vs tors. theta energy: -47.765
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -530.680873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.680873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.825101 (E_RNA)
where:
Base-Base interactions energy: -378.039
where: short stacking energy: -145.696
Base-Backbone interact. energy: -0.001
local terms energy: -153.327285
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -23.389
tors. eta vs tors. theta energy: -47.639
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -517.251207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.251207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.746734 (E_RNA)
where:
Base-Base interactions energy: -369.962
where: short stacking energy: -144.886
Base-Backbone interact. energy: -0.001
local terms energy: -147.783170
where:
bonds (distance) C4'-P energy: -20.499
bonds (distance) P-C4' energy: -22.057
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -26.298
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -492.778962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.778962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.067168 (E_RNA)
where:
Base-Base interactions energy: -371.245
where: short stacking energy: -132.387
Base-Backbone interact. energy: -0.055
local terms energy: -121.767714
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -14.758
flat angles C4'-P-C4' energy: -25.876
flat angles P-C4'-P energy: -11.103
tors. eta vs tors. theta energy: -44.175
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -441.026256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.026256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.433356 (E_RNA)
where:
Base-Base interactions energy: -314.823
where: short stacking energy: -113.096
Base-Backbone interact. energy: 2.315
local terms energy: -132.925070
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -23.389
flat angles C4'-P-C4' energy: -28.681
flat angles P-C4'-P energy: -17.779
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -433.490219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.490219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.312349 (E_RNA)
where:
Base-Base interactions energy: -323.856
where: short stacking energy: -117.800
Base-Backbone interact. energy: 2.983
local terms energy: -119.439148
where:
bonds (distance) C4'-P energy: -20.760
bonds (distance) P-C4' energy: -18.352
flat angles C4'-P-C4' energy: -25.020
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -34.932
Dist. restrs. and SS energy: 6.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -371.427608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.427608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.673037 (E_RNA)
where:
Base-Base interactions energy: -278.344
where: short stacking energy: -103.011
Base-Backbone interact. energy: 4.388
local terms energy: -101.716571
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -23.808
flat angles C4'-P-C4' energy: -20.959
flat angles P-C4'-P energy: -10.936
tors. eta vs tors. theta energy: -30.666
Dist. restrs. and SS energy: 4.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -305.160759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.160759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.377122 (E_RNA)
where:
Base-Base interactions energy: -220.005
where: short stacking energy: -80.960
Base-Backbone interact. energy: -0.389
local terms energy: -93.983667
where:
bonds (distance) C4'-P energy: -18.663
bonds (distance) P-C4' energy: -21.699
flat angles C4'-P-C4' energy: -20.771
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -21.637
Dist. restrs. and SS energy: 9.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -544.679487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.679487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.085310 (E_RNA)
where:
Base-Base interactions energy: -387.087
where: short stacking energy: -146.505
Base-Backbone interact. energy: -0.001
local terms energy: -158.111459
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -30.839
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -526.923344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.923344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.243583 (E_RNA)
where:
Base-Base interactions energy: -368.640
where: short stacking energy: -138.416
Base-Backbone interact. energy: -0.000
local terms energy: -159.224248
where:
bonds (distance) C4'-P energy: -25.760
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -29.098
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -48.452
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.028571
Total energy: -523.067602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.067602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.230530 (E_RNA)
where:
Base-Base interactions energy: -376.107
where: short stacking energy: -145.294
Base-Backbone interact. energy: -0.001
local terms energy: -147.122738
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -23.118
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -49.627
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: 4, replica: 5
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -501.219941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.219941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.571613 (E_RNA)
where:
Base-Base interactions energy: -367.539
where: short stacking energy: -136.321
Base-Backbone interact. energy: -0.002
local terms energy: -134.030388
where:
bonds (distance) C4'-P energy: -21.174
bonds (distance) P-C4' energy: -20.014
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -46.420
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -437.739668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.739668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.275142 (E_RNA)
where:
Base-Base interactions energy: -316.693
where: short stacking energy: -115.513
Base-Backbone interact. energy: 0.285
local terms energy: -124.866906
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -22.602
flat angles C4'-P-C4' energy: -25.607
flat angles P-C4'-P energy: -17.468
tors. eta vs tors. theta energy: -37.620
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -418.192881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.192881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.169580 (E_RNA)
where:
Base-Base interactions energy: -301.745
where: short stacking energy: -105.753
Base-Backbone interact. energy: -0.800
local terms energy: -120.624767
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -23.685
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -30.063
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -356.928628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.928628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.949652 (E_RNA)
where:
Base-Base interactions energy: -264.559
where: short stacking energy: -89.023
Base-Backbone interact. energy: -0.645
local terms energy: -96.745771
where:
bonds (distance) C4'-P energy: -14.532
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -10.218
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -24.352
Dist. restrs. and SS energy: 5.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -310.814551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.814551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.813174 (E_RNA)
where:
Base-Base interactions energy: -229.850
where: short stacking energy: -75.639
Base-Backbone interact. energy: -0.585
local terms energy: -92.377789
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -19.673
flat angles C4'-P-C4' energy: -13.269
flat angles P-C4'-P energy: -11.862
tors. eta vs tors. theta energy: -22.027
Dist. restrs. and SS energy: 11.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -528.206535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.206535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.487389 (E_RNA)
where:
Base-Base interactions energy: -375.114
where: short stacking energy: -149.961
Base-Backbone interact. energy: -0.000
local terms energy: -153.372908
where:
bonds (distance) C4'-P energy: -21.972
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -520.966810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.966810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.546109 (E_RNA)
where:
Base-Base interactions energy: -370.787
where: short stacking energy: -145.095
Base-Backbone interact. energy: -0.025
local terms energy: -150.733722
where:
bonds (distance) C4'-P energy: -29.073
bonds (distance) P-C4' energy: -24.846
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -49.164
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: 3, replica: 4
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -517.430869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.430869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.732181 (E_RNA)
where:
Base-Base interactions energy: -374.906
where: short stacking energy: -148.121
Base-Backbone interact. energy: -0.077
local terms energy: -143.411572
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -492.960090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.960090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.372983 (E_RNA)
where:
Base-Base interactions energy: -367.837
where: short stacking energy: -140.898
Base-Backbone interact. energy: -0.012
local terms energy: -125.524539
where:
bonds (distance) C4'-P energy: -15.156
bonds (distance) P-C4' energy: -25.675
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -42.760
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: 6
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -446.388179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.388179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.782301 (E_RNA)
where:
Base-Base interactions energy: -324.815
where: short stacking energy: -117.033
Base-Backbone interact. energy: 0.642
local terms energy: -128.609661
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -13.805
tors. eta vs tors. theta energy: -35.920
Dist. restrs. and SS energy: 6.394 (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: 8
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -423.209465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.209465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.118687 (E_RNA)
where:
Base-Base interactions energy: -303.610
where: short stacking energy: -119.972
Base-Backbone interact. energy: 1.813
local terms energy: -128.321094
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -16.280
tors. eta vs tors. theta energy: -35.484
Dist. restrs. and SS energy: 6.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 379
Temperature: 1.285714
Total energy: -355.115225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.115225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.763578 (E_RNA)
where:
Base-Base interactions energy: -252.186
where: short stacking energy: -85.718
Base-Backbone interact. energy: 1.348
local terms energy: -111.925863
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -22.641
flat angles C4'-P-C4' energy: -22.346
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -26.609
Dist. restrs. and SS energy: 7.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -318.060893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.060893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.874756 (E_RNA)
where:
Base-Base interactions energy: -228.264
where: short stacking energy: -88.762
Base-Backbone interact. energy: -1.651
local terms energy: -95.959664
where:
bonds (distance) C4'-P energy: -12.069
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -25.523
flat angles P-C4'-P energy: -9.984
tors. eta vs tors. theta energy: -21.737
Dist. restrs. and SS energy: 7.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -530.910913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.910913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.230479 (E_RNA)
where:
Base-Base interactions energy: -388.715
where: short stacking energy: -152.712
Base-Backbone interact. energy: -0.044
local terms energy: -142.471504
where:
bonds (distance) C4'-P energy: -23.485
bonds (distance) P-C4' energy: -20.553
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -529.221689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.221689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.514785 (E_RNA)
where:
Base-Base interactions energy: -373.802
where: short stacking energy: -141.411
Base-Backbone interact. energy: -0.000
local terms energy: -155.712057
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -49.842
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -512.882747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.882747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.529486 (E_RNA)
where:
Base-Base interactions energy: -372.053
where: short stacking energy: -139.920
Base-Backbone interact. energy: -0.001
local terms energy: -141.474896
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -17.391
tors. eta vs tors. theta energy: -47.110
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -498.766581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.766581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.444198 (E_RNA)
where:
Base-Base interactions energy: -371.392
where: short stacking energy: -137.986
Base-Backbone interact. energy: -0.001
local terms energy: -128.050450
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -15.040
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -42.485
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -458.210136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.210136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.345200 (E_RNA)
where:
Base-Base interactions energy: -340.178
where: short stacking energy: -124.506
Base-Backbone interact. energy: -0.627
local terms energy: -118.539632
where:
bonds (distance) C4'-P energy: -14.509
bonds (distance) P-C4' energy: -22.946
flat angles C4'-P-C4' energy: -28.018
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -35.659
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -405.804428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.804428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.337354 (E_RNA)
where:
Base-Base interactions energy: -302.485
where: short stacking energy: -112.601
Base-Backbone interact. energy: 1.149
local terms energy: -106.001280
where:
bonds (distance) C4'-P energy: -16.099
bonds (distance) P-C4' energy: -19.402
flat angles C4'-P-C4' energy: -26.134
flat angles P-C4'-P energy: -11.336
tors. eta vs tors. theta energy: -33.030
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -335.601848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.601848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.131712 (E_RNA)
where:
Base-Base interactions energy: -242.421
where: short stacking energy: -76.928
Base-Backbone interact. energy: 6.317
local terms energy: -107.027711
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -18.643
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -17.899
tors. eta vs tors. theta energy: -27.743
Dist. restrs. and SS energy: 7.530 (S_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: 380
Temperature: 1.350000
Total energy: -299.207690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.207690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.784167 (E_RNA)
where:
Base-Base interactions energy: -220.487
where: short stacking energy: -81.478
Base-Backbone interact. energy: 1.167
local terms energy: -88.464669
where:
bonds (distance) C4'-P energy: -19.617
bonds (distance) P-C4' energy: -12.249
flat angles C4'-P-C4' energy: -25.425
flat angles P-C4'-P energy: -11.001
tors. eta vs tors. theta energy: -20.173
Dist. restrs. and SS energy: 8.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -542.492754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.492754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.734473 (E_RNA)
where:
Base-Base interactions energy: -386.814
where: short stacking energy: -149.302
Base-Backbone interact. energy: -0.001
local terms energy: -155.919381
where:
bonds (distance) C4'-P energy: -21.522
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -33.469
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -529.940992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.940992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.267416 (E_RNA)
where:
Base-Base interactions energy: -389.515
where: short stacking energy: -151.700
Base-Backbone interact. energy: -0.003
local terms energy: -141.861690
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -15.616
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -48.440
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -523.039753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.039753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.709269 (E_RNA)
where:
Base-Base interactions energy: -368.167
where: short stacking energy: -139.231
Base-Backbone interact. energy: -0.002
local terms energy: -155.539517
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -48.498
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -489.013774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.013774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.708321 (E_RNA)
where:
Base-Base interactions energy: -365.081
where: short stacking energy: -135.036
Base-Backbone interact. energy: -0.026
local terms energy: -124.600968
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -19.303
flat angles C4'-P-C4' energy: -25.261
flat angles P-C4'-P energy: -13.424
tors. eta vs tors. theta energy: -44.351
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -456.562478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.562478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.700454 (E_RNA)
where:
Base-Base interactions energy: -323.246
where: short stacking energy: -121.075
Base-Backbone interact. energy: -1.267
local terms energy: -135.188025
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -22.468
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -20.242
tors. eta vs tors. theta energy: -37.987
Dist. restrs. and SS energy: 3.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -407.497518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.497518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.862431 (E_RNA)
where:
Base-Base interactions energy: -286.656
where: short stacking energy: -103.562
Base-Backbone interact. energy: 0.818
local terms energy: -124.023973
where:
bonds (distance) C4'-P energy: -22.218
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -26.919
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -28.891
Dist. restrs. and SS energy: 2.365 (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: 3
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -348.039323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.039323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.145131 (E_RNA)
where:
Base-Base interactions energy: -256.229
where: short stacking energy: -92.705
Base-Backbone interact. energy: 1.615
local terms energy: -99.531227
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -10.653
tors. eta vs tors. theta energy: -19.178
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -325.276051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.276051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.847540 (E_RNA)
where:
Base-Base interactions energy: -239.186
where: short stacking energy: -84.074
Base-Backbone interact. energy: 1.360
local terms energy: -95.022066
where:
bonds (distance) C4'-P energy: -11.670
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -20.299
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -24.571
Dist. restrs. and SS energy: 7.571 (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: 382
Temperature: 0.900000
Total energy: -532.904872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.904872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.160927 (E_RNA)
where:
Base-Base interactions energy: -381.092
where: short stacking energy: -151.839
Base-Backbone interact. energy: -0.000
local terms energy: -152.068250
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -24.307
tors. eta vs tors. theta energy: -47.942
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -524.889364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.889364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.946574 (E_RNA)
where:
Base-Base interactions energy: -367.763
where: short stacking energy: -139.355
Base-Backbone interact. energy: -0.000
local terms energy: -157.183563
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -47.147
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: 2
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -527.794592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.794592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.142570 (E_RNA)
where:
Base-Base interactions energy: -376.640
where: short stacking energy: -142.403
Base-Backbone interact. energy: -0.001
local terms energy: -151.501872
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -24.255
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -49.745
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -497.350130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.350130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.751256 (E_RNA)
where:
Base-Base interactions energy: -373.784
where: short stacking energy: -140.866
Base-Backbone interact. energy: -0.007
local terms energy: -123.960451
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -44.027
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -445.383708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.383708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.195225 (E_RNA)
where:
Base-Base interactions energy: -324.084
where: short stacking energy: -118.804
Base-Backbone interact. energy: -1.100
local terms energy: -126.010845
where:
bonds (distance) C4'-P energy: -20.266
bonds (distance) P-C4' energy: -22.146
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -34.046
Dist. restrs. and SS energy: 5.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -432.252819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.252819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.013227 (E_RNA)
where:
Base-Base interactions energy: -302.563
where: short stacking energy: -98.556
Base-Backbone interact. energy: -0.425
local terms energy: -131.025373
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -33.635
Dist. restrs. and SS energy: 1.760 (S_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: 382
Temperature: 1.285714
Total energy: -367.049100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.049100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.081662 (E_RNA)
where:
Base-Base interactions energy: -270.419
where: short stacking energy: -87.231
Base-Backbone interact. energy: -0.264
local terms energy: -99.398987
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -23.384
flat angles C4'-P-C4' energy: -17.175
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -26.079
Dist. restrs. and SS energy: 3.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -323.801979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.606549 (E_RNA)
where:
Base-Base interactions energy: -226.844
where: short stacking energy: -82.987
Base-Backbone interact. energy: -0.861
local terms energy: -103.902449
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -18.219
flat angles P-C4'-P energy: -12.042
tors. eta vs tors. theta energy: -27.846
Dist. restrs. and SS energy: 7.805 (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: 383
Temperature: 0.900000
Total energy: -536.323976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.323976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.599486 (E_RNA)
where:
Base-Base interactions energy: -388.952
where: short stacking energy: -150.887
Base-Backbone interact. energy: -0.004
local terms energy: -147.643425
where:
bonds (distance) C4'-P energy: -23.089
bonds (distance) P-C4' energy: -21.084
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -47.736
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: 2
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -526.382761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.382761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.840895 (E_RNA)
where:
Base-Base interactions energy: -376.266
where: short stacking energy: -142.125
Base-Backbone interact. energy: -0.002
local terms energy: -150.572731
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -47.420
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: 3, replica: 4
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -522.992417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.992417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.182443 (E_RNA)
where:
Base-Base interactions energy: -368.655
where: short stacking energy: -143.040
Base-Backbone interact. energy: -0.001
local terms energy: -156.191646
where:
bonds (distance) C4'-P energy: -24.851
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.190 (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: 5
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -497.710622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.710622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.391698 (E_RNA)
where:
Base-Base interactions energy: -354.233
where: short stacking energy: -135.429
Base-Backbone interact. energy: -0.126
local terms energy: -144.032659
where:
bonds (distance) C4'-P energy: -20.043
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -28.525
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -46.802
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: 5, replica: 6
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -462.486456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.486456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.311891 (E_RNA)
where:
Base-Base interactions energy: -339.901
where: short stacking energy: -124.258
Base-Backbone interact. energy: -0.795
local terms energy: -124.615807
where:
bonds (distance) C4'-P energy: -18.282
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -34.791
Dist. restrs. and SS energy: 2.825 (S_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: 383
Temperature: 1.221429
Total energy: -396.149503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.149503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.916230 (E_RNA)
where:
Base-Base interactions energy: -280.631
where: short stacking energy: -99.750
Base-Backbone interact. energy: 0.605
local terms energy: -120.889883
where:
bonds (distance) C4'-P energy: -26.499
bonds (distance) P-C4' energy: -26.518
flat angles C4'-P-C4' energy: -21.751
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -31.227
Dist. restrs. and SS energy: 4.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -359.903436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.903436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.799490 (E_RNA)
where:
Base-Base interactions energy: -268.700
where: short stacking energy: -97.965
Base-Backbone interact. energy: -0.178
local terms energy: -94.921508
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -16.257
flat angles C4'-P-C4' energy: -17.190
flat angles P-C4'-P energy: -13.303
tors. eta vs tors. theta energy: -26.582
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -311.344293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.344293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.344890 (E_RNA)
where:
Base-Base interactions energy: -225.814
where: short stacking energy: -80.907
Base-Backbone interact. energy: -0.500
local terms energy: -94.030342
where:
bonds (distance) C4'-P energy: -10.092
bonds (distance) P-C4' energy: -18.341
flat angles C4'-P-C4' energy: -26.662
flat angles P-C4'-P energy: -13.870
tors. eta vs tors. theta energy: -25.066
Dist. restrs. and SS energy: 9.001 (S_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: 384
Temperature: 0.900000
Total energy: -530.407327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.407327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.898857 (E_RNA)
where:
Base-Base interactions energy: -380.098
where: short stacking energy: -143.673
Base-Backbone interact. energy: -0.007
local terms energy: -150.794312
where:
bonds (distance) C4'-P energy: -29.420
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -526.723813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.723813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.363018 (E_RNA)
where:
Base-Base interactions energy: -379.093
where: short stacking energy: -137.092
Base-Backbone interact. energy: -0.006
local terms energy: -148.550615
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -46.475
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -507.526096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.526096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.106742 (E_RNA)
where:
Base-Base interactions energy: -368.173
where: short stacking energy: -136.478
Base-Backbone interact. energy: -0.001
local terms energy: -140.131063
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -24.753
flat angles C4'-P-C4' energy: -27.047
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -44.960
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -496.965123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.965123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.718339 (E_RNA)
where:
Base-Base interactions energy: -361.870
where: short stacking energy: -140.078
Base-Backbone interact. energy: -0.015
local terms energy: -135.832593
where:
bonds (distance) C4'-P energy: -22.073
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -25.395
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -44.832
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: 5, replica: 6
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -466.931245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.931245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.597714 (E_RNA)
where:
Base-Base interactions energy: -331.865
where: short stacking energy: -124.136
Base-Backbone interact. energy: -0.662
local terms energy: -135.070139
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -34.242
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -407.699823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.699823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.409901 (E_RNA)
where:
Base-Base interactions energy: -282.063
where: short stacking energy: -100.980
Base-Backbone interact. energy: 0.026
local terms energy: -129.373040
where:
bonds (distance) C4'-P energy: -17.572
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -34.917
Dist. restrs. and SS energy: 3.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -357.795558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.795558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.435065 (E_RNA)
where:
Base-Base interactions energy: -271.745
where: short stacking energy: -91.570
Base-Backbone interact. energy: 4.150
local terms energy: -95.840332
where:
bonds (distance) C4'-P energy: -16.459
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -20.281
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -21.974
Dist. restrs. and SS energy: 5.640 (S_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: 384
Temperature: 1.350000
Total energy: -301.459304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.459304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.876927 (E_RNA)
where:
Base-Base interactions energy: -215.969
where: short stacking energy: -73.155
Base-Backbone interact. energy: 0.592
local terms energy: -98.499809
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -23.397
flat angles C4'-P-C4' energy: -20.839
flat angles P-C4'-P energy: -7.850
tors. eta vs tors. theta energy: -20.657
Dist. restrs. and SS energy: 12.418 (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: 7
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -529.610399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.610399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.134845 (E_RNA)
where:
Base-Base interactions energy: -375.375
where: short stacking energy: -144.563
Base-Backbone interact. energy: -0.041
local terms energy: -154.718434
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -30.072
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -47.324
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: 2
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -521.569896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.569896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.398561 (E_RNA)
where:
Base-Base interactions energy: -377.084
where: short stacking energy: -147.609
Base-Backbone interact. energy: -0.005
local terms energy: -145.348498
where:
bonds (distance) C4'-P energy: -26.208
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -17.072
tors. eta vs tors. theta energy: -48.147
Dist. restrs. and SS energy: 0.829 (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: 4
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -502.659509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.659509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.029317 (E_RNA)
where:
Base-Base interactions energy: -365.525
where: short stacking energy: -144.617
Base-Backbone interact. energy: -0.002
local terms energy: -137.501692
where:
bonds (distance) C4'-P energy: -23.157
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -44.836
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -491.734899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.734899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.831866 (E_RNA)
where:
Base-Base interactions energy: -355.682
where: short stacking energy: -131.130
Base-Backbone interact. energy: -0.007
local terms energy: -136.143154
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -23.630
flat angles P-C4'-P energy: -17.337
tors. eta vs tors. theta energy: -41.837
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -458.212891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.212891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.008910 (E_RNA)
where:
Base-Base interactions energy: -327.112
where: short stacking energy: -119.532
Base-Backbone interact. energy: 3.251
local terms energy: -140.147256
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -24.051
flat angles C4'-P-C4' energy: -26.655
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -38.819
Dist. restrs. and SS energy: 5.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -414.535205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.535205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.475666 (E_RNA)
where:
Base-Base interactions energy: -302.556
where: short stacking energy: -111.075
Base-Backbone interact. energy: -1.196
local terms energy: -113.723898
where:
bonds (distance) C4'-P energy: -21.061
bonds (distance) P-C4' energy: -17.410
flat angles C4'-P-C4' energy: -26.558
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -30.628
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -348.070764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.070764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.132785 (E_RNA)
where:
Base-Base interactions energy: -256.240
where: short stacking energy: -91.561
Base-Backbone interact. energy: 0.235
local terms energy: -101.128139
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -24.863
flat angles C4'-P-C4' energy: -20.924
flat angles P-C4'-P energy: -10.470
tors. eta vs tors. theta energy: -26.037
Dist. restrs. and SS energy: 9.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -287.260692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.260692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.807683 (E_RNA)
where:
Base-Base interactions energy: -214.427
where: short stacking energy: -72.373
Base-Backbone interact. energy: -1.575
local terms energy: -82.805440
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -20.011
flat angles C4'-P-C4' energy: -18.754
flat angles P-C4'-P energy: -10.841
tors. eta vs tors. theta energy: -21.154
Dist. restrs. and SS energy: 11.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -537.769407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.769407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.280125 (E_RNA)
where:
Base-Base interactions energy: -376.360
where: short stacking energy: -139.885
Base-Backbone interact. energy: -0.002
local terms energy: -161.917987
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -29.166
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -524.900645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.900645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.669779 (E_RNA)
where:
Base-Base interactions energy: -372.310
where: short stacking energy: -140.251
Base-Backbone interact. energy: -0.000
local terms energy: -153.359347
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -48.872
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -522.845593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.845593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.001462 (E_RNA)
where:
Base-Base interactions energy: -374.536
where: short stacking energy: -142.607
Base-Backbone interact. energy: -0.002
local terms energy: -148.463628
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -44.714
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -497.123215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.123215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.964135 (E_RNA)
where:
Base-Base interactions energy: -359.669
where: short stacking energy: -131.325
Base-Backbone interact. energy: -0.239
local terms energy: -138.092308
where:
bonds (distance) C4'-P energy: -30.907
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -26.354
flat angles P-C4'-P energy: -12.412
tors. eta vs tors. theta energy: -46.089
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -423.236392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.236392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.064681 (E_RNA)
where:
Base-Base interactions energy: -293.988
where: short stacking energy: -105.157
Base-Backbone interact. energy: -0.485
local terms energy: -130.591904
where:
bonds (distance) C4'-P energy: -27.470
bonds (distance) P-C4' energy: -27.326
flat angles C4'-P-C4' energy: -23.921
flat angles P-C4'-P energy: -13.786
tors. eta vs tors. theta energy: -38.089
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -454.600144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.600144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.050827 (E_RNA)
where:
Base-Base interactions energy: -314.137
where: short stacking energy: -112.677
Base-Backbone interact. energy: -0.169
local terms energy: -142.745491
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -39.753
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: 386
Temperature: 1.285714
Total energy: -344.884448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.884448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.631992 (E_RNA)
where:
Base-Base interactions energy: -277.392
where: short stacking energy: -95.580
Base-Backbone interact. energy: 7.822
local terms energy: -78.061947
where:
bonds (distance) C4'-P energy: -12.485
bonds (distance) P-C4' energy: -20.857
flat angles C4'-P-C4' energy: -12.355
flat angles P-C4'-P energy: -6.392
tors. eta vs tors. theta energy: -25.972
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -332.400291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.400291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.624390 (E_RNA)
where:
Base-Base interactions energy: -239.982
where: short stacking energy: -81.370
Base-Backbone interact. energy: -0.604
local terms energy: -103.038876
where:
bonds (distance) C4'-P energy: -10.774
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -27.137
Dist. restrs. and SS energy: 11.224 (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: 2
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -539.738453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.738453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.021516 (E_RNA)
where:
Base-Base interactions energy: -381.443
where: short stacking energy: -145.347
Base-Backbone interact. energy: -0.007
local terms energy: -158.571763
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -46.744
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -528.648398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.648398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.384586 (E_RNA)
where:
Base-Base interactions energy: -376.074
where: short stacking energy: -145.549
Base-Backbone interact. energy: -0.001
local terms energy: -153.308791
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -30.995
flat angles C4'-P-C4' energy: -26.272
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -510.805548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.805548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.130683 (E_RNA)
where:
Base-Base interactions energy: -360.785
where: short stacking energy: -137.141
Base-Backbone interact. energy: -0.007
local terms energy: -150.339232
where:
bonds (distance) C4'-P energy: -27.127
bonds (distance) P-C4' energy: -27.280
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -19.348
tors. eta vs tors. theta energy: -46.392
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: 4
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -494.577769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.577769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.711607 (E_RNA)
where:
Base-Base interactions energy: -362.113
where: short stacking energy: -138.268
Base-Backbone interact. energy: -0.297
local terms energy: -133.855548
where:
bonds (distance) C4'-P energy: -19.031
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -25.389
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 387
Temperature: 1.157143
Total energy: -412.754596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.754596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.413385 (E_RNA)
where:
Base-Base interactions energy: -290.296
where: short stacking energy: -104.462
Base-Backbone interact. energy: -0.260
local terms energy: -125.857338
where:
bonds (distance) C4'-P energy: -17.433
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -34.713
Dist. restrs. and SS energy: 3.659 (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: 387
Temperature: 1.221429
Total energy: -450.303276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.303276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.323224 (E_RNA)
where:
Base-Base interactions energy: -323.560
where: short stacking energy: -119.593
Base-Backbone interact. energy: 0.073
local terms energy: -130.836962
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -36.364
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: 7, replica: 3
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -353.312359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.312359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.080354 (E_RNA)
where:
Base-Base interactions energy: -255.750
where: short stacking energy: -90.337
Base-Backbone interact. energy: 2.722
local terms energy: -108.052542
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -17.391
flat angles C4'-P-C4' energy: -23.842
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -26.036
Dist. restrs. and SS energy: 7.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -309.219796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.219796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.544338 (E_RNA)
where:
Base-Base interactions energy: -228.225
where: short stacking energy: -84.020
Base-Backbone interact. energy: 2.177
local terms energy: -94.496196
where:
bonds (distance) C4'-P energy: -20.266
bonds (distance) P-C4' energy: -20.221
flat angles C4'-P-C4' energy: -21.091
flat angles P-C4'-P energy: -8.223
tors. eta vs tors. theta energy: -24.694
Dist. restrs. and SS energy: 11.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -539.983881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.983881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.207502 (E_RNA)
where:
Base-Base interactions energy: -384.102
where: short stacking energy: -144.494
Base-Backbone interact. energy: -0.042
local terms energy: -156.063740
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -45.856
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: 388
Temperature: 0.964286
Total energy: -524.531136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.531136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.977059 (E_RNA)
where:
Base-Base interactions energy: -375.884
where: short stacking energy: -142.447
Base-Backbone interact. energy: -0.001
local terms energy: -149.533361
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -29.066
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -18.401
tors. eta vs tors. theta energy: -46.161
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -520.134051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.134051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.657830 (E_RNA)
where:
Base-Base interactions energy: -377.957
where: short stacking energy: -146.009
Base-Backbone interact. energy: -0.002
local terms energy: -142.698904
where:
bonds (distance) C4'-P energy: -19.324
bonds (distance) P-C4' energy: -23.636
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -48.065
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: 4
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -494.556209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.556209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.111509 (E_RNA)
where:
Base-Base interactions energy: -353.970
where: short stacking energy: -137.523
Base-Backbone interact. energy: -0.002
local terms energy: -141.139684
where:
bonds (distance) C4'-P energy: -19.077
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -452.846042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.846042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.337896 (E_RNA)
where:
Base-Base interactions energy: -328.390
where: short stacking energy: -121.955
Base-Backbone interact. energy: -0.914
local terms energy: -126.034107
where:
bonds (distance) C4'-P energy: -20.516
bonds (distance) P-C4' energy: -22.397
flat angles C4'-P-C4' energy: -25.874
flat angles P-C4'-P energy: -18.851
tors. eta vs tors. theta energy: -38.397
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -408.080537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.080537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.339520 (E_RNA)
where:
Base-Base interactions energy: -294.876
where: short stacking energy: -109.280
Base-Backbone interact. energy: 1.094
local terms energy: -117.557771
where:
bonds (distance) C4'-P energy: -20.159
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -34.673
Dist. restrs. and SS energy: 3.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -323.539337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.539337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.166486 (E_RNA)
where:
Base-Base interactions energy: -224.822
where: short stacking energy: -84.032
Base-Backbone interact. energy: -0.883
local terms energy: -106.461724
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -10.654
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -28.738
Dist. restrs. and SS energy: 8.627 (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: 3
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -359.674213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.674213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.226466 (E_RNA)
where:
Base-Base interactions energy: -250.953
where: short stacking energy: -90.397
Base-Backbone interact. energy: -1.059
local terms energy: -113.214170
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -22.424
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -24.687
Dist. restrs. and SS energy: 5.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -540.053679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.053679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.368741 (E_RNA)
where:
Base-Base interactions energy: -387.665
where: short stacking energy: -153.305
Base-Backbone interact. energy: -0.001
local terms energy: -152.702685
where:
bonds (distance) C4'-P energy: -23.728
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -46.977
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: 389
Temperature: 0.964286
Total energy: -518.740234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.740234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.101108 (E_RNA)
where:
Base-Base interactions energy: -378.223
where: short stacking energy: -144.095
Base-Backbone interact. energy: -0.007
local terms energy: -140.870964
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -27.209
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -43.877
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -519.009180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.009180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.261620 (E_RNA)
where:
Base-Base interactions energy: -374.511
where: short stacking energy: -142.157
Base-Backbone interact. energy: -0.157
local terms energy: -144.593628
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -17.623
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -47.730
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -459.026925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.026925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.992614 (E_RNA)
where:
Base-Base interactions energy: -327.689
where: short stacking energy: -124.950
Base-Backbone interact. energy: -0.863
local terms energy: -132.441097
where:
bonds (distance) C4'-P energy: -20.458
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -27.006
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -38.039
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: 5, replica: 4
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -490.626617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.626617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.762469 (E_RNA)
where:
Base-Base interactions energy: -355.476
where: short stacking energy: -133.092
Base-Backbone interact. energy: -0.166
local terms energy: -135.120402
where:
bonds (distance) C4'-P energy: -20.452
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -26.103
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -45.356
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: 8
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -413.096439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.096439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.159038 (E_RNA)
where:
Base-Base interactions energy: -284.521
where: short stacking energy: -105.612
Base-Backbone interact. energy: -0.465
local terms energy: -134.173198
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -25.953
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -32.438
Dist. restrs. and SS energy: 6.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -320.020271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.020271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.276186 (E_RNA)
where:
Base-Base interactions energy: -225.704
where: short stacking energy: -81.562
Base-Backbone interact. energy: -1.509
local terms energy: -108.063005
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -17.573
flat angles C4'-P-C4' energy: -21.420
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -25.217
Dist. restrs. and SS energy: 15.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -347.966526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.966526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.225773 (E_RNA)
where:
Base-Base interactions energy: -270.495
where: short stacking energy: -100.488
Base-Backbone interact. energy: 4.799
local terms energy: -90.530066
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -7.085
flat angles C4'-P-C4' energy: -18.998
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -28.505
Dist. restrs. and SS energy: 8.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -533.776187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.776187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.100795 (E_RNA)
where:
Base-Base interactions energy: -384.274
where: short stacking energy: -145.451
Base-Backbone interact. energy: -0.002
local terms energy: -149.825226
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -26.554
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -44.959
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -524.609033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.609033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.818930 (E_RNA)
where:
Base-Base interactions energy: -379.437
where: short stacking energy: -143.076
Base-Backbone interact. energy: -0.001
local terms energy: -145.380649
where:
bonds (distance) C4'-P energy: -18.472
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -524.696544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.696544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.252576 (E_RNA)
where:
Base-Base interactions energy: -371.825
where: short stacking energy: -142.532
Base-Backbone interact. energy: -0.001
local terms energy: -153.427000
where:
bonds (distance) C4'-P energy: -20.471
bonds (distance) P-C4' energy: -31.092
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -49.778
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -454.903806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.903806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.236217 (E_RNA)
where:
Base-Base interactions energy: -331.720
where: short stacking energy: -119.189
Base-Backbone interact. energy: -2.090
local terms energy: -124.426531
where:
bonds (distance) C4'-P energy: -19.981
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -24.132
flat angles P-C4'-P energy: -17.754
tors. eta vs tors. theta energy: -39.129
Dist. restrs. and SS energy: 3.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -492.581415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.581415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.200451 (E_RNA)
where:
Base-Base interactions energy: -352.566
where: short stacking energy: -135.572
Base-Backbone interact. energy: -0.002
local terms energy: -140.632761
where:
bonds (distance) C4'-P energy: -27.301
bonds (distance) P-C4' energy: -23.820
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -45.627
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -398.705744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.705744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.563652 (E_RNA)
where:
Base-Base interactions energy: -280.618
where: short stacking energy: -88.767
Base-Backbone interact. energy: 0.540
local terms energy: -120.485335
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -23.347
flat angles P-C4'-P energy: -15.678
tors. eta vs tors. theta energy: -30.857
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 390
Temperature: 1.285714
Total energy: -336.441730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.441730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.633416 (E_RNA)
where:
Base-Base interactions energy: -249.744
where: short stacking energy: -85.747
Base-Backbone interact. energy: 2.201
local terms energy: -99.090556
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -20.033
flat angles C4'-P-C4' energy: -20.062
flat angles P-C4'-P energy: -10.762
tors. eta vs tors. theta energy: -25.724
Dist. restrs. and SS energy: 10.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -308.425425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.425425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.608319 (E_RNA)
where:
Base-Base interactions energy: -234.578
where: short stacking energy: -79.512
Base-Backbone interact. energy: -0.234
local terms energy: -81.796836
where:
bonds (distance) C4'-P energy: -16.228
bonds (distance) P-C4' energy: -21.589
flat angles C4'-P-C4' energy: -14.922
flat angles P-C4'-P energy: -7.908
tors. eta vs tors. theta energy: -21.149
Dist. restrs. and SS energy: 8.183 (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: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -534.960089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.960089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.232142 (E_RNA)
where:
Base-Base interactions energy: -382.280
where: short stacking energy: -142.627
Base-Backbone interact. energy: -0.001
local terms energy: -152.951479
where:
bonds (distance) C4'-P energy: -27.007
bonds (distance) P-C4' energy: -25.424
flat angles C4'-P-C4' energy: -29.536
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -47.730
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: 391
Temperature: 0.964286
Total energy: -525.839043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.839043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.564189 (E_RNA)
where:
Base-Base interactions energy: -377.258
where: short stacking energy: -150.053
Base-Backbone interact. energy: -0.003
local terms energy: -149.302925
where:
bonds (distance) C4'-P energy: -21.949
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -46.187
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: 3, replica: 2
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -529.404214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.404214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.754832 (E_RNA)
where:
Base-Base interactions energy: -379.398
where: short stacking energy: -145.937
Base-Backbone interact. energy: -0.001
local terms energy: -150.356250
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -23.207
flat angles C4'-P-C4' energy: -30.623
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -49.614
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: 4
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -484.547617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.547617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.215494 (E_RNA)
where:
Base-Base interactions energy: -350.782
where: short stacking energy: -133.741
Base-Backbone interact. energy: -0.033
local terms energy: -134.400360
where:
bonds (distance) C4'-P energy: -22.678
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -21.974
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -41.906
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -443.062129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.062129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.175168 (E_RNA)
where:
Base-Base interactions energy: -325.637
where: short stacking energy: -122.296
Base-Backbone interact. energy: 1.444
local terms energy: -123.982528
where:
bonds (distance) C4'-P energy: -23.008
bonds (distance) P-C4' energy: -22.968
flat angles C4'-P-C4' energy: -25.559
flat angles P-C4'-P energy: -15.466
tors. eta vs tors. theta energy: -36.983
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -379.335985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.335985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.479837 (E_RNA)
where:
Base-Base interactions energy: -267.947
where: short stacking energy: -93.069
Base-Backbone interact. energy: -3.526
local terms energy: -116.007044
where:
bonds (distance) C4'-P energy: -18.171
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -26.264
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -29.685
Dist. restrs. and SS energy: 8.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -343.371836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.371836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.858106 (E_RNA)
where:
Base-Base interactions energy: -251.191
where: short stacking energy: -97.576
Base-Backbone interact. energy: 0.964
local terms energy: -103.630919
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -13.813
flat angles C4'-P-C4' energy: -21.816
flat angles P-C4'-P energy: -11.324
tors. eta vs tors. theta energy: -29.603
Dist. restrs. and SS energy: 10.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -309.487096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.487096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.637812 (E_RNA)
where:
Base-Base interactions energy: -232.617
where: short stacking energy: -84.919
Base-Backbone interact. energy: 1.174
local terms energy: -89.194700
where:
bonds (distance) C4'-P energy: -9.432
bonds (distance) P-C4' energy: -20.199
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -22.071
Dist. restrs. and SS energy: 11.151 (S_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: 392
Temperature: 0.900000
Total energy: -529.424107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.424107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.697397 (E_RNA)
where:
Base-Base interactions energy: -379.288
where: short stacking energy: -143.108
Base-Backbone interact. energy: -0.006
local terms energy: -150.402957
where:
bonds (distance) C4'-P energy: -29.131
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -27.716
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -47.941
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -525.264380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.264380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.537075 (E_RNA)
where:
Base-Base interactions energy: -378.975
where: short stacking energy: -143.640
Base-Backbone interact. energy: -0.003
local terms energy: -146.558520
where:
bonds (distance) C4'-P energy: -23.918
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -33.587
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -47.257
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -510.832344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.832344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.332839 (E_RNA)
where:
Base-Base interactions energy: -369.361
where: short stacking energy: -146.671
Base-Backbone interact. energy: -0.255
local terms energy: -141.717294
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -23.078
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -42.595
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: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -510.101564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.101564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.786647 (E_RNA)
where:
Base-Base interactions energy: -369.442
where: short stacking energy: -138.283
Base-Backbone interact. energy: -0.002
local terms energy: -141.343378
where:
bonds (distance) C4'-P energy: -14.941
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -25.854
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -434.621710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.621710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.603295 (E_RNA)
where:
Base-Base interactions energy: -315.334
where: short stacking energy: -115.376
Base-Backbone interact. energy: -0.923
local terms energy: -126.347187
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -23.508
flat angles P-C4'-P energy: -17.762
tors. eta vs tors. theta energy: -35.000
Dist. restrs. and SS energy: 7.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -399.953451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.953451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.790624 (E_RNA)
where:
Base-Base interactions energy: -290.779
where: short stacking energy: -108.123
Base-Backbone interact. energy: -0.153
local terms energy: -115.858604
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -19.556
flat angles C4'-P-C4' energy: -24.058
flat angles P-C4'-P energy: -14.996
tors. eta vs tors. theta energy: -33.389
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -358.871968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.871968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.250685 (E_RNA)
where:
Base-Base interactions energy: -272.729
where: short stacking energy: -95.122
Base-Backbone interact. energy: -0.523
local terms energy: -89.998914
where:
bonds (distance) C4'-P energy: -12.755
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -17.164
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -25.173
Dist. restrs. and SS energy: 4.379 (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: 1
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -303.964900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.964900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.168974 (E_RNA)
where:
Base-Base interactions energy: -222.572
where: short stacking energy: -84.505
Base-Backbone interact. energy: -1.293
local terms energy: -95.304178
where:
bonds (distance) C4'-P energy: -16.194
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -23.968
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -18.951
Dist. restrs. and SS energy: 15.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -519.627679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.045601 (E_RNA)
where:
Base-Base interactions energy: -375.260
where: short stacking energy: -142.160
Base-Backbone interact. energy: -0.123
local terms energy: -144.663176
where:
bonds (distance) C4'-P energy: -21.857
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -48.334
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -509.900073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.900073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.150812 (E_RNA)
where:
Base-Base interactions energy: -374.971
where: short stacking energy: -141.509
Base-Backbone interact. energy: -0.002
local terms energy: -135.177038
where:
bonds (distance) C4'-P energy: -22.918
bonds (distance) P-C4' energy: -25.028
flat angles C4'-P-C4' energy: -23.450
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -42.808
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.028571
Total energy: -508.637143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.637143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.377016 (E_RNA)
where:
Base-Base interactions energy: -365.792
where: short stacking energy: -143.413
Base-Backbone interact. energy: -0.003
local terms energy: -143.582188
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -504.714585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.714585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.239630 (E_RNA)
where:
Base-Base interactions energy: -361.546
where: short stacking energy: -135.497
Base-Backbone interact. energy: -0.004
local terms energy: -143.689915
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -22.026
flat angles C4'-P-C4' energy: -28.168
flat angles P-C4'-P energy: -18.197
tors. eta vs tors. theta energy: -50.090
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -442.074303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.074303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.191617 (E_RNA)
where:
Base-Base interactions energy: -318.179
where: short stacking energy: -115.848
Base-Backbone interact. energy: -0.046
local terms energy: -124.966144
where:
bonds (distance) C4'-P energy: -28.249
bonds (distance) P-C4' energy: -15.138
flat angles C4'-P-C4' energy: -24.444
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -36.389
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -394.304062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.304062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.427832 (E_RNA)
where:
Base-Base interactions energy: -260.336
where: short stacking energy: -100.620
Base-Backbone interact. energy: 0.118
local terms energy: -140.210317
where:
bonds (distance) C4'-P energy: -28.564
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -32.647
Dist. restrs. and SS energy: 6.124 (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: 3
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -366.381015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.381015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.952208 (E_RNA)
where:
Base-Base interactions energy: -267.745
where: short stacking energy: -97.853
Base-Backbone interact. energy: -0.481
local terms energy: -106.727015
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -22.307
flat angles C4'-P-C4' energy: -21.835
flat angles P-C4'-P energy: -11.078
tors. eta vs tors. theta energy: -26.892
Dist. restrs. and SS energy: 8.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -304.423333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.423333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.003004 (E_RNA)
where:
Base-Base interactions energy: -218.601
where: short stacking energy: -81.852
Base-Backbone interact. energy: 0.327
local terms energy: -94.728428
where:
bonds (distance) C4'-P energy: -26.402
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -24.624
flat angles P-C4'-P energy: -7.098
tors. eta vs tors. theta energy: -17.662
Dist. restrs. and SS energy: 8.580 (S_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: 394
Temperature: 0.900000
Total energy: -540.796666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.796666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.851423 (E_RNA)
where:
Base-Base interactions energy: -386.085
where: short stacking energy: -148.070
Base-Backbone interact. energy: -0.001
local terms energy: -154.765700
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -46.797
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -530.292711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.292711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.676924 (E_RNA)
where:
Base-Base interactions energy: -385.779
where: short stacking energy: -147.558
Base-Backbone interact. energy: -0.004
local terms energy: -144.894029
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -26.958
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -44.066
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -516.075963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.075963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.493507 (E_RNA)
where:
Base-Base interactions energy: -359.676
where: short stacking energy: -131.393
Base-Backbone interact. energy: -0.001
local terms energy: -156.816183
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -47.181
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 394
Temperature: 1.092857
Total energy: -514.848793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.848793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.345795 (E_RNA)
where:
Base-Base interactions energy: -362.585
where: short stacking energy: -133.247
Base-Backbone interact. energy: -0.004
local terms energy: -152.756738
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -23.123
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -453.573825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.573825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.874092 (E_RNA)
where:
Base-Base interactions energy: -328.136
where: short stacking energy: -119.085
Base-Backbone interact. energy: -0.531
local terms energy: -127.207060
where:
bonds (distance) C4'-P energy: -21.585
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: -38.068
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -394.724331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.724331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.922525 (E_RNA)
where:
Base-Base interactions energy: -297.786
where: short stacking energy: -105.215
Base-Backbone interact. energy: 1.266
local terms energy: -102.403256
where:
bonds (distance) C4'-P energy: -12.480
bonds (distance) P-C4' energy: -15.045
flat angles C4'-P-C4' energy: -24.519
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -31.048
Dist. restrs. and SS energy: 4.198 (S_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: 394
Temperature: 1.285714
Total energy: -344.405479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.405479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.914319 (E_RNA)
where:
Base-Base interactions energy: -246.968
where: short stacking energy: -82.726
Base-Backbone interact. energy: 0.240
local terms energy: -103.186541
where:
bonds (distance) C4'-P energy: -20.192
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -16.131
flat angles P-C4'-P energy: -15.803
tors. eta vs tors. theta energy: -25.092
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -276.824001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.824001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.889637 (E_RNA)
where:
Base-Base interactions energy: -200.179
where: short stacking energy: -73.014
Base-Backbone interact. energy: 0.140
local terms energy: -85.849753
where:
bonds (distance) C4'-P energy: -17.763
bonds (distance) P-C4' energy: -15.224
flat angles C4'-P-C4' energy: -19.859
flat angles P-C4'-P energy: -10.162
tors. eta vs tors. theta energy: -22.841
Dist. restrs. and SS energy: 9.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -541.380558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.380558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.602143 (E_RNA)
where:
Base-Base interactions energy: -385.539
where: short stacking energy: -147.548
Base-Backbone interact. energy: -0.005
local terms energy: -156.058456
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -49.093
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -531.720766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.720766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.931714 (E_RNA)
where:
Base-Base interactions energy: -383.564
where: short stacking energy: -142.881
Base-Backbone interact. energy: -0.004
local terms energy: -148.363981
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -46.403
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 395
Temperature: 1.028571
Total energy: -503.625237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.625237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.172112 (E_RNA)
where:
Base-Base interactions energy: -372.996
where: short stacking energy: -140.325
Base-Backbone interact. energy: -0.003
local terms energy: -131.172899
where:
bonds (distance) C4'-P energy: -17.138
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -42.696
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -507.396715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.396715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.656307 (E_RNA)
where:
Base-Base interactions energy: -368.000
where: short stacking energy: -135.092
Base-Backbone interact. energy: -0.005
local terms energy: -139.651954
where:
bonds (distance) C4'-P energy: -13.134
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -449.215341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.215341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.775580 (E_RNA)
where:
Base-Base interactions energy: -327.058
where: short stacking energy: -118.595
Base-Backbone interact. energy: -0.626
local terms energy: -124.091171
where:
bonds (distance) C4'-P energy: -20.809
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -24.158
flat angles P-C4'-P energy: -18.291
tors. eta vs tors. theta energy: -36.038
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -404.931701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.931701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.514535 (E_RNA)
where:
Base-Base interactions energy: -280.974
where: short stacking energy: -104.001
Base-Backbone interact. energy: 0.702
local terms energy: -129.242688
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -26.692
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -29.778
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: 7, replica: 3
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -361.589588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.589588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.619992 (E_RNA)
where:
Base-Base interactions energy: -266.588
where: short stacking energy: -97.347
Base-Backbone interact. energy: -0.383
local terms energy: -100.649150
where:
bonds (distance) C4'-P energy: -19.546
bonds (distance) P-C4' energy: -20.745
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -8.143
tors. eta vs tors. theta energy: -26.029
Dist. restrs. and SS energy: 6.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -288.013644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.013644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.534818 (E_RNA)
where:
Base-Base interactions energy: -203.594
where: short stacking energy: -64.838
Base-Backbone interact. energy: 3.200
local terms energy: -97.141537
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -24.235
flat angles C4'-P-C4' energy: -22.501
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -19.092
Dist. restrs. and SS energy: 9.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -539.444334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.444334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.629873 (E_RNA)
where:
Base-Base interactions energy: -385.602
where: short stacking energy: -148.607
Base-Backbone interact. energy: -0.005
local terms energy: -154.022711
where:
bonds (distance) C4'-P energy: -29.408
bonds (distance) P-C4' energy: -22.277
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -22.448
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 396
Temperature: 0.964286
Total energy: -522.217937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.217937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.346532 (E_RNA)
where:
Base-Base interactions energy: -379.969
where: short stacking energy: -143.106
Base-Backbone interact. energy: -0.041
local terms energy: -142.336190
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -26.193
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -44.757
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 396
Temperature: 1.028571
Total energy: -514.277318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.277318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.427696 (E_RNA)
where:
Base-Base interactions energy: -369.114
where: short stacking energy: -137.420
Base-Backbone interact. energy: -0.007
local terms energy: -145.307004
where:
bonds (distance) C4'-P energy: -18.452
bonds (distance) P-C4' energy: -28.129
flat angles C4'-P-C4' energy: -27.306
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -50.203
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: 396
Temperature: 1.092857
Total energy: -508.261252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.261252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.385444 (E_RNA)
where:
Base-Base interactions energy: -366.483
where: short stacking energy: -135.794
Base-Backbone interact. energy: -0.001
local terms energy: -142.901705
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -21.898
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -437.597602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.597602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.365060 (E_RNA)
where:
Base-Base interactions energy: -320.687
where: short stacking energy: -119.574
Base-Backbone interact. energy: -0.546
local terms energy: -119.131683
where:
bonds (distance) C4'-P energy: -11.764
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -36.502
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: 6, replica: 8
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -388.821419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.821419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.225378 (E_RNA)
where:
Base-Base interactions energy: -272.912
where: short stacking energy: -100.475
Base-Backbone interact. energy: -0.230
local terms energy: -121.082986
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -23.752
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -28.104
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: 7, replica: 3
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -347.864676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.864676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.580713 (E_RNA)
where:
Base-Base interactions energy: -247.394
where: short stacking energy: -88.666
Base-Backbone interact. energy: 2.377
local terms energy: -113.563675
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -23.523
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -25.368
Dist. restrs. and SS energy: 10.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -309.147970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.147970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.806705 (E_RNA)
where:
Base-Base interactions energy: -223.788
where: short stacking energy: -71.938
Base-Backbone interact. energy: 1.205
local terms energy: -99.223307
where:
bonds (distance) C4'-P energy: -16.971
bonds (distance) P-C4' energy: -19.569
flat angles C4'-P-C4' energy: -23.920
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -18.695
Dist. restrs. and SS energy: 12.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -535.994522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.994522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.191891 (E_RNA)
where:
Base-Base interactions energy: -399.370
where: short stacking energy: -153.549
Base-Backbone interact. energy: -0.002
local terms energy: -136.820561
where:
bonds (distance) C4'-P energy: -21.643
bonds (distance) P-C4' energy: -18.047
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -48.849
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: 2
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -522.645415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.645415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.840510 (E_RNA)
where:
Base-Base interactions energy: -373.733
where: short stacking energy: -144.496
Base-Backbone interact. energy: -0.004
local terms energy: -149.102788
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -46.064
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -515.912437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.912437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.241517 (E_RNA)
where:
Base-Base interactions energy: -375.272
where: short stacking energy: -137.416
Base-Backbone interact. energy: -0.000
local terms energy: -140.968714
where:
bonds (distance) C4'-P energy: -17.510
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -45.268
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -508.364813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.364813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.207303 (E_RNA)
where:
Base-Base interactions energy: -364.825
where: short stacking energy: -142.910
Base-Backbone interact. energy: -0.001
local terms energy: -144.381993
where:
bonds (distance) C4'-P energy: -23.757
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -18.044
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -463.045866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.045866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.950862 (E_RNA)
where:
Base-Base interactions energy: -321.983
where: short stacking energy: -119.177
Base-Backbone interact. energy: 0.191
local terms energy: -144.159580
where:
bonds (distance) C4'-P energy: -31.798
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -17.087
tors. eta vs tors. theta energy: -36.158
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -390.293065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.293065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.269448 (E_RNA)
where:
Base-Base interactions energy: -283.418
where: short stacking energy: -95.603
Base-Backbone interact. energy: -1.096
local terms energy: -108.754934
where:
bonds (distance) C4'-P energy: -24.025
bonds (distance) P-C4' energy: -22.766
flat angles C4'-P-C4' energy: -21.625
flat angles P-C4'-P energy: -9.722
tors. eta vs tors. theta energy: -30.617
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -337.254039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.711204 (E_RNA)
where:
Base-Base interactions energy: -254.180
where: short stacking energy: -86.565
Base-Backbone interact. energy: 6.628
local terms energy: -99.158914
where:
bonds (distance) C4'-P energy: -14.283
bonds (distance) P-C4' energy: -20.491
flat angles C4'-P-C4' energy: -21.883
flat angles P-C4'-P energy: -15.148
tors. eta vs tors. theta energy: -27.354
Dist. restrs. and SS energy: 9.457 (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: 1
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -311.389221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.389221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.975977 (E_RNA)
where:
Base-Base interactions energy: -220.250
where: short stacking energy: -77.121
Base-Backbone interact. energy: -0.169
local terms energy: -100.556559
where:
bonds (distance) C4'-P energy: -16.524
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -20.697
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: -22.675
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: 1, replica: 2
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -537.015682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.015682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.078469 (E_RNA)
where:
Base-Base interactions energy: -384.556
where: short stacking energy: -144.426
Base-Backbone interact. energy: -0.002
local terms energy: -152.520094
where:
bonds (distance) C4'-P energy: -21.216
bonds (distance) P-C4' energy: -24.927
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -48.139
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -521.538675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.538675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.783393 (E_RNA)
where:
Base-Base interactions energy: -379.346
where: short stacking energy: -142.058
Base-Backbone interact. energy: -0.001
local terms energy: -142.436565
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -45.231
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -521.581301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.581301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.862710 (E_RNA)
where:
Base-Base interactions energy: -375.432
where: short stacking energy: -145.006
Base-Backbone interact. energy: -0.004
local terms energy: -146.427105
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -27.085
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -47.098
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: 4
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -492.549662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.549662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.256626 (E_RNA)
where:
Base-Base interactions energy: -350.617
where: short stacking energy: -137.478
Base-Backbone interact. energy: -0.001
local terms energy: -142.638809
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -25.117
flat angles C4'-P-C4' energy: -25.286
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -46.031
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: 5, replica: 6
=====================================
Write number: 398
Temperature: 1.157143
Total energy: -446.675477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.675477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.853789 (E_RNA)
where:
Base-Base interactions energy: -337.541
where: short stacking energy: -123.284
Base-Backbone interact. energy: 0.449
local terms energy: -111.762030
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -20.963
flat angles C4'-P-C4' energy: -23.956
flat angles P-C4'-P energy: -14.131
tors. eta vs tors. theta energy: -34.896
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.221429
Total energy: -382.586828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.586828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.621078 (E_RNA)
where:
Base-Base interactions energy: -271.418
where: short stacking energy: -93.036
Base-Backbone interact. energy: 2.532
local terms energy: -116.735453
where:
bonds (distance) C4'-P energy: -23.625
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -26.568
flat angles P-C4'-P energy: -14.214
tors. eta vs tors. theta energy: -30.579
Dist. restrs. and SS energy: 3.034 (S_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: 398
Temperature: 1.285714
Total energy: -330.888145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.888145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.529535 (E_RNA)
where:
Base-Base interactions energy: -224.510
where: short stacking energy: -77.613
Base-Backbone interact. energy: 4.950
local terms energy: -117.969114
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -24.228
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -15.293
tors. eta vs tors. theta energy: -25.555
Dist. restrs. and SS energy: 6.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -325.065181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.065181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.741100 (E_RNA)
where:
Base-Base interactions energy: -235.156
where: short stacking energy: -81.296
Base-Backbone interact. energy: 1.281
local terms energy: -97.865259
where:
bonds (distance) C4'-P energy: -19.029
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -19.537
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -19.218
Dist. restrs. and SS energy: 6.676 (S_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: 399
Temperature: 0.900000
Total energy: -528.372759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.372759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.846673 (E_RNA)
where:
Base-Base interactions energy: -374.951
where: short stacking energy: -142.382
Base-Backbone interact. energy: -0.043
local terms energy: -153.852361
where:
bonds (distance) C4'-P energy: -28.783
bonds (distance) P-C4' energy: -29.866
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -46.673
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -534.275150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.275150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.459754 (E_RNA)
where:
Base-Base interactions energy: -384.506
where: short stacking energy: -148.011
Base-Backbone interact. energy: -0.157
local terms energy: -149.796233
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -21.175
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -47.541
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: 399
Temperature: 1.028571
Total energy: -512.390908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.390908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.709538 (E_RNA)
where:
Base-Base interactions energy: -368.622
where: short stacking energy: -140.031
Base-Backbone interact. energy: -0.003
local terms energy: -144.085026
where:
bonds (distance) C4'-P energy: -26.192
bonds (distance) P-C4' energy: -20.111
flat angles C4'-P-C4' energy: -28.587
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -489.496276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.496276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.857798 (E_RNA)
where:
Base-Base interactions energy: -355.329
where: short stacking energy: -131.145
Base-Backbone interact. energy: -0.003
local terms energy: -134.525011
where:
bonds (distance) C4'-P energy: -24.369
bonds (distance) P-C4' energy: -24.311
flat angles C4'-P-C4' energy: -26.470
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -42.830
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: 5, replica: 6
=====================================
Write number: 399
Temperature: 1.157143
Total energy: -461.854691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.854691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.233931 (E_RNA)
where:
Base-Base interactions energy: -339.052
where: short stacking energy: -124.705
Base-Backbone interact. energy: -0.418
local terms energy: -128.763688
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -22.822
flat angles C4'-P-C4' energy: -26.887
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -34.917
Dist. restrs. and SS energy: 6.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -386.217853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.217853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.624086 (E_RNA)
where:
Base-Base interactions energy: -283.994
where: short stacking energy: -98.736
Base-Backbone interact. energy: 3.084
local terms energy: -108.714174
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -21.513
flat angles C4'-P-C4' energy: -15.200
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -31.945
Dist. restrs. and SS energy: 3.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -354.868920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.868920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.184884 (E_RNA)
where:
Base-Base interactions energy: -268.461
where: short stacking energy: -85.532
Base-Backbone interact. energy: 2.658
local terms energy: -99.382392
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -17.420
flat angles P-C4'-P energy: -15.844
tors. eta vs tors. theta energy: -20.548
Dist. restrs. and SS energy: 10.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -327.752888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.752888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.986142 (E_RNA)
where:
Base-Base interactions energy: -255.096
where: short stacking energy: -94.889
Base-Backbone interact. energy: -0.639
local terms energy: -84.250628
where:
bonds (distance) C4'-P energy: -16.595
bonds (distance) P-C4' energy: -16.417
flat angles C4'-P-C4' energy: -19.671
flat angles P-C4'-P energy: -8.829
tors. eta vs tors. theta energy: -22.739
Dist. restrs. and SS energy: 12.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -536.607942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.607942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.831604 (E_RNA)
where:
Base-Base interactions energy: -386.938
where: short stacking energy: -144.094
Base-Backbone interact. energy: -0.002
local terms energy: -149.891506
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -46.796
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -521.530313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.530313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.848174 (E_RNA)
where:
Base-Base interactions energy: -377.309
where: short stacking energy: -139.656
Base-Backbone interact. energy: -0.002
local terms energy: -144.536950
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -24.805
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -46.521
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -504.744414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.744414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.122869 (E_RNA)
where:
Base-Base interactions energy: -370.969
where: short stacking energy: -145.932
Base-Backbone interact. energy: -0.001
local terms energy: -134.153165
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -21.601
flat angles C4'-P-C4' energy: -25.704
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -45.546
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: 4, replica: 5
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -511.442847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.442847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.714382 (E_RNA)
where:
Base-Base interactions energy: -368.271
where: short stacking energy: -139.814
Base-Backbone interact. energy: -0.007
local terms energy: -143.436079
where:
bonds (distance) C4'-P energy: -22.143
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -24.775
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -457.938221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.938221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.756703 (E_RNA)
where:
Base-Base interactions energy: -331.225
where: short stacking energy: -114.737
Base-Backbone interact. energy: -1.384
local terms energy: -126.147383
where:
bonds (distance) C4'-P energy: -18.739
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -27.584
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -34.738
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: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -399.344109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.344109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.635157 (E_RNA)
where:
Base-Base interactions energy: -280.689
where: short stacking energy: -101.959
Base-Backbone interact. energy: -0.085
local terms energy: -124.861266
where:
bonds (distance) C4'-P energy: -22.175
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -19.259
tors. eta vs tors. theta energy: -29.250
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -337.432357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.432357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.580306 (E_RNA)
where:
Base-Base interactions energy: -259.706
where: short stacking energy: -84.213
Base-Backbone interact. energy: 1.787
local terms energy: -89.660821
where:
bonds (distance) C4'-P energy: -15.160
bonds (distance) P-C4' energy: -21.700
flat angles C4'-P-C4' energy: -20.331
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -18.424
Dist. restrs. and SS energy: 10.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -298.036574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.036574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.599214 (E_RNA)
where:
Base-Base interactions energy: -217.149
where: short stacking energy: -82.422
Base-Backbone interact. energy: 1.199
local terms energy: -100.648563
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -22.763
flat angles C4'-P-C4' energy: -22.977
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -18.112
Dist. restrs. and SS energy: 18.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -530.273695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.273695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.530063 (E_RNA)
where:
Base-Base interactions energy: -375.628
where: short stacking energy: -142.885
Base-Backbone interact. energy: -0.004
local terms energy: -154.897917
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -24.875
flat angles C4'-P-C4' energy: -31.926
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -47.133
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 401
Temperature: 0.964286
Total energy: -528.630812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.630812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.927747 (E_RNA)
where:
Base-Base interactions energy: -376.554
where: short stacking energy: -147.444
Base-Backbone interact. energy: -0.002
local terms energy: -152.371502
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -21.226
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -48.252
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 401
Temperature: 1.028571
Total energy: -520.675245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.675245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.121645 (E_RNA)
where:
Base-Base interactions energy: -369.989
where: short stacking energy: -142.375
Base-Backbone interact. energy: -0.001
local terms energy: -151.131907
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -505.418146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.418146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.114703 (E_RNA)
where:
Base-Base interactions energy: -365.949
where: short stacking energy: -136.366
Base-Backbone interact. energy: -0.156
local terms energy: -140.009479
where:
bonds (distance) C4'-P energy: -18.782
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -46.857
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -450.391274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.391274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.859853 (E_RNA)
where:
Base-Base interactions energy: -335.738
where: short stacking energy: -123.084
Base-Backbone interact. energy: -1.052
local terms energy: -117.069106
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -19.875
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -9.763
tors. eta vs tors. theta energy: -34.713
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -414.603054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.603054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.239593 (E_RNA)
where:
Base-Base interactions energy: -303.403
where: short stacking energy: -103.979
Base-Backbone interact. energy: -0.435
local terms energy: -113.401559
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -16.994
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -29.569
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -320.341725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.341725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.770109 (E_RNA)
where:
Base-Base interactions energy: -211.320
where: short stacking energy: -76.715
Base-Backbone interact. energy: 1.083
local terms energy: -120.533079
where:
bonds (distance) C4'-P energy: -18.406
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -26.488
Dist. restrs. and SS energy: 10.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -304.874070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.874070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.103432 (E_RNA)
where:
Base-Base interactions energy: -223.768
where: short stacking energy: -81.748
Base-Backbone interact. energy: 9.724
local terms energy: -109.059571
where:
bonds (distance) C4'-P energy: -22.271
bonds (distance) P-C4' energy: -18.926
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -20.045
Dist. restrs. and SS energy: 18.229 (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: 4
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -528.632172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.632172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.367875 (E_RNA)
where:
Base-Base interactions energy: -379.218
where: short stacking energy: -145.837
Base-Backbone interact. energy: -0.003
local terms energy: -150.146251
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -26.511
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -45.438
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -524.592402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.592402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.925655 (E_RNA)
where:
Base-Base interactions energy: -376.538
where: short stacking energy: -140.395
Base-Backbone interact. energy: -0.009
local terms energy: -148.379207
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -23.672
flat angles C4'-P-C4' energy: -32.840
flat angles P-C4'-P energy: -17.713
tors. eta vs tors. theta energy: -47.340
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -518.099934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.099934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.354775 (E_RNA)
where:
Base-Base interactions energy: -375.488
where: short stacking energy: -138.413
Base-Backbone interact. energy: -0.000
local terms energy: -142.866566
where:
bonds (distance) C4'-P energy: -21.604
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -46.129
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -511.010996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.010996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.390554 (E_RNA)
where:
Base-Base interactions energy: -368.687
where: short stacking energy: -142.173
Base-Backbone interact. energy: -0.000
local terms energy: -142.703725
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -49.018
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -457.172959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.172959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.768659 (E_RNA)
where:
Base-Base interactions energy: -338.642
where: short stacking energy: -121.898
Base-Backbone interact. energy: 5.949
local terms energy: -129.075613
where:
bonds (distance) C4'-P energy: -27.931
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -33.308
Dist. restrs. and SS energy: 4.596 (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: 8
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -420.283289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.283289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.935100 (E_RNA)
where:
Base-Base interactions energy: -304.258
where: short stacking energy: -107.311
Base-Backbone interact. energy: 0.282
local terms energy: -118.958846
where:
bonds (distance) C4'-P energy: -21.579
bonds (distance) P-C4' energy: -23.273
flat angles C4'-P-C4' energy: -25.972
flat angles P-C4'-P energy: -16.564
tors. eta vs tors. theta energy: -31.571
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 402
Temperature: 1.285714
Total energy: -333.126701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.126701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.911083 (E_RNA)
where:
Base-Base interactions energy: -247.154
where: short stacking energy: -84.482
Base-Backbone interact. energy: -0.091
local terms energy: -96.666126
where:
bonds (distance) C4'-P energy: -21.036
bonds (distance) P-C4' energy: -18.829
flat angles C4'-P-C4' energy: -22.078
flat angles P-C4'-P energy: -15.197
tors. eta vs tors. theta energy: -19.526
Dist. restrs. and SS energy: 10.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -316.006966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.006966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.353130 (E_RNA)
where:
Base-Base interactions energy: -228.780
where: short stacking energy: -79.486
Base-Backbone interact. energy: 1.245
local terms energy: -94.818583
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -13.199
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -9.616
tors. eta vs tors. theta energy: -22.913
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -530.549088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.549088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.808141 (E_RNA)
where:
Base-Base interactions energy: -375.580
where: short stacking energy: -139.614
Base-Backbone interact. energy: -0.002
local terms energy: -155.226517
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -21.960
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -46.096
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: 5
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -522.976008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.976008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.287066 (E_RNA)
where:
Base-Base interactions energy: -376.269
where: short stacking energy: -142.804
Base-Backbone interact. energy: -0.000
local terms energy: -147.017303
where:
bonds (distance) C4'-P energy: -21.094
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -45.672
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: 3, replica: 2
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -531.443247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.443247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.019213 (E_RNA)
where:
Base-Base interactions energy: -375.665
where: short stacking energy: -147.429
Base-Backbone interact. energy: -0.007
local terms energy: -156.347100
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -23.357
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -49.966
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -509.084170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.084170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.523191 (E_RNA)
where:
Base-Base interactions energy: -366.764
where: short stacking energy: -135.684
Base-Backbone interact. energy: -0.399
local terms energy: -142.360336
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -20.138
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -21.643
tors. eta vs tors. theta energy: -47.586
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -458.603174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.603174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.698309 (E_RNA)
where:
Base-Base interactions energy: -335.443
where: short stacking energy: -121.651
Base-Backbone interact. energy: 0.488
local terms energy: -127.743332
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -21.935
flat angles C4'-P-C4' energy: -21.704
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -38.277
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -403.747908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.747908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.194590 (E_RNA)
where:
Base-Base interactions energy: -289.805
where: short stacking energy: -104.984
Base-Backbone interact. energy: 1.014
local terms energy: -118.404045
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -13.633
flat angles C4'-P-C4' energy: -25.040
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -31.953
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -324.263758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.263758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.212524 (E_RNA)
where:
Base-Base interactions energy: -237.936
where: short stacking energy: -91.345
Base-Backbone interact. energy: -0.067
local terms energy: -98.209775
where:
bonds (distance) C4'-P energy: -15.878
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -17.090
flat angles P-C4'-P energy: -16.800
tors. eta vs tors. theta energy: -23.988
Dist. restrs. and SS energy: 11.949 (S_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: 403
Temperature: 1.350000
Total energy: -278.295208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.295208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.919130 (E_RNA)
where:
Base-Base interactions energy: -187.491
where: short stacking energy: -63.035
Base-Backbone interact. energy: 1.521
local terms energy: -101.949192
where:
bonds (distance) C4'-P energy: -19.875
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -20.151
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -17.129
Dist. restrs. and SS energy: 9.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -529.415807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.415807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.878078 (E_RNA)
where:
Base-Base interactions energy: -383.303
where: short stacking energy: -147.959
Base-Backbone interact. energy: -0.004
local terms energy: -146.571669
where:
bonds (distance) C4'-P energy: -18.826
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -26.137
tors. eta vs tors. theta energy: -45.456
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -532.554259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.554259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.724771 (E_RNA)
where:
Base-Base interactions energy: -381.039
where: short stacking energy: -144.211
Base-Backbone interact. energy: -0.007
local terms energy: -151.678691
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -46.526
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: 7
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -517.609857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.609857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.060504 (E_RNA)
where:
Base-Base interactions energy: -370.219
where: short stacking energy: -139.423
Base-Backbone interact. energy: -0.000
local terms energy: -147.841067
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -23.533
tors. eta vs tors. theta energy: -47.336
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 404
Temperature: 1.092857
Total energy: -511.374209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.374209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.039119 (E_RNA)
where:
Base-Base interactions energy: -366.158
where: short stacking energy: -139.801
Base-Backbone interact. energy: -0.002
local terms energy: -145.878383
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -19.059
tors. eta vs tors. theta energy: -46.164
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: 6
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -462.061083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.061083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.287207 (E_RNA)
where:
Base-Base interactions energy: -330.838
where: short stacking energy: -118.742
Base-Backbone interact. energy: 1.590
local terms energy: -136.039569
where:
bonds (distance) C4'-P energy: -20.985
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -29.213
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -38.160
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -400.085032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.085032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.357544 (E_RNA)
where:
Base-Base interactions energy: -292.964
where: short stacking energy: -90.363
Base-Backbone interact. energy: 1.474
local terms energy: -112.866902
where:
bonds (distance) C4'-P energy: -22.638
bonds (distance) P-C4' energy: -31.429
flat angles C4'-P-C4' energy: -23.621
flat angles P-C4'-P energy: -6.895
tors. eta vs tors. theta energy: -28.284
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -276.096648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.096648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.002142 (E_RNA)
where:
Base-Base interactions energy: -191.347
where: short stacking energy: -77.032
Base-Backbone interact. energy: -1.072
local terms energy: -99.582614
where:
bonds (distance) C4'-P energy: -12.277
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -19.653
Dist. restrs. and SS energy: 15.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -345.053420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.053420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.805251 (E_RNA)
where:
Base-Base interactions energy: -253.752
where: short stacking energy: -93.830
Base-Backbone interact. energy: -0.041
local terms energy: -102.012815
where:
bonds (distance) C4'-P energy: -14.351
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -16.815
flat angles P-C4'-P energy: -15.826
tors. eta vs tors. theta energy: -26.108
Dist. restrs. and SS energy: 10.752 (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: 5
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -534.576123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.576123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.947173 (E_RNA)
where:
Base-Base interactions energy: -379.301
where: short stacking energy: -144.055
Base-Backbone interact. energy: -0.001
local terms energy: -155.645763
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -528.364513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.364513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.647313 (E_RNA)
where:
Base-Base interactions energy: -381.381
where: short stacking energy: -144.471
Base-Backbone interact. energy: -0.002
local terms energy: -147.264485
where:
bonds (distance) C4'-P energy: -21.525
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -27.228
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -48.975
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 405
Temperature: 1.028571
Total energy: -522.178435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.178435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.675456 (E_RNA)
where:
Base-Base interactions energy: -372.965
where: short stacking energy: -142.975
Base-Backbone interact. energy: -0.012
local terms energy: -149.698372
where:
bonds (distance) C4'-P energy: -24.890
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -47.283
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -448.175706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.175706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.741243 (E_RNA)
where:
Base-Base interactions energy: -328.892
where: short stacking energy: -119.657
Base-Backbone interact. energy: 1.938
local terms energy: -124.787122
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -24.503
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -34.901
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -507.664211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.664211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.746713 (E_RNA)
where:
Base-Base interactions energy: -366.168
where: short stacking energy: -137.479
Base-Backbone interact. energy: -0.000
local terms energy: -141.578274
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -45.046
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: 6, replica: 8
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -418.195931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.195931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.805932 (E_RNA)
where:
Base-Base interactions energy: -319.410
where: short stacking energy: -106.967
Base-Backbone interact. energy: 2.312
local terms energy: -103.707884
where:
bonds (distance) C4'-P energy: -20.681
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -21.439
flat angles P-C4'-P energy: -12.192
tors. eta vs tors. theta energy: -28.521
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -288.051407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.051407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.354522 (E_RNA)
where:
Base-Base interactions energy: -197.928
where: short stacking energy: -73.474
Base-Backbone interact. energy: -2.301
local terms energy: -98.125658
where:
bonds (distance) C4'-P energy: -23.554
bonds (distance) P-C4' energy: -18.363
flat angles C4'-P-C4' energy: -22.821
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -20.956
Dist. restrs. and SS energy: 10.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -305.649394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.649394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.511147 (E_RNA)
where:
Base-Base interactions energy: -228.545
where: short stacking energy: -76.921
Base-Backbone interact. energy: 1.891
local terms energy: -89.856470
where:
bonds (distance) C4'-P energy: -13.221
bonds (distance) P-C4' energy: -13.729
flat angles C4'-P-C4' energy: -23.979
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -22.124
Dist. restrs. and SS energy: 10.862 (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: 406
Temperature: 0.900000
Total energy: -533.467187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.467187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.570056 (E_RNA)
where:
Base-Base interactions energy: -390.947
where: short stacking energy: -149.637
Base-Backbone interact. energy: -0.001
local terms energy: -142.622368
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -23.645
flat angles C4'-P-C4' energy: -22.578
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -46.619
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: 406
Temperature: 0.964286
Total energy: -529.556502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.556502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.897994 (E_RNA)
where:
Base-Base interactions energy: -383.858
where: short stacking energy: -147.289
Base-Backbone interact. energy: -0.000
local terms energy: -146.039512
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -47.984
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -518.351085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.351085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.492494 (E_RNA)
where:
Base-Base interactions energy: -371.475
where: short stacking energy: -142.018
Base-Backbone interact. energy: -0.001
local terms energy: -147.016842
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -28.865
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -43.987
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: 6
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -453.824532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.824532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.548986 (E_RNA)
where:
Base-Base interactions energy: -328.914
where: short stacking energy: -118.497
Base-Backbone interact. energy: -0.615
local terms energy: -126.019757
where:
bonds (distance) C4'-P energy: -24.147
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -23.278
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -35.681
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -501.765311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.765311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.252428 (E_RNA)
where:
Base-Base interactions energy: -363.306
where: short stacking energy: -138.256
Base-Backbone interact. energy: -0.000
local terms energy: -138.946015
where:
bonds (distance) C4'-P energy: -11.822
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -48.085
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -405.888877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.888877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.029538 (E_RNA)
where:
Base-Base interactions energy: -285.143
where: short stacking energy: -104.455
Base-Backbone interact. energy: -0.406
local terms energy: -124.480246
where:
bonds (distance) C4'-P energy: -18.649
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -26.355
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -32.780
Dist. restrs. and SS energy: 4.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -325.785064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.785064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.105055 (E_RNA)
where:
Base-Base interactions energy: -223.473
where: short stacking energy: -81.836
Base-Backbone interact. energy: -0.227
local terms energy: -117.404929
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -21.554
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -24.923
Dist. restrs. and SS energy: 15.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -331.930815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.930815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.722896 (E_RNA)
where:
Base-Base interactions energy: -232.713
where: short stacking energy: -80.418
Base-Backbone interact. energy: -0.207
local terms energy: -107.802858
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -21.439
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -28.788
Dist. restrs. and SS energy: 8.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -541.511577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.511577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.710919 (E_RNA)
where:
Base-Base interactions energy: -391.379
where: short stacking energy: -152.818
Base-Backbone interact. energy: -0.001
local terms energy: -150.330543
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -46.762
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: 7
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -525.293159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.293159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.694711 (E_RNA)
where:
Base-Base interactions energy: -376.433
where: short stacking energy: -141.390
Base-Backbone interact. energy: -0.017
local terms energy: -149.244779
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -24.377
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -47.596
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: 4
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -514.068666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.068666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.864450 (E_RNA)
where:
Base-Base interactions energy: -370.775
where: short stacking energy: -142.174
Base-Backbone interact. energy: -0.006
local terms energy: -144.083279
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -45.157
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 407
Temperature: 1.092857
Total energy: -510.328166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.328166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.771148 (E_RNA)
where:
Base-Base interactions energy: -371.547
where: short stacking energy: -145.807
Base-Backbone interact. energy: -0.125
local terms energy: -139.471320
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -23.125
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -46.795
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -447.418498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.418498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.997545 (E_RNA)
where:
Base-Base interactions energy: -325.857
where: short stacking energy: -114.092
Base-Backbone interact. energy: -0.770
local terms energy: -124.369828
where:
bonds (distance) C4'-P energy: -24.444
bonds (distance) P-C4' energy: -19.220
flat angles C4'-P-C4' energy: -23.193
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -35.910
Dist. restrs. and SS energy: 3.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -398.713252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.713252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.654180 (E_RNA)
where:
Base-Base interactions energy: -301.271
where: short stacking energy: -110.330
Base-Backbone interact. energy: 2.536
local terms energy: -105.918713
where:
bonds (distance) C4'-P energy: -16.027
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -28.577
Dist. restrs. and SS energy: 5.941 (S_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: 407
Temperature: 1.285714
Total energy: -311.756467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.756467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.026211 (E_RNA)
where:
Base-Base interactions energy: -211.088
where: short stacking energy: -80.745
Base-Backbone interact. energy: 3.910
local terms energy: -111.847708
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -26.124
flat angles P-C4'-P energy: -16.726
tors. eta vs tors. theta energy: -18.635
Dist. restrs. and SS energy: 7.270 (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: 3
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -300.050828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.050828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.740307 (E_RNA)
where:
Base-Base interactions energy: -213.437
where: short stacking energy: -89.616
Base-Backbone interact. energy: 1.756
local terms energy: -103.059411
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -23.997
flat angles C4'-P-C4' energy: -19.358
flat angles P-C4'-P energy: -17.729
tors. eta vs tors. theta energy: -23.790
Dist. restrs. and SS energy: 14.689 (S_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: 408
Temperature: 0.900000
Total energy: -546.736132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.736132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.871499 (E_RNA)
where:
Base-Base interactions energy: -387.091
where: short stacking energy: -149.383
Base-Backbone interact. energy: -0.001
local terms energy: -159.779996
where:
bonds (distance) C4'-P energy: -31.743
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -46.107
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: 7
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -526.885170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.885170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.356387 (E_RNA)
where:
Base-Base interactions energy: -378.474
where: short stacking energy: -146.289
Base-Backbone interact. energy: -0.001
local terms energy: -148.881685
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -508.426328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.426328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.380840 (E_RNA)
where:
Base-Base interactions energy: -368.034
where: short stacking energy: -136.962
Base-Backbone interact. energy: -0.217
local terms energy: -141.860636
where:
bonds (distance) C4'-P energy: -22.643
bonds (distance) P-C4' energy: -19.403
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -45.208
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -509.706816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.706816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.064448 (E_RNA)
where:
Base-Base interactions energy: -364.240
where: short stacking energy: -139.588
Base-Backbone interact. energy: -0.001
local terms energy: -145.823093
where:
bonds (distance) C4'-P energy: -25.144
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -18.410
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -444.225111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.225111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.572918 (E_RNA)
where:
Base-Base interactions energy: -313.386
where: short stacking energy: -114.668
Base-Backbone interact. energy: -0.410
local terms energy: -132.776637
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -23.396
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -34.705
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: 6, replica: 8
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -405.479219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.479219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.334862 (E_RNA)
where:
Base-Base interactions energy: -294.561
where: short stacking energy: -105.290
Base-Backbone interact. energy: 0.033
local terms energy: -119.807226
where:
bonds (distance) C4'-P energy: -20.996
bonds (distance) P-C4' energy: -21.834
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -17.131
tors. eta vs tors. theta energy: -30.406
Dist. restrs. and SS energy: 8.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -294.142951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.142951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.634538 (E_RNA)
where:
Base-Base interactions energy: -205.598
where: short stacking energy: -65.134
Base-Backbone interact. energy: 2.730
local terms energy: -100.767064
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -15.327
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -22.922
Dist. restrs. and SS energy: 9.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -323.805567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.805567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.857154 (E_RNA)
where:
Base-Base interactions energy: -255.163
where: short stacking energy: -86.589
Base-Backbone interact. energy: 0.479
local terms energy: -85.173283
where:
bonds (distance) C4'-P energy: -9.125
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -20.369
flat angles P-C4'-P energy: -10.459
tors. eta vs tors. theta energy: -21.281
Dist. restrs. and SS energy: 16.052 (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: 409
Temperature: 0.900000
Total energy: -534.941270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.941270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.349645 (E_RNA)
where:
Base-Base interactions energy: -381.768
where: short stacking energy: -146.744
Base-Backbone interact. energy: -0.002
local terms energy: -153.580152
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -48.905
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: 2, replica: 7
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -521.079726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.079726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.162285 (E_RNA)
where:
Base-Base interactions energy: -380.978
where: short stacking energy: -148.982
Base-Backbone interact. energy: -0.006
local terms energy: -141.178021
where:
bonds (distance) C4'-P energy: -23.174
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -25.349
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -47.007
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -498.339927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.339927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.548278 (E_RNA)
where:
Base-Base interactions energy: -363.186
where: short stacking energy: -134.931
Base-Backbone interact. energy: -0.042
local terms energy: -135.528077
where:
bonds (distance) C4'-P energy: -20.858
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -21.225
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -45.441
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -501.171813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.171813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.528383 (E_RNA)
where:
Base-Base interactions energy: -360.128
where: short stacking energy: -140.311
Base-Backbone interact. energy: -0.007
local terms energy: -141.393862
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -25.869
flat angles C4'-P-C4' energy: -25.564
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -444.743480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.743480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.282421 (E_RNA)
where:
Base-Base interactions energy: -330.672
where: short stacking energy: -119.767
Base-Backbone interact. energy: -0.006
local terms energy: -115.603763
where:
bonds (distance) C4'-P energy: -23.492
bonds (distance) P-C4' energy: -24.485
flat angles C4'-P-C4' energy: -15.850
flat angles P-C4'-P energy: -17.732
tors. eta vs tors. theta energy: -34.045
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -414.036258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.036258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.376504 (E_RNA)
where:
Base-Base interactions energy: -308.122
where: short stacking energy: -108.918
Base-Backbone interact. energy: -0.103
local terms energy: -110.151674
where:
bonds (distance) C4'-P energy: -19.608
bonds (distance) P-C4' energy: -18.043
flat angles C4'-P-C4' energy: -26.021
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -31.212
Dist. restrs. and SS energy: 4.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -364.816652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.816652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.229376 (E_RNA)
where:
Base-Base interactions energy: -264.605
where: short stacking energy: -95.886
Base-Backbone interact. energy: -0.276
local terms energy: -107.347838
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -21.297
flat angles C4'-P-C4' energy: -19.355
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -28.738
Dist. restrs. and SS energy: 7.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -351.724516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.724516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.242328 (E_RNA)
where:
Base-Base interactions energy: -273.047
where: short stacking energy: -98.137
Base-Backbone interact. energy: 0.366
local terms energy: -91.561092
where:
bonds (distance) C4'-P energy: -19.945
bonds (distance) P-C4' energy: -16.086
flat angles C4'-P-C4' energy: -21.913
flat angles P-C4'-P energy: -11.662
tors. eta vs tors. theta energy: -21.955
Dist. restrs. and SS energy: 12.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -528.991107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.991107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.149672 (E_RNA)
where:
Base-Base interactions energy: -379.817
where: short stacking energy: -146.200
Base-Backbone interact. energy: -0.007
local terms energy: -149.325913
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -22.558
flat angles C4'-P-C4' energy: -31.355
flat angles P-C4'-P energy: -23.658
tors. eta vs tors. theta energy: -46.615
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: 5
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -526.140300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.140300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.348754 (E_RNA)
where:
Base-Base interactions energy: -382.569
where: short stacking energy: -147.007
Base-Backbone interact. energy: -0.004
local terms energy: -143.775634
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -24.720
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -46.090
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: 2
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -520.755386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.755386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.022515 (E_RNA)
where:
Base-Base interactions energy: -379.620
where: short stacking energy: -143.488
Base-Backbone interact. energy: -0.001
local terms energy: -141.401193
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -20.261
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -44.350
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -507.456621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.456621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.858509 (E_RNA)
where:
Base-Base interactions energy: -360.274
where: short stacking energy: -133.156
Base-Backbone interact. energy: -0.290
local terms energy: -147.295170
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -25.077
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -46.670
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -431.810096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.810096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.172713 (E_RNA)
where:
Base-Base interactions energy: -316.628
where: short stacking energy: -107.575
Base-Backbone interact. energy: 0.995
local terms energy: -117.539905
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -16.793
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -36.905
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -383.161254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.161254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.296813 (E_RNA)
where:
Base-Base interactions energy: -268.535
where: short stacking energy: -95.506
Base-Backbone interact. energy: -0.100
local terms energy: -118.781949
where:
bonds (distance) C4'-P energy: -19.732
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -31.407
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -332.768576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.768576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.299893 (E_RNA)
where:
Base-Base interactions energy: -233.509
where: short stacking energy: -86.431
Base-Backbone interact. energy: -1.502
local terms energy: -111.288859
where:
bonds (distance) C4'-P energy: -20.375
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -25.877
flat angles P-C4'-P energy: -15.256
tors. eta vs tors. theta energy: -25.304
Dist. restrs. and SS energy: 13.531 (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: 410
Temperature: 1.350000
Total energy: -318.023997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.023997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.246501 (E_RNA)
where:
Base-Base interactions energy: -240.145
where: short stacking energy: -77.495
Base-Backbone interact. energy: 0.853
local terms energy: -91.954348
where:
bonds (distance) C4'-P energy: -7.394
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -24.684
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -24.066
Dist. restrs. and SS energy: 13.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -540.444320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.444320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.622555 (E_RNA)
where:
Base-Base interactions energy: -385.979
where: short stacking energy: -147.597
Base-Backbone interact. energy: -0.001
local terms energy: -154.642518
where:
bonds (distance) C4'-P energy: -25.132
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -29.116
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -48.697
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: 2
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -529.715626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.715626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.240070 (E_RNA)
where:
Base-Base interactions energy: -380.492
where: short stacking energy: -146.218
Base-Backbone interact. energy: -0.001
local terms energy: -149.747664
where:
bonds (distance) C4'-P energy: -23.993
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -517.251467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.251467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.561152 (E_RNA)
where:
Base-Base interactions energy: -371.704
where: short stacking energy: -140.644
Base-Backbone interact. energy: -0.248
local terms energy: -145.609405
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -48.121
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -497.361833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.361833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.157952 (E_RNA)
where:
Base-Base interactions energy: -359.036
where: short stacking energy: -134.808
Base-Backbone interact. energy: -0.001
local terms energy: -139.121182
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -21.511
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -44.818
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -438.902461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.902461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.042802 (E_RNA)
where:
Base-Base interactions energy: -320.647
where: short stacking energy: -118.181
Base-Backbone interact. energy: 0.245
local terms energy: -120.640629
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -27.670
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -33.124
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -411.317728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.317728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.145919 (E_RNA)
where:
Base-Base interactions energy: -284.552
where: short stacking energy: -95.318
Base-Backbone interact. energy: 4.388
local terms energy: -133.981457
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -19.645
tors. eta vs tors. theta energy: -33.367
Dist. restrs. and SS energy: 2.828 (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: 3
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -333.392733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.392733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.507503 (E_RNA)
where:
Base-Base interactions energy: -235.625
where: short stacking energy: -83.424
Base-Backbone interact. energy: -0.067
local terms energy: -102.815035
where:
bonds (distance) C4'-P energy: -20.471
bonds (distance) P-C4' energy: -16.921
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -15.633
tors. eta vs tors. theta energy: -23.572
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: 8, replica: 1
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -309.174907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.174907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.945518 (E_RNA)
where:
Base-Base interactions energy: -215.158
where: short stacking energy: -76.826
Base-Backbone interact. energy: 1.546
local terms energy: -109.333845
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -22.022
flat angles C4'-P-C4' energy: -18.818
flat angles P-C4'-P energy: -14.809
tors. eta vs tors. theta energy: -28.953
Dist. restrs. and SS energy: 13.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -523.135976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.135976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.384395 (E_RNA)
where:
Base-Base interactions energy: -383.684
where: short stacking energy: -145.131
Base-Backbone interact. energy: -0.001
local terms energy: -139.699465
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -32.226
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -47.200
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: 2, replica: 7
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -530.352411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.352411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.046231 (E_RNA)
where:
Base-Base interactions energy: -382.142
where: short stacking energy: -147.933
Base-Backbone interact. energy: -0.007
local terms energy: -148.897627
where:
bonds (distance) C4'-P energy: -23.166
bonds (distance) P-C4' energy: -22.476
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -47.378
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -519.482918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.482918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.905762 (E_RNA)
where:
Base-Base interactions energy: -372.241
where: short stacking energy: -141.433
Base-Backbone interact. energy: -0.004
local terms energy: -147.660609
where:
bonds (distance) C4'-P energy: -21.581
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -22.258
tors. eta vs tors. theta energy: -49.114
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: 4
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -490.462786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.462786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.946452 (E_RNA)
where:
Base-Base interactions energy: -357.917
where: short stacking energy: -134.665
Base-Backbone interact. energy: -0.004
local terms energy: -133.025692
where:
bonds (distance) C4'-P energy: -13.601
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -43.924
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: 8
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -441.810545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.810545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.002574 (E_RNA)
where:
Base-Base interactions energy: -321.927
where: short stacking energy: -114.048
Base-Backbone interact. energy: 1.891
local terms energy: -122.966648
where:
bonds (distance) C4'-P energy: -20.085
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -30.913
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -419.442386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.442386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.710854 (E_RNA)
where:
Base-Base interactions energy: -303.483
where: short stacking energy: -118.445
Base-Backbone interact. energy: 1.219
local terms energy: -122.446740
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -26.630
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -35.454
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -327.682793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.682793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.912937 (E_RNA)
where:
Base-Base interactions energy: -236.838
where: short stacking energy: -78.282
Base-Backbone interact. energy: -1.224
local terms energy: -102.850873
where:
bonds (distance) C4'-P energy: -21.182
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -21.100
flat angles P-C4'-P energy: -12.351
tors. eta vs tors. theta energy: -24.132
Dist. restrs. and SS energy: 13.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -294.984792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.984792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.903532 (E_RNA)
where:
Base-Base interactions energy: -216.291
where: short stacking energy: -76.656
Base-Backbone interact. energy: -0.948
local terms energy: -89.664169
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -15.355
flat angles C4'-P-C4' energy: -22.310
flat angles P-C4'-P energy: -9.515
tors. eta vs tors. theta energy: -16.954
Dist. restrs. and SS energy: 11.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -528.405287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.405287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.810565 (E_RNA)
where:
Base-Base interactions energy: -379.430
where: short stacking energy: -141.215
Base-Backbone interact. energy: -0.001
local terms energy: -149.380103
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -44.862
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -521.179237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.179237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.381973 (E_RNA)
where:
Base-Base interactions energy: -377.968
where: short stacking energy: -148.204
Base-Backbone interact. energy: -0.001
local terms energy: -143.413240
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -18.212
flat angles C4'-P-C4' energy: -28.146
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -46.195
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: 5
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -520.544037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.544037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.760620 (E_RNA)
where:
Base-Base interactions energy: -375.996
where: short stacking energy: -145.145
Base-Backbone interact. energy: -0.003
local terms energy: -144.761878
where:
bonds (distance) C4'-P energy: -28.482
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -27.735
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -46.003
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: 4
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -497.134983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.134983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.400929 (E_RNA)
where:
Base-Base interactions energy: -363.690
where: short stacking energy: -133.607
Base-Backbone interact. energy: -0.001
local terms energy: -133.710033
where:
bonds (distance) C4'-P energy: -20.213
bonds (distance) P-C4' energy: -21.356
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -16.465
tors. eta vs tors. theta energy: -44.150
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: 5, replica: 8
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -432.119898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.119898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.655911 (E_RNA)
where:
Base-Base interactions energy: -314.006
where: short stacking energy: -110.824
Base-Backbone interact. energy: -0.114
local terms energy: -119.535748
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -23.220
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -30.397
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: 6, replica: 6
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -412.222279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.222279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.036997 (E_RNA)
where:
Base-Base interactions energy: -293.919
where: short stacking energy: -103.254
Base-Backbone interact. energy: -0.379
local terms energy: -124.739156
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -21.052
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -35.533
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -312.781247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.781247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.689543 (E_RNA)
where:
Base-Base interactions energy: -227.303
where: short stacking energy: -78.777
Base-Backbone interact. energy: -0.710
local terms energy: -103.676613
where:
bonds (distance) C4'-P energy: -25.889
bonds (distance) P-C4' energy: -20.174
flat angles C4'-P-C4' energy: -18.971
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -19.521
Dist. restrs. and SS energy: 18.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -323.691414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.691414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.420135 (E_RNA)
where:
Base-Base interactions energy: -238.755
where: short stacking energy: -88.033
Base-Backbone interact. energy: 1.743
local terms energy: -95.408169
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -15.508
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -20.169
Dist. restrs. and SS energy: 8.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -529.032921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.032921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.299914 (E_RNA)
where:
Base-Base interactions energy: -381.397
where: short stacking energy: -142.783
Base-Backbone interact. energy: -0.002
local terms energy: -147.901782
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -45.224
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -524.992925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.992925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.254517 (E_RNA)
where:
Base-Base interactions energy: -375.199
where: short stacking energy: -143.346
Base-Backbone interact. energy: -0.000
local terms energy: -150.096140
where:
bonds (distance) C4'-P energy: -27.819
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -27.074
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -506.609107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.609107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.406712 (E_RNA)
where:
Base-Base interactions energy: -369.147
where: short stacking energy: -142.289
Base-Backbone interact. energy: -0.291
local terms energy: -137.968470
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -20.062
tors. eta vs tors. theta energy: -45.994
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -509.691267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.691267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.580975 (E_RNA)
where:
Base-Base interactions energy: -363.997
where: short stacking energy: -137.749
Base-Backbone interact. energy: -0.007
local terms energy: -146.577333
where:
bonds (distance) C4'-P energy: -21.826
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -46.287
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -447.306975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.306975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.542500 (E_RNA)
where:
Base-Base interactions energy: -334.528
where: short stacking energy: -123.311
Base-Backbone interact. energy: 0.420
local terms energy: -116.434400
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -22.442
flat angles C4'-P-C4' energy: -19.999
flat angles P-C4'-P energy: -14.050
tors. eta vs tors. theta energy: -33.091
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -423.258910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.258910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.130962 (E_RNA)
where:
Base-Base interactions energy: -307.471
where: short stacking energy: -111.470
Base-Backbone interact. energy: 1.553
local terms energy: -120.212353
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -23.671
flat angles P-C4'-P energy: -15.076
tors. eta vs tors. theta energy: -32.939
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: 3
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -328.640834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.640834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.964949 (E_RNA)
where:
Base-Base interactions energy: -250.156
where: short stacking energy: -91.444
Base-Backbone interact. energy: 0.688
local terms energy: -87.496982
where:
bonds (distance) C4'-P energy: -11.217
bonds (distance) P-C4' energy: -17.155
flat angles C4'-P-C4' energy: -23.710
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -21.487
Dist. restrs. and SS energy: 8.324 (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: 1
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -315.788110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.788110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.796442 (E_RNA)
where:
Base-Base interactions energy: -220.278
where: short stacking energy: -77.736
Base-Backbone interact. energy: 1.068
local terms energy: -102.585991
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -19.861
flat angles C4'-P-C4' energy: -23.240
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -22.690
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -529.064730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.282665 (E_RNA)
where:
Base-Base interactions energy: -389.614
where: short stacking energy: -150.932
Base-Backbone interact. energy: -0.001
local terms energy: -139.667514
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -20.653
flat angles C4'-P-C4' energy: -26.328
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -47.382
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: 4
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -520.875625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.875625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.225773 (E_RNA)
where:
Base-Base interactions energy: -378.968
where: short stacking energy: -145.671
Base-Backbone interact. energy: -0.001
local terms energy: -142.257079
where:
bonds (distance) C4'-P energy: -21.388
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -25.448
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -43.370
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -519.251622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.251622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.953254 (E_RNA)
where:
Base-Base interactions energy: -370.725
where: short stacking energy: -140.245
Base-Backbone interact. energy: -0.156
local terms energy: -149.072464
where:
bonds (distance) C4'-P energy: -25.604
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -45.849
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -513.394828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.394828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.995300 (E_RNA)
where:
Base-Base interactions energy: -376.730
where: short stacking energy: -148.123
Base-Backbone interact. energy: -0.027
local terms energy: -137.239109
where:
bonds (distance) C4'-P energy: -22.161
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -23.967
flat angles P-C4'-P energy: -25.076
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -440.363391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.363391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.596215 (E_RNA)
where:
Base-Base interactions energy: -315.371
where: short stacking energy: -114.248
Base-Backbone interact. energy: -0.282
local terms energy: -128.943716
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -20.822
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -37.127
Dist. restrs. and SS energy: 4.233 (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: 8
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -417.347355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.347355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.172105 (E_RNA)
where:
Base-Base interactions energy: -297.354
where: short stacking energy: -109.922
Base-Backbone interact. energy: 0.877
local terms energy: -126.695118
where:
bonds (distance) C4'-P energy: -20.393
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -31.891
Dist. restrs. and SS energy: 5.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -321.444054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.444054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.662307 (E_RNA)
where:
Base-Base interactions energy: -236.515
where: short stacking energy: -84.872
Base-Backbone interact. energy: 5.118
local terms energy: -107.265013
where:
bonds (distance) C4'-P energy: -12.022
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -27.374
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -21.322
Dist. restrs. and SS energy: 17.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -323.180730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.180730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.187632 (E_RNA)
where:
Base-Base interactions energy: -240.836
where: short stacking energy: -89.020
Base-Backbone interact. energy: 0.322
local terms energy: -90.674206
where:
bonds (distance) C4'-P energy: -13.138
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -14.441
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -24.497
Dist. restrs. and SS energy: 8.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -526.573784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.573784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.776389 (E_RNA)
where:
Base-Base interactions energy: -380.395
where: short stacking energy: -145.888
Base-Backbone interact. energy: -0.001
local terms energy: -146.381271
where:
bonds (distance) C4'-P energy: -25.840
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -25.395
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -47.065
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -527.320081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.320081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.692321 (E_RNA)
where:
Base-Base interactions energy: -375.985
where: short stacking energy: -137.419
Base-Backbone interact. energy: -0.123
local terms energy: -151.584485
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -26.441
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -515.156763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.156763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.652293 (E_RNA)
where:
Base-Base interactions energy: -365.394
where: short stacking energy: -141.540
Base-Backbone interact. energy: -0.003
local terms energy: -150.255278
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -22.094
flat angles P-C4'-P energy: -26.254
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -510.693746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.693746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.884380 (E_RNA)
where:
Base-Base interactions energy: -357.162
where: short stacking energy: -137.007
Base-Backbone interact. energy: -0.001
local terms energy: -153.721444
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -28.026
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -48.140
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: 6
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -432.934440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.934440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.961739 (E_RNA)
where:
Base-Base interactions energy: -311.482
where: short stacking energy: -114.039
Base-Backbone interact. energy: 0.873
local terms energy: -126.352722
where:
bonds (distance) C4'-P energy: -25.653
bonds (distance) P-C4' energy: -23.925
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -36.577
Dist. restrs. and SS energy: 4.027 (S_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: 416
Temperature: 1.221429
Total energy: -397.592603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.533073 (E_RNA)
where:
Base-Base interactions energy: -295.751
where: short stacking energy: -100.858
Base-Backbone interact. energy: 0.005
local terms energy: -106.787713
where:
bonds (distance) C4'-P energy: -12.369
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -22.154
flat angles P-C4'-P energy: -15.465
tors. eta vs tors. theta energy: -33.625
Dist. restrs. and SS energy: 4.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -356.542539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.542539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.872771 (E_RNA)
where:
Base-Base interactions energy: -260.447
where: short stacking energy: -84.125
Base-Backbone interact. energy: -0.592
local terms energy: -102.833586
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -18.264
flat angles C4'-P-C4' energy: -24.472
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -23.681
Dist. restrs. and SS energy: 7.330 (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: 1
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -328.215957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.215957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.403133 (E_RNA)
where:
Base-Base interactions energy: -224.077
where: short stacking energy: -85.213
Base-Backbone interact. energy: -0.813
local terms energy: -111.513129
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -24.219
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -27.487
Dist. restrs. and SS energy: 8.187 (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: 417
Temperature: 0.900000
Total energy: -528.590862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.590862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.779358 (E_RNA)
where:
Base-Base interactions energy: -377.517
where: short stacking energy: -141.215
Base-Backbone interact. energy: -0.000
local terms energy: -151.262012
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -31.263
flat angles C4'-P-C4' energy: -23.982
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -45.932
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -533.750246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.750246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.104503 (E_RNA)
where:
Base-Base interactions energy: -380.764
where: short stacking energy: -151.021
Base-Backbone interact. energy: -0.001
local terms energy: -153.339804
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -47.162
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: 4
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -523.767669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.767669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.301406 (E_RNA)
where:
Base-Base interactions energy: -371.671
where: short stacking energy: -141.322
Base-Backbone interact. energy: -0.212
local terms energy: -152.418062
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -46.084
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: 2
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -504.664386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.664386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.849706 (E_RNA)
where:
Base-Base interactions energy: -370.704
where: short stacking energy: -142.219
Base-Backbone interact. energy: -0.001
local terms energy: -135.999515
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -46.662
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -437.231838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.231838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.961417 (E_RNA)
where:
Base-Base interactions energy: -309.727
where: short stacking energy: -113.267
Base-Backbone interact. energy: -0.624
local terms energy: -129.610470
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -32.158
Dist. restrs. and SS energy: 2.730 (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: 8
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -406.127324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.127324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.051834 (E_RNA)
where:
Base-Base interactions energy: -298.563
where: short stacking energy: -108.139
Base-Backbone interact. energy: 2.012
local terms energy: -112.500078
where:
bonds (distance) C4'-P energy: -17.663
bonds (distance) P-C4' energy: -24.263
flat angles C4'-P-C4' energy: -23.332
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -32.579
Dist. restrs. and SS energy: 2.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -358.052211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.052211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.559370 (E_RNA)
where:
Base-Base interactions energy: -269.058
where: short stacking energy: -98.810
Base-Backbone interact. energy: -0.143
local terms energy: -97.358508
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -14.244
flat angles C4'-P-C4' energy: -22.689
flat angles P-C4'-P energy: -16.239
tors. eta vs tors. theta energy: -22.245
Dist. restrs. and SS energy: 8.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -334.835262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.835262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.328787 (E_RNA)
where:
Base-Base interactions energy: -238.126
where: short stacking energy: -86.452
Base-Backbone interact. energy: -0.672
local terms energy: -105.530781
where:
bonds (distance) C4'-P energy: -17.369
bonds (distance) P-C4' energy: -20.645
flat angles C4'-P-C4' energy: -24.268
flat angles P-C4'-P energy: -16.352
tors. eta vs tors. theta energy: -26.896
Dist. restrs. and SS energy: 9.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -535.828814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.828814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.983185 (E_RNA)
where:
Base-Base interactions energy: -386.141
where: short stacking energy: -151.771
Base-Backbone interact. energy: -0.001
local terms energy: -149.841820
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -27.080
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -48.521
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: 7
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -517.389135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.389135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.624679 (E_RNA)
where:
Base-Base interactions energy: -372.923
where: short stacking energy: -141.405
Base-Backbone interact. energy: -0.000
local terms energy: -144.701631
where:
bonds (distance) C4'-P energy: -24.863
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -44.780
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -512.195587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.195587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.768730 (E_RNA)
where:
Base-Base interactions energy: -368.866
where: short stacking energy: -143.107
Base-Backbone interact. energy: -0.004
local terms energy: -144.836625
where:
bonds (distance) C4'-P energy: -25.318
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -501.656574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.656574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.341617 (E_RNA)
where:
Base-Base interactions energy: -366.993
where: short stacking energy: -142.036
Base-Backbone interact. energy: -0.310
local terms energy: -136.498169
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -15.740
flat angles C4'-P-C4' energy: -24.293
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -431.236855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.236855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.733706 (E_RNA)
where:
Base-Base interactions energy: -308.045
where: short stacking energy: -106.879
Base-Backbone interact. energy: 0.310
local terms energy: -125.999354
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -32.951
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -418.774171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.774171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.282486 (E_RNA)
where:
Base-Base interactions energy: -298.405
where: short stacking energy: -111.000
Base-Backbone interact. energy: 0.914
local terms energy: -126.790978
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -29.083
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -29.832
Dist. restrs. and SS energy: 5.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -337.875545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.875545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.982148 (E_RNA)
where:
Base-Base interactions energy: -231.920
where: short stacking energy: -88.787
Base-Backbone interact. energy: -0.625
local terms energy: -114.437513
where:
bonds (distance) C4'-P energy: -22.464
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -24.076
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -28.371
Dist. restrs. and SS energy: 9.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -319.802153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.802153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.196310 (E_RNA)
where:
Base-Base interactions energy: -234.872
where: short stacking energy: -86.347
Base-Backbone interact. energy: 1.830
local terms energy: -93.154295
where:
bonds (distance) C4'-P energy: -15.160
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -19.224
flat angles P-C4'-P energy: -10.939
tors. eta vs tors. theta energy: -24.658
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -533.776278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.776278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.261426 (E_RNA)
where:
Base-Base interactions energy: -382.277
where: short stacking energy: -147.161
Base-Backbone interact. energy: -0.007
local terms energy: -151.977587
where:
bonds (distance) C4'-P energy: -25.678
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -47.504
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -513.997362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.997362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.301616 (E_RNA)
where:
Base-Base interactions energy: -366.169
where: short stacking energy: -138.130
Base-Backbone interact. energy: -0.041
local terms energy: -149.582005
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -515.781374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.781374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.515329 (E_RNA)
where:
Base-Base interactions energy: -373.569
where: short stacking energy: -148.253
Base-Backbone interact. energy: -0.001
local terms energy: -142.946137
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -26.299
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -505.296813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.296813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.558466 (E_RNA)
where:
Base-Base interactions energy: -379.707
where: short stacking energy: -147.806
Base-Backbone interact. energy: -0.002
local terms energy: -127.095272
where:
bonds (distance) C4'-P energy: -24.851
bonds (distance) P-C4' energy: -9.346
flat angles C4'-P-C4' energy: -28.749
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 419
Temperature: 1.157143
Total energy: -444.522844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.522844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.920006 (E_RNA)
where:
Base-Base interactions energy: -335.772
where: short stacking energy: -119.361
Base-Backbone interact. energy: -0.875
local terms energy: -111.273363
where:
bonds (distance) C4'-P energy: -16.093
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -32.382
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -411.370053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.370053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.049377 (E_RNA)
where:
Base-Base interactions energy: -299.956
where: short stacking energy: -110.181
Base-Backbone interact. energy: 0.046
local terms energy: -116.139232
where:
bonds (distance) C4'-P energy: -21.865
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -23.118
flat angles P-C4'-P energy: -12.763
tors. eta vs tors. theta energy: -32.130
Dist. restrs. and SS energy: 4.679 (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: 1
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -334.471229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.471229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.474130 (E_RNA)
where:
Base-Base interactions energy: -248.957
where: short stacking energy: -91.431
Base-Backbone interact. energy: 0.856
local terms energy: -95.373135
where:
bonds (distance) C4'-P energy: -20.898
bonds (distance) P-C4' energy: -18.675
flat angles C4'-P-C4' energy: -18.050
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: -24.983
Dist. restrs. and SS energy: 9.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -315.055147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.055147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.803366 (E_RNA)
where:
Base-Base interactions energy: -247.592
where: short stacking energy: -71.780
Base-Backbone interact. energy: -0.126
local terms energy: -71.084647
where:
bonds (distance) C4'-P energy: -14.707
bonds (distance) P-C4' energy: -17.706
flat angles C4'-P-C4' energy: -16.246
flat angles P-C4'-P energy: -3.612
tors. eta vs tors. theta energy: -18.814
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -540.098097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.098097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.379252 (E_RNA)
where:
Base-Base interactions energy: -384.490
where: short stacking energy: -148.691
Base-Backbone interact. energy: -0.002
local terms energy: -155.887160
where:
bonds (distance) C4'-P energy: -23.765
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -518.810760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.810760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.117015 (E_RNA)
where:
Base-Base interactions energy: -375.224
where: short stacking energy: -143.304
Base-Backbone interact. energy: -0.001
local terms energy: -143.892126
where:
bonds (distance) C4'-P energy: -21.972
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -45.817
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: 2
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -506.257898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.438597 (E_RNA)
where:
Base-Base interactions energy: -368.124
where: short stacking energy: -141.142
Base-Backbone interact. energy: -0.004
local terms energy: -139.309037
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -20.673
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -47.034
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -502.870119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.870119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.227714 (E_RNA)
where:
Base-Base interactions energy: -366.517
where: short stacking energy: -140.896
Base-Backbone interact. energy: -0.001
local terms energy: -136.708908
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -24.432
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -444.572858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.572858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.712376 (E_RNA)
where:
Base-Base interactions energy: -317.418
where: short stacking energy: -116.312
Base-Backbone interact. energy: 1.166
local terms energy: -130.460390
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -23.079
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -34.073
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 420
Temperature: 1.221429
Total energy: -405.253311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.253311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.147428 (E_RNA)
where:
Base-Base interactions energy: -292.964
where: short stacking energy: -102.531
Base-Backbone interact. energy: 1.196
local terms energy: -116.378996
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -23.196
flat angles C4'-P-C4' energy: -24.094
flat angles P-C4'-P energy: -9.534
tors. eta vs tors. theta energy: -31.746
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -328.892766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.892766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.369171 (E_RNA)
where:
Base-Base interactions energy: -224.179
where: short stacking energy: -80.481
Base-Backbone interact. energy: -0.759
local terms energy: -113.431363
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -19.496
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -29.626
Dist. restrs. and SS energy: 9.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -303.976950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.976950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.147766 (E_RNA)
where:
Base-Base interactions energy: -233.042
where: short stacking energy: -90.733
Base-Backbone interact. energy: 10.943
local terms energy: -94.049384
where:
bonds (distance) C4'-P energy: -23.256
bonds (distance) P-C4' energy: -18.191
flat angles C4'-P-C4' energy: -21.601
flat angles P-C4'-P energy: -8.544
tors. eta vs tors. theta energy: -22.457
Dist. restrs. and SS energy: 12.171 (S_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: 421
Temperature: 0.900000
Total energy: -536.538618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.538618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.924810 (E_RNA)
where:
Base-Base interactions energy: -376.232
where: short stacking energy: -146.079
Base-Backbone interact. energy: -0.003
local terms energy: -160.689971
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -50.660
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: 4
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -533.568105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.568105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.664086 (E_RNA)
where:
Base-Base interactions energy: -379.864
where: short stacking energy: -139.546
Base-Backbone interact. energy: -0.001
local terms energy: -153.799340
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -25.711
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -47.557
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: 2
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -509.124898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.124898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.261754 (E_RNA)
where:
Base-Base interactions energy: -377.522
where: short stacking energy: -138.861
Base-Backbone interact. energy: -0.002
local terms energy: -131.778534
where:
bonds (distance) C4'-P energy: -17.924
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -25.034
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -45.784
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -512.581091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.581091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.276963 (E_RNA)
where:
Base-Base interactions energy: -376.223
where: short stacking energy: -145.390
Base-Backbone interact. energy: -0.065
local terms energy: -136.988506
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -45.990
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -422.016948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.016948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.968030 (E_RNA)
where:
Base-Base interactions energy: -317.804
where: short stacking energy: -110.378
Base-Backbone interact. energy: 0.297
local terms energy: -105.461231
where:
bonds (distance) C4'-P energy: -20.728
bonds (distance) P-C4' energy: -22.785
flat angles C4'-P-C4' energy: -22.986
flat angles P-C4'-P energy: -6.340
tors. eta vs tors. theta energy: -32.623
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: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -413.965802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.965802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.151593 (E_RNA)
where:
Base-Base interactions energy: -303.740
where: short stacking energy: -110.630
Base-Backbone interact. energy: -0.052
local terms energy: -113.382369
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -22.101
flat angles C4'-P-C4' energy: -22.978
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -33.141
Dist. restrs. and SS energy: 3.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -327.347022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.347022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.425624 (E_RNA)
where:
Base-Base interactions energy: -242.606
where: short stacking energy: -88.704
Base-Backbone interact. energy: -2.120
local terms energy: -90.699627
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -16.959
flat angles C4'-P-C4' energy: -18.784
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -23.393
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: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -323.896495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.896495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.174322 (E_RNA)
where:
Base-Base interactions energy: -235.179
where: short stacking energy: -84.854
Base-Backbone interact. energy: 6.674
local terms energy: -100.669437
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -19.624
flat angles C4'-P-C4' energy: -23.665
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -22.681
Dist. restrs. and SS energy: 5.278 (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: 5
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -548.070513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.070513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.179715 (E_RNA)
where:
Base-Base interactions energy: -385.862
where: short stacking energy: -148.403
Base-Backbone interact. energy: -0.001
local terms energy: -162.317046
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -25.540
tors. eta vs tors. theta energy: -48.150
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: 4
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -529.971920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.971920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.321182 (E_RNA)
where:
Base-Base interactions energy: -379.375
where: short stacking energy: -144.141
Base-Backbone interact. energy: -0.001
local terms energy: -150.944704
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -47.593
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -515.257249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.257249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.506281 (E_RNA)
where:
Base-Base interactions energy: -379.642
where: short stacking energy: -147.104
Base-Backbone interact. energy: -0.003
local terms energy: -135.861766
where:
bonds (distance) C4'-P energy: -23.089
bonds (distance) P-C4' energy: -21.293
flat angles C4'-P-C4' energy: -26.771
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -44.328
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: 2
=====================================
Write number: 422
Temperature: 1.092857
Total energy: -488.994664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.994664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.547245 (E_RNA)
where:
Base-Base interactions energy: -363.706
where: short stacking energy: -137.560
Base-Backbone interact. energy: -0.158
local terms energy: -125.682999
where:
bonds (distance) C4'-P energy: -16.592
bonds (distance) P-C4' energy: -17.481
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -47.015
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -415.148702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.148702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.842320 (E_RNA)
where:
Base-Base interactions energy: -305.226
where: short stacking energy: -106.369
Base-Backbone interact. energy: 1.119
local terms energy: -112.735268
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -17.675
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -31.198
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -434.048653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.048653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.004711 (E_RNA)
where:
Base-Base interactions energy: -326.586
where: short stacking energy: -110.454
Base-Backbone interact. energy: 0.856
local terms energy: -109.274201
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -18.651
flat angles P-C4'-P energy: -15.286
tors. eta vs tors. theta energy: -31.880
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: 1
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -359.673644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.673644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.330429 (E_RNA)
where:
Base-Base interactions energy: -264.871
where: short stacking energy: -84.623
Base-Backbone interact. energy: 1.704
local terms energy: -102.163250
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -16.553
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -23.335
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -347.033721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.033721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.836870 (E_RNA)
where:
Base-Base interactions energy: -247.755
where: short stacking energy: -83.478
Base-Backbone interact. energy: 1.293
local terms energy: -106.374746
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -22.710
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -17.879
Dist. restrs. and SS energy: 5.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -544.392342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.392342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.864759 (E_RNA)
where:
Base-Base interactions energy: -386.948
where: short stacking energy: -149.208
Base-Backbone interact. energy: -0.001
local terms energy: -157.916176
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -49.218
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: 4
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -532.001657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.001657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.341973 (E_RNA)
where:
Base-Base interactions energy: -389.116
where: short stacking energy: -148.075
Base-Backbone interact. energy: -0.241
local terms energy: -142.985330
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -46.820
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: 7
=====================================
Write number: 423
Temperature: 1.028571
Total energy: -511.229583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.229583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.531109 (E_RNA)
where:
Base-Base interactions energy: -362.597
where: short stacking energy: -136.109
Base-Backbone interact. energy: -0.001
local terms energy: -148.933039
where:
bonds (distance) C4'-P energy: -26.208
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -27.677
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -44.979
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: 2
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -505.660761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.660761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.359256 (E_RNA)
where:
Base-Base interactions energy: -364.681
where: short stacking energy: -142.895
Base-Backbone interact. energy: -0.281
local terms energy: -141.397429
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -46.807
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: 5, replica: 8
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -414.243928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.243928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.785752 (E_RNA)
where:
Base-Base interactions energy: -304.401
where: short stacking energy: -108.846
Base-Backbone interact. energy: -0.037
local terms energy: -113.347618
where:
bonds (distance) C4'-P energy: -16.782
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -25.222
flat angles P-C4'-P energy: -18.008
tors. eta vs tors. theta energy: -27.685
Dist. restrs. and SS energy: 3.542 (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: 6
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -425.794618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.794618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.915152 (E_RNA)
where:
Base-Base interactions energy: -317.072
where: short stacking energy: -115.501
Base-Backbone interact. energy: -0.166
local terms energy: -109.677210
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -22.539
flat angles C4'-P-C4' energy: -15.396
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -33.821
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -365.508601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.508601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.670201 (E_RNA)
where:
Base-Base interactions energy: -255.930
where: short stacking energy: -92.815
Base-Backbone interact. energy: 0.789
local terms energy: -113.530043
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -15.317
tors. eta vs tors. theta energy: -23.655
Dist. restrs. and SS energy: 3.162 (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: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -337.658703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.658703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.915773 (E_RNA)
where:
Base-Base interactions energy: -251.097
where: short stacking energy: -86.602
Base-Backbone interact. energy: 2.699
local terms energy: -95.517429
where:
bonds (distance) C4'-P energy: -17.406
bonds (distance) P-C4' energy: -22.222
flat angles C4'-P-C4' energy: -18.869
flat angles P-C4'-P energy: -17.118
tors. eta vs tors. theta energy: -19.902
Dist. restrs. and SS energy: 6.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -527.447995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.447995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.940222 (E_RNA)
where:
Base-Base interactions energy: -374.068
where: short stacking energy: -145.282
Base-Backbone interact. energy: -0.014
local terms energy: -153.857997
where:
bonds (distance) C4'-P energy: -27.065
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -513.982902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.982902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.423830 (E_RNA)
where:
Base-Base interactions energy: -372.000
where: short stacking energy: -137.597
Base-Backbone interact. energy: -0.010
local terms energy: -142.414104
where:
bonds (distance) C4'-P energy: -18.708
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -45.235
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: 3, replica: 2
=====================================
Write number: 424
Temperature: 1.028571
Total energy: -506.446025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.446025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.701080 (E_RNA)
where:
Base-Base interactions energy: -362.214
where: short stacking energy: -141.185
Base-Backbone interact. energy: -0.000
local terms energy: -144.850227
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -21.245
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -491.288539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.288539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.477268 (E_RNA)
where:
Base-Base interactions energy: -346.802
where: short stacking energy: -136.178
Base-Backbone interact. energy: -0.000
local terms energy: -144.674516
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -26.364
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -447.141192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.141192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.255939 (E_RNA)
where:
Base-Base interactions energy: -340.469
where: short stacking energy: -117.795
Base-Backbone interact. energy: -1.370
local terms energy: -106.416621
where:
bonds (distance) C4'-P energy: -13.436
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -20.532
flat angles P-C4'-P energy: -15.901
tors. eta vs tors. theta energy: -33.414
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -398.007743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.007743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.857111 (E_RNA)
where:
Base-Base interactions energy: -288.399
where: short stacking energy: -103.032
Base-Backbone interact. energy: -0.022
local terms energy: -116.806632
where:
bonds (distance) C4'-P energy: -19.945
bonds (distance) P-C4' energy: -22.999
flat angles C4'-P-C4' energy: -23.499
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -30.326
Dist. restrs. and SS energy: 6.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -342.636145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.636145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.795986 (E_RNA)
where:
Base-Base interactions energy: -260.114
where: short stacking energy: -91.125
Base-Backbone interact. energy: 0.498
local terms energy: -87.180256
where:
bonds (distance) C4'-P energy: -10.580
bonds (distance) P-C4' energy: -18.839
flat angles C4'-P-C4' energy: -21.791
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -22.315
Dist. restrs. and SS energy: 4.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -335.729087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.729087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.139714 (E_RNA)
where:
Base-Base interactions energy: -237.481
where: short stacking energy: -83.885
Base-Backbone interact. energy: 6.635
local terms energy: -111.293766
where:
bonds (distance) C4'-P energy: -25.220
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -25.137
flat angles P-C4'-P energy: -12.096
tors. eta vs tors. theta energy: -25.049
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -539.543471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.543471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.207045 (E_RNA)
where:
Base-Base interactions energy: -382.463
where: short stacking energy: -144.886
Base-Backbone interact. energy: -0.043
local terms energy: -157.700850
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -47.311
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: 2, replica: 2
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -526.936117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.936117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.870258 (E_RNA)
where:
Base-Base interactions energy: -376.454
where: short stacking energy: -146.081
Base-Backbone interact. energy: -0.003
local terms energy: -152.280109
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -20.508
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -49.114
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -515.276683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.276683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.018191 (E_RNA)
where:
Base-Base interactions energy: -369.202
where: short stacking energy: -140.776
Base-Backbone interact. energy: -0.291
local terms energy: -146.524587
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -46.222
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -494.958974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.958974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.221479 (E_RNA)
where:
Base-Base interactions energy: -362.445
where: short stacking energy: -135.075
Base-Backbone interact. energy: -0.290
local terms energy: -132.486633
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -27.699
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -45.864
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: 5, replica: 6
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -431.937545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.937545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.035717 (E_RNA)
where:
Base-Base interactions energy: -313.274
where: short stacking energy: -110.811
Base-Backbone interact. energy: 0.054
local terms energy: -120.815264
where:
bonds (distance) C4'-P energy: -18.350
bonds (distance) P-C4' energy: -25.767
flat angles C4'-P-C4' energy: -24.058
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -31.686
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.221429
Total energy: -399.735056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.735056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.252747 (E_RNA)
where:
Base-Base interactions energy: -290.285
where: short stacking energy: -98.149
Base-Backbone interact. energy: -0.319
local terms energy: -112.733901
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -18.772
flat angles C4'-P-C4' energy: -26.824
flat angles P-C4'-P energy: -14.082
tors. eta vs tors. theta energy: -33.073
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -320.957750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.957750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.413851 (E_RNA)
where:
Base-Base interactions energy: -221.259
where: short stacking energy: -75.280
Base-Backbone interact. energy: 0.464
local terms energy: -110.618479
where:
bonds (distance) C4'-P energy: -20.859
bonds (distance) P-C4' energy: -23.376
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -21.808
Dist. restrs. and SS energy: 10.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -338.380728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.380728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.616024 (E_RNA)
where:
Base-Base interactions energy: -242.328
where: short stacking energy: -82.783
Base-Backbone interact. energy: 1.748
local terms energy: -104.036061
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -25.383
flat angles P-C4'-P energy: -3.154
tors. eta vs tors. theta energy: -22.534
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -537.781691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.781691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.023019 (E_RNA)
where:
Base-Base interactions energy: -384.310
where: short stacking energy: -147.111
Base-Backbone interact. energy: -0.002
local terms energy: -155.978779
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -47.131
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -530.465772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.465772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.730794 (E_RNA)
where:
Base-Base interactions energy: -375.109
where: short stacking energy: -146.172
Base-Backbone interact. energy: -0.001
local terms energy: -155.620952
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -48.027
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: 426
Temperature: 1.028571
Total energy: -494.750410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.672925 (E_RNA)
where:
Base-Base interactions energy: -356.111
where: short stacking energy: -133.678
Base-Backbone interact. energy: -0.002
local terms energy: -139.559783
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -23.631
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -42.827
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -503.708320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.708320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.299357 (E_RNA)
where:
Base-Base interactions energy: -366.012
where: short stacking energy: -138.043
Base-Backbone interact. energy: -0.001
local terms energy: -139.722304
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -24.811
flat angles P-C4'-P energy: -16.715
tors. eta vs tors. theta energy: -47.394
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 426
Temperature: 1.157143
Total energy: -446.789987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.789987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.258605 (E_RNA)
where:
Base-Base interactions energy: -325.408
where: short stacking energy: -117.024
Base-Backbone interact. energy: 0.428
local terms energy: -125.278987
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -23.845
flat angles C4'-P-C4' energy: -28.474
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -34.058
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -395.755601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.755601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.876148 (E_RNA)
where:
Base-Base interactions energy: -291.609
where: short stacking energy: -103.571
Base-Backbone interact. energy: -0.132
local terms energy: -110.135679
where:
bonds (distance) C4'-P energy: -18.884
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -22.763
flat angles P-C4'-P energy: -13.369
tors. eta vs tors. theta energy: -26.358
Dist. restrs. and SS energy: 6.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -348.639309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.639309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.573838 (E_RNA)
where:
Base-Base interactions energy: -244.625
where: short stacking energy: -89.060
Base-Backbone interact. energy: 0.384
local terms energy: -113.332417
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -31.325
flat angles C4'-P-C4' energy: -20.656
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -22.324
Dist. restrs. and SS energy: 8.935 (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: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -313.103952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.103952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.995913 (E_RNA)
where:
Base-Base interactions energy: -234.124
where: short stacking energy: -77.477
Base-Backbone interact. energy: 3.265
local terms energy: -92.137002
where:
bonds (distance) C4'-P energy: -14.373
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -18.186
flat angles P-C4'-P energy: -15.862
tors. eta vs tors. theta energy: -19.070
Dist. restrs. and SS energy: 9.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -538.804442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.804442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.153767 (E_RNA)
where:
Base-Base interactions energy: -381.863
where: short stacking energy: -145.589
Base-Backbone interact. energy: -0.000
local terms energy: -159.287983
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -48.147
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -537.674647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.674647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.844128 (E_RNA)
where:
Base-Base interactions energy: -384.018
where: short stacking energy: -149.342
Base-Backbone interact. energy: -0.000
local terms energy: -153.825965
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -501.440759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.440759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.719867 (E_RNA)
where:
Base-Base interactions energy: -355.982
where: short stacking energy: -136.858
Base-Backbone interact. energy: -0.577
local terms energy: -145.160911
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -21.287
flat angles C4'-P-C4' energy: -28.922
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -45.572
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: 4, replica: 4
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -493.418592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.418592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.859597 (E_RNA)
where:
Base-Base interactions energy: -360.165
where: short stacking energy: -137.338
Base-Backbone interact. energy: -0.001
local terms energy: -134.020414
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -24.852
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -44.368
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -457.544061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.544061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.590056 (E_RNA)
where:
Base-Base interactions energy: -343.100
where: short stacking energy: -122.286
Base-Backbone interact. energy: 2.399
local terms energy: -118.889328
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -17.194
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -16.571
tors. eta vs tors. theta energy: -34.829
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: 6, replica: 3
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -366.181146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.181146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.511074 (E_RNA)
where:
Base-Base interactions energy: -267.764
where: short stacking energy: -97.268
Base-Backbone interact. energy: 1.017
local terms energy: -103.764749
where:
bonds (distance) C4'-P energy: -26.481
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -16.048
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -21.389
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -388.368088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.368088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.235814 (E_RNA)
where:
Base-Base interactions energy: -273.437
where: short stacking energy: -90.004
Base-Backbone interact. energy: -0.150
local terms energy: -119.648347
where:
bonds (distance) C4'-P energy: -25.857
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -28.406
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: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -285.810081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.810081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.810177 (E_RNA)
where:
Base-Base interactions energy: -208.284
where: short stacking energy: -75.221
Base-Backbone interact. energy: 0.163
local terms energy: -91.688661
where:
bonds (distance) C4'-P energy: -15.261
bonds (distance) P-C4' energy: -12.691
flat angles C4'-P-C4' energy: -30.539
flat angles P-C4'-P energy: -13.116
tors. eta vs tors. theta energy: -20.082
Dist. restrs. and SS energy: 14.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -534.386197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.386197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.761524 (E_RNA)
where:
Base-Base interactions energy: -374.991
where: short stacking energy: -142.777
Base-Backbone interact. energy: -0.001
local terms energy: -161.818609
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -35.591
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -46.538
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -528.381115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.381115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.095547 (E_RNA)
where:
Base-Base interactions energy: -374.719
where: short stacking energy: -139.315
Base-Backbone interact. energy: -0.004
local terms energy: -154.372774
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -47.911
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: 3, replica: 7
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -500.748751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.748751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.013302 (E_RNA)
where:
Base-Base interactions energy: -359.194
where: short stacking energy: -136.798
Base-Backbone interact. energy: -0.000
local terms energy: -141.819413
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -25.088
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -18.599
tors. eta vs tors. theta energy: -45.198
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -497.988959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.988959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.338284 (E_RNA)
where:
Base-Base interactions energy: -360.420
where: short stacking energy: -137.031
Base-Backbone interact. energy: -0.001
local terms energy: -137.916780
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -19.499
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -14.786
tors. eta vs tors. theta energy: -46.997
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -440.655302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.655302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.135605 (E_RNA)
where:
Base-Base interactions energy: -328.833
where: short stacking energy: -122.113
Base-Backbone interact. energy: -2.291
local terms energy: -110.011145
where:
bonds (distance) C4'-P energy: -14.742
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -26.857
flat angles P-C4'-P energy: -14.087
tors. eta vs tors. theta energy: -35.252
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -336.024750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.024750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.859639 (E_RNA)
where:
Base-Base interactions energy: -240.847
where: short stacking energy: -82.533
Base-Backbone interact. energy: 6.285
local terms energy: -104.297205
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -21.930
flat angles C4'-P-C4' energy: -19.115
flat angles P-C4'-P energy: -14.631
tors. eta vs tors. theta energy: -22.616
Dist. restrs. and SS energy: 2.835 (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: 428
Temperature: 1.285714
Total energy: -383.907675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.907675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.453578 (E_RNA)
where:
Base-Base interactions energy: -267.767
where: short stacking energy: -94.890
Base-Backbone interact. energy: -0.445
local terms energy: -118.241703
where:
bonds (distance) C4'-P energy: -25.450
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -24.046
flat angles P-C4'-P energy: -12.947
tors. eta vs tors. theta energy: -28.795
Dist. restrs. and SS energy: 2.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -298.489693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.489693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.924550 (E_RNA)
where:
Base-Base interactions energy: -210.969
where: short stacking energy: -66.797
Base-Backbone interact. energy: -2.579
local terms energy: -92.376457
where:
bonds (distance) C4'-P energy: -22.901
bonds (distance) P-C4' energy: -20.611
flat angles C4'-P-C4' energy: -15.565
flat angles P-C4'-P energy: -7.632
tors. eta vs tors. theta energy: -25.668
Dist. restrs. and SS energy: 7.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -533.761411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.761411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.382485 (E_RNA)
where:
Base-Base interactions energy: -380.861
where: short stacking energy: -147.377
Base-Backbone interact. energy: -0.000
local terms energy: -153.521417
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -47.736
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: 2, replica: 5
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -522.696408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.696408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.918299 (E_RNA)
where:
Base-Base interactions energy: -385.606
where: short stacking energy: -146.000
Base-Backbone interact. energy: -0.018
local terms energy: -137.294509
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -21.930
flat angles C4'-P-C4' energy: -22.837
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -46.282
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -501.842632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.842632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.876120 (E_RNA)
where:
Base-Base interactions energy: -366.816
where: short stacking energy: -144.878
Base-Backbone interact. energy: -0.001
local terms energy: -135.059171
where:
bonds (distance) C4'-P energy: -18.612
bonds (distance) P-C4' energy: -18.937
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -46.419
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: 6
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -461.441793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.441793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.023854 (E_RNA)
where:
Base-Base interactions energy: -335.558
where: short stacking energy: -123.893
Base-Backbone interact. energy: 8.229
local terms energy: -135.695204
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -27.641
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -36.768
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -508.132756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.132756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.253149 (E_RNA)
where:
Base-Base interactions energy: -375.755
where: short stacking energy: -143.663
Base-Backbone interact. energy: -0.002
local terms energy: -132.496786
where:
bonds (distance) C4'-P energy: -27.595
bonds (distance) P-C4' energy: -8.035
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -45.945
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: 8
=====================================
Write number: 429
Temperature: 1.221429
Total energy: -385.150799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.150799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.541928 (E_RNA)
where:
Base-Base interactions energy: -278.815
where: short stacking energy: -91.976
Base-Backbone interact. energy: 0.566
local terms energy: -113.387617
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -22.347
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -29.178
Dist. restrs. and SS energy: 5.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -324.047147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.047147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.048839 (E_RNA)
where:
Base-Base interactions energy: -245.013
where: short stacking energy: -84.999
Base-Backbone interact. energy: -0.620
local terms energy: -87.416195
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -11.487
flat angles P-C4'-P energy: -9.113
tors. eta vs tors. theta energy: -20.865
Dist. restrs. and SS energy: 9.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -314.842304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.842304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.403128 (E_RNA)
where:
Base-Base interactions energy: -215.396
where: short stacking energy: -87.537
Base-Backbone interact. energy: -0.020
local terms energy: -111.987952
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -22.388
flat angles P-C4'-P energy: -14.505
tors. eta vs tors. theta energy: -24.341
Dist. restrs. and SS energy: 12.561 (S_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: 430
Temperature: 0.900000
Total energy: -531.751557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.751557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.015028 (E_RNA)
where:
Base-Base interactions energy: -382.501
where: short stacking energy: -142.137
Base-Backbone interact. energy: -0.003
local terms energy: -149.510366
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -25.330
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -48.646
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: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -523.819224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.819224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.963306 (E_RNA)
where:
Base-Base interactions energy: -374.894
where: short stacking energy: -142.717
Base-Backbone interact. energy: -0.001
local terms energy: -149.068303
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -29.557
flat angles C4'-P-C4' energy: -24.985
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -49.032
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 430
Temperature: 1.028571
Total energy: -508.120237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.120237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.434352 (E_RNA)
where:
Base-Base interactions energy: -372.506
where: short stacking energy: -138.206
Base-Backbone interact. energy: -0.001
local terms energy: -135.927168
where:
bonds (distance) C4'-P energy: -21.534
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -45.637
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -441.792131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.792131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.644296 (E_RNA)
where:
Base-Base interactions energy: -324.373
where: short stacking energy: -122.366
Base-Backbone interact. energy: -0.326
local terms energy: -127.945248
where:
bonds (distance) C4'-P energy: -16.525
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -34.105
Dist. restrs. and SS energy: 10.852 (S_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: 430
Temperature: 1.157143
Total energy: -505.913941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.913941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.687165 (E_RNA)
where:
Base-Base interactions energy: -359.717
where: short stacking energy: -131.869
Base-Backbone interact. energy: -0.001
local terms energy: -146.969344
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -43.678
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: 6, replica: 8
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -385.858750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.858750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.172359 (E_RNA)
where:
Base-Base interactions energy: -278.408
where: short stacking energy: -93.486
Base-Backbone interact. energy: -0.861
local terms energy: -109.980199
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -20.561
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -25.446
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -342.854302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.854302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.357729 (E_RNA)
where:
Base-Base interactions energy: -249.898
where: short stacking energy: -88.098
Base-Backbone interact. energy: -0.867
local terms energy: -103.592960
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -19.137
flat angles C4'-P-C4' energy: -24.326
flat angles P-C4'-P energy: -15.663
tors. eta vs tors. theta energy: -24.263
Dist. restrs. and SS energy: 11.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -283.421186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.421186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.198478 (E_RNA)
where:
Base-Base interactions energy: -212.674
where: short stacking energy: -77.606
Base-Backbone interact. energy: -0.178
local terms energy: -79.346612
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -14.158
flat angles C4'-P-C4' energy: -9.346
flat angles P-C4'-P energy: -11.303
tors. eta vs tors. theta energy: -17.729
Dist. restrs. and SS energy: 8.777 (S_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: 431
Temperature: 0.900000
Total energy: -533.034250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.034250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.621813 (E_RNA)
where:
Base-Base interactions energy: -382.163
where: short stacking energy: -149.101
Base-Backbone interact. energy: -0.011
local terms energy: -151.448129
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -32.381
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -49.343
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -530.642324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.642324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.883422 (E_RNA)
where:
Base-Base interactions energy: -377.790
where: short stacking energy: -144.838
Base-Backbone interact. energy: -0.004
local terms energy: -153.089127
where:
bonds (distance) C4'-P energy: -23.203
bonds (distance) P-C4' energy: -31.515
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -47.239
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: 3, replica: 7
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -506.834693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.834693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.425348 (E_RNA)
where:
Base-Base interactions energy: -360.271
where: short stacking energy: -133.112
Base-Backbone interact. energy: -0.000
local terms energy: -147.154228
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -26.979
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.092857
Total energy: -510.427232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.427232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.003690 (E_RNA)
where:
Base-Base interactions energy: -366.684
where: short stacking energy: -142.313
Base-Backbone interact. energy: -0.001
local terms energy: -144.318795
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -46.299
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.157143
Total energy: -440.094704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.094704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.821680 (E_RNA)
where:
Base-Base interactions energy: -327.533
where: short stacking energy: -118.387
Base-Backbone interact. energy: -0.344
local terms energy: -112.944792
where:
bonds (distance) C4'-P energy: -17.744
bonds (distance) P-C4' energy: -16.454
flat angles C4'-P-C4' energy: -26.112
flat angles P-C4'-P energy: -16.744
tors. eta vs tors. theta energy: -35.891
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 431
Temperature: 1.221429
Total energy: -397.626044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.626044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.749446 (E_RNA)
where:
Base-Base interactions energy: -285.531
where: short stacking energy: -98.940
Base-Backbone interact. energy: -1.152
local terms energy: -115.686446
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -22.923
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -28.003
Dist. restrs. and SS energy: 4.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -328.663485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.663485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.921607 (E_RNA)
where:
Base-Base interactions energy: -240.108
where: short stacking energy: -85.989
Base-Backbone interact. energy: 0.353
local terms energy: -99.166109
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -23.857
flat angles C4'-P-C4' energy: -16.399
flat angles P-C4'-P energy: -12.659
tors. eta vs tors. theta energy: -20.971
Dist. restrs. and SS energy: 10.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -283.235437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.235437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.516996 (E_RNA)
where:
Base-Base interactions energy: -211.532
where: short stacking energy: -76.360
Base-Backbone interact. energy: -0.930
local terms energy: -81.054452
where:
bonds (distance) C4'-P energy: -21.042
bonds (distance) P-C4' energy: -7.183
flat angles C4'-P-C4' energy: -23.447
flat angles P-C4'-P energy: -13.090
tors. eta vs tors. theta energy: -16.292
Dist. restrs. and SS energy: 10.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -538.491933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.491933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.605383 (E_RNA)
where:
Base-Base interactions energy: -383.132
where: short stacking energy: -144.371
Base-Backbone interact. energy: -0.001
local terms energy: -155.472567
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -25.275
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -48.064
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: 5
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -532.541340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.541340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.949038 (E_RNA)
where:
Base-Base interactions energy: -381.080
where: short stacking energy: -147.633
Base-Backbone interact. energy: -0.003
local terms energy: -151.865828
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -32.241
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -49.002
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.028571
Total energy: -522.598290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.986836 (E_RNA)
where:
Base-Base interactions energy: -374.888
where: short stacking energy: -139.936
Base-Backbone interact. energy: -0.157
local terms energy: -147.942416
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -23.356
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -46.962
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -501.030658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.030658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.332048 (E_RNA)
where:
Base-Base interactions energy: -362.638
where: short stacking energy: -142.757
Base-Backbone interact. energy: -0.291
local terms energy: -138.402711
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -23.441
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -18.858
tors. eta vs tors. theta energy: -43.069
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: 6
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -443.553109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.553109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.453885 (E_RNA)
where:
Base-Base interactions energy: -330.320
where: short stacking energy: -110.857
Base-Backbone interact. energy: 0.538
local terms energy: -115.671791
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -22.842
flat angles C4'-P-C4' energy: -23.859
flat angles P-C4'-P energy: -14.674
tors. eta vs tors. theta energy: -31.496
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -395.961340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.961340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.590927 (E_RNA)
where:
Base-Base interactions energy: -285.501
where: short stacking energy: -93.084
Base-Backbone interact. energy: -0.639
local terms energy: -114.487374
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -17.841
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -30.882
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -331.280316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.280316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.002836 (E_RNA)
where:
Base-Base interactions energy: -253.082
where: short stacking energy: -82.659
Base-Backbone interact. energy: -0.083
local terms energy: -87.838365
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -11.143
flat angles C4'-P-C4' energy: -19.695
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: -23.742
Dist. restrs. and SS energy: 9.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -282.933204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.933204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.167136 (E_RNA)
where:
Base-Base interactions energy: -204.609
where: short stacking energy: -74.185
Base-Backbone interact. energy: 0.039
local terms energy: -92.597448
where:
bonds (distance) C4'-P energy: -9.774
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -20.052
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -26.179
Dist. restrs. and SS energy: 14.234 (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: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -538.914596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.914596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.295027 (E_RNA)
where:
Base-Base interactions energy: -385.043
where: short stacking energy: -142.490
Base-Backbone interact. energy: -0.001
local terms energy: -154.251412
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -526.857851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.857851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.209400 (E_RNA)
where:
Base-Base interactions energy: -378.039
where: short stacking energy: -144.194
Base-Backbone interact. energy: -0.001
local terms energy: -149.169346
where:
bonds (distance) C4'-P energy: -19.755
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -516.876464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.876464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.108143 (E_RNA)
where:
Base-Base interactions energy: -365.123
where: short stacking energy: -137.243
Base-Backbone interact. energy: -0.010
local terms energy: -151.974858
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -27.175
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -48.143
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: 7
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -488.874858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.874858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.514305 (E_RNA)
where:
Base-Base interactions energy: -354.317
where: short stacking energy: -133.190
Base-Backbone interact. energy: -0.002
local terms energy: -135.194534
where:
bonds (distance) C4'-P energy: -19.825
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -462.576558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.576558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.161964 (E_RNA)
where:
Base-Base interactions energy: -342.623
where: short stacking energy: -121.559
Base-Backbone interact. energy: -0.487
local terms energy: -121.051953
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -22.648
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -17.015
tors. eta vs tors. theta energy: -34.082
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -388.586660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.586660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.486378 (E_RNA)
where:
Base-Base interactions energy: -282.309
where: short stacking energy: -105.256
Base-Backbone interact. energy: 0.271
local terms energy: -108.900707
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -24.163
flat angles C4'-P-C4' energy: -17.993
flat angles P-C4'-P energy: -15.073
tors. eta vs tors. theta energy: -30.960
Dist. restrs. and SS energy: 1.900 (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: 433
Temperature: 1.285714
Total energy: -326.148585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.148585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.945112 (E_RNA)
where:
Base-Base interactions energy: -229.312
where: short stacking energy: -76.052
Base-Backbone interact. energy: 0.814
local terms energy: -110.446880
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -24.215
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -23.536
Dist. restrs. and SS energy: 12.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -320.920971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.920971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.372947 (E_RNA)
where:
Base-Base interactions energy: -233.100
where: short stacking energy: -79.651
Base-Backbone interact. energy: 0.010
local terms energy: -96.282884
where:
bonds (distance) C4'-P energy: -15.566
bonds (distance) P-C4' energy: -21.879
flat angles C4'-P-C4' energy: -19.058
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -23.471
Dist. restrs. and SS energy: 8.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -531.311228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.311228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.638690 (E_RNA)
where:
Base-Base interactions energy: -373.414
where: short stacking energy: -146.500
Base-Backbone interact. energy: -0.000
local terms energy: -158.224883
where:
bonds (distance) C4'-P energy: -29.057
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -47.546
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -531.177520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.177520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.407213 (E_RNA)
where:
Base-Base interactions energy: -381.033
where: short stacking energy: -144.928
Base-Backbone interact. energy: -0.001
local terms energy: -150.372879
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -24.373
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -512.457007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.457007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.676780 (E_RNA)
where:
Base-Base interactions energy: -375.434
where: short stacking energy: -138.724
Base-Backbone interact. energy: -0.014
local terms energy: -137.228159
where:
bonds (distance) C4'-P energy: -22.573
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -25.396
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -43.588
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: 4, replica: 5
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -513.911215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.911215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.244127 (E_RNA)
where:
Base-Base interactions energy: -368.817
where: short stacking energy: -147.444
Base-Backbone interact. energy: -0.000
local terms energy: -145.427043
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -20.813
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -44.201
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: 434
Temperature: 1.157143
Total energy: -378.106768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.106768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.209492 (E_RNA)
where:
Base-Base interactions energy: -270.069
where: short stacking energy: -88.419
Base-Backbone interact. energy: 0.776
local terms energy: -113.795619
where:
bonds (distance) C4'-P energy: -13.109
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -22.655
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -29.849
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -439.859549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.859549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.333363 (E_RNA)
where:
Base-Base interactions energy: -314.422
where: short stacking energy: -106.957
Base-Backbone interact. energy: 1.001
local terms energy: -130.912590
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -33.925
Dist. restrs. and SS energy: 4.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -318.464993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.296967 (E_RNA)
where:
Base-Base interactions energy: -223.085
where: short stacking energy: -82.455
Base-Backbone interact. energy: 0.965
local terms energy: -102.176077
where:
bonds (distance) C4'-P energy: -18.745
bonds (distance) P-C4' energy: -22.997
flat angles C4'-P-C4' energy: -26.078
flat angles P-C4'-P energy: -14.249
tors. eta vs tors. theta energy: -20.108
Dist. restrs. and SS energy: 5.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -346.555737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.555737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.533947 (E_RNA)
where:
Base-Base interactions energy: -249.081
where: short stacking energy: -92.170
Base-Backbone interact. energy: 0.366
local terms energy: -106.819344
where:
bonds (distance) C4'-P energy: -25.036
bonds (distance) P-C4' energy: -24.382
flat angles C4'-P-C4' energy: -19.539
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -23.876
Dist. restrs. and SS energy: 8.978 (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: 2
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -526.547090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.547090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.972265 (E_RNA)
where:
Base-Base interactions energy: -382.645
where: short stacking energy: -144.349
Base-Backbone interact. energy: -0.001
local terms energy: -144.326433
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -27.549
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -45.931
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: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -530.154233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.154233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.529384 (E_RNA)
where:
Base-Base interactions energy: -370.682
where: short stacking energy: -141.149
Base-Backbone interact. energy: -0.125
local terms energy: -159.721952
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -30.078
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -48.402
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -512.564980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.564980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.761291 (E_RNA)
where:
Base-Base interactions energy: -374.649
where: short stacking energy: -145.879
Base-Backbone interact. energy: -0.000
local terms energy: -138.112030
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -17.328
flat angles C4'-P-C4' energy: -25.445
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -44.635
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: 5
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -517.900620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.900620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.370373 (E_RNA)
where:
Base-Base interactions energy: -377.251
where: short stacking energy: -146.402
Base-Backbone interact. energy: -0.001
local terms energy: -141.118079
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -21.118
flat angles C4'-P-C4' energy: -25.343
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -48.293
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 435
Temperature: 1.157143
Total energy: -380.136287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.136287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.712391 (E_RNA)
where:
Base-Base interactions energy: -283.396
where: short stacking energy: -93.273
Base-Backbone interact. energy: -0.060
local terms energy: -101.256114
where:
bonds (distance) C4'-P energy: -15.747
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -23.708
flat angles P-C4'-P energy: -8.014
tors. eta vs tors. theta energy: -29.297
Dist. restrs. and SS energy: 4.576 (S_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: -414.896450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.896450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.812196 (E_RNA)
where:
Base-Base interactions energy: -309.357
where: short stacking energy: -114.285
Base-Backbone interact. energy: -1.561
local terms energy: -107.894215
where:
bonds (distance) C4'-P energy: -15.260
bonds (distance) P-C4' energy: -14.843
flat angles C4'-P-C4' energy: -26.037
flat angles P-C4'-P energy: -15.292
tors. eta vs tors. theta energy: -36.462
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -338.003703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.003703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.928547 (E_RNA)
where:
Base-Base interactions energy: -246.600
where: short stacking energy: -78.318
Base-Backbone interact. energy: 0.162
local terms energy: -95.490411
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -8.254
tors. eta vs tors. theta energy: -14.837
Dist. restrs. and SS energy: 3.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -330.490015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.490015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.424946 (E_RNA)
where:
Base-Base interactions energy: -238.958
where: short stacking energy: -91.068
Base-Backbone interact. energy: -1.073
local terms energy: -104.393843
where:
bonds (distance) C4'-P energy: -20.973
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -21.977
flat angles P-C4'-P energy: -12.966
tors. eta vs tors. theta energy: -23.431
Dist. restrs. and SS energy: 13.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -533.299401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.299401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.085516 (E_RNA)
where:
Base-Base interactions energy: -385.130
where: short stacking energy: -146.582
Base-Backbone interact. energy: -0.002
local terms energy: -148.954041
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -513.697789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.697789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.367811 (E_RNA)
where:
Base-Base interactions energy: -382.192
where: short stacking energy: -139.736
Base-Backbone interact. energy: -0.002
local terms energy: -132.238766
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -17.561
flat angles C4'-P-C4' energy: -26.524
flat angles P-C4'-P energy: -17.338
tors. eta vs tors. theta energy: -46.345
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -506.194406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.194406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.921649 (E_RNA)
where:
Base-Base interactions energy: -360.049
where: short stacking energy: -139.069
Base-Backbone interact. energy: -0.001
local terms energy: -146.871779
where:
bonds (distance) C4'-P energy: -23.919
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -490.902308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.902308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.547486 (E_RNA)
where:
Base-Base interactions energy: -350.313
where: short stacking energy: -137.392
Base-Backbone interact. energy: -0.004
local terms energy: -141.229920
where:
bonds (distance) C4'-P energy: -24.234
bonds (distance) P-C4' energy: -17.570
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -47.209
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: 5, replica: 6
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -437.849259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.849259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.616969 (E_RNA)
where:
Base-Base interactions energy: -320.902
where: short stacking energy: -117.043
Base-Backbone interact. energy: 0.988
local terms energy: -122.702752
where:
bonds (distance) C4'-P energy: -22.263
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -27.727
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -32.920
Dist. restrs. and SS energy: 4.768 (S_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: 436
Temperature: 1.221429
Total energy: -375.222726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.222726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.304454 (E_RNA)
where:
Base-Base interactions energy: -254.318
where: short stacking energy: -91.821
Base-Backbone interact. energy: -0.959
local terms energy: -123.213548
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -10.022
tors. eta vs tors. theta energy: -30.831
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -347.705472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.705472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.957140 (E_RNA)
where:
Base-Base interactions energy: -245.705
where: short stacking energy: -89.397
Base-Backbone interact. energy: 1.501
local terms energy: -111.752402
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -22.731
flat angles C4'-P-C4' energy: -23.137
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -24.246
Dist. restrs. and SS energy: 8.252 (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: 1
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -322.781658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.781658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.726600 (E_RNA)
where:
Base-Base interactions energy: -240.990
where: short stacking energy: -87.694
Base-Backbone interact. energy: 0.105
local terms energy: -89.841620
where:
bonds (distance) C4'-P energy: -14.551
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -23.898
flat angles P-C4'-P energy: -9.815
tors. eta vs tors. theta energy: -21.039
Dist. restrs. and SS energy: 7.945 (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: 4
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -536.523244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.523244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.879473 (E_RNA)
where:
Base-Base interactions energy: -381.442
where: short stacking energy: -145.866
Base-Backbone interact. energy: -0.001
local terms energy: -155.436844
where:
bonds (distance) C4'-P energy: -28.315
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -45.616
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: 437
Temperature: 0.964286
Total energy: -537.748140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.748140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.419140 (E_RNA)
where:
Base-Base interactions energy: -380.472
where: short stacking energy: -144.591
Base-Backbone interact. energy: -0.211
local terms energy: -157.736574
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -47.983
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: 3, replica: 2
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -504.704758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.704758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.164708 (E_RNA)
where:
Base-Base interactions energy: -363.701
where: short stacking energy: -137.899
Base-Backbone interact. energy: -0.000
local terms energy: -141.463000
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -21.300
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -489.395686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.395686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.787943 (E_RNA)
where:
Base-Base interactions energy: -355.009
where: short stacking energy: -135.724
Base-Backbone interact. energy: -0.249
local terms energy: -134.529429
where:
bonds (distance) C4'-P energy: -16.260
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -44.708
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: 6
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -441.724337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.724337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.710852 (E_RNA)
where:
Base-Base interactions energy: -325.314
where: short stacking energy: -114.524
Base-Backbone interact. energy: -0.626
local terms energy: -116.770652
where:
bonds (distance) C4'-P energy: -21.704
bonds (distance) P-C4' energy: -21.686
flat angles C4'-P-C4' energy: -22.475
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -31.270
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -402.065971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.065971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.972765 (E_RNA)
where:
Base-Base interactions energy: -288.117
where: short stacking energy: -103.084
Base-Backbone interact. energy: 0.573
local terms energy: -116.429140
where:
bonds (distance) C4'-P energy: -19.766
bonds (distance) P-C4' energy: -25.525
flat angles C4'-P-C4' energy: -24.764
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -27.889
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 437
Temperature: 1.285714
Total energy: -326.841863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.841863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.023078 (E_RNA)
where:
Base-Base interactions energy: -229.240
where: short stacking energy: -79.200
Base-Backbone interact. energy: -1.194
local terms energy: -102.589884
where:
bonds (distance) C4'-P energy: -19.348
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -15.664
flat angles P-C4'-P energy: -15.341
tors. eta vs tors. theta energy: -21.381
Dist. restrs. and SS energy: 6.181 (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: 1
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -334.133867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.133867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.750026 (E_RNA)
where:
Base-Base interactions energy: -242.247
where: short stacking energy: -82.984
Base-Backbone interact. energy: 1.043
local terms energy: -100.546891
where:
bonds (distance) C4'-P energy: -21.329
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -20.185
flat angles P-C4'-P energy: -9.718
tors. eta vs tors. theta energy: -23.571
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: 1, replica: 4
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -531.306296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.306296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.571253 (E_RNA)
where:
Base-Base interactions energy: -380.790
where: short stacking energy: -149.999
Base-Backbone interact. energy: -0.049
local terms energy: -150.731977
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -531.969541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.969541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.491546 (E_RNA)
where:
Base-Base interactions energy: -375.968
where: short stacking energy: -147.811
Base-Backbone interact. energy: -0.002
local terms energy: -156.521660
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -25.561
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -47.050
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: 3, replica: 2
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -516.775421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.775421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.195892 (E_RNA)
where:
Base-Base interactions energy: -381.456
where: short stacking energy: -151.588
Base-Backbone interact. energy: -0.041
local terms energy: -135.698697
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -15.665
tors. eta vs tors. theta energy: -47.548
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -497.544573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.544573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.135748 (E_RNA)
where:
Base-Base interactions energy: -361.241
where: short stacking energy: -133.292
Base-Backbone interact. energy: -0.001
local terms energy: -136.893020
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -23.195
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -45.567
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -442.711915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.711915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.050396 (E_RNA)
where:
Base-Base interactions energy: -333.736
where: short stacking energy: -122.649
Base-Backbone interact. energy: -0.859
local terms energy: -109.455587
where:
bonds (distance) C4'-P energy: -18.598
bonds (distance) P-C4' energy: -17.993
flat angles C4'-P-C4' energy: -22.439
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -32.927
Dist. restrs. and SS energy: 1.338 (S_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: 438
Temperature: 1.221429
Total energy: -400.442294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.442294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.764808 (E_RNA)
where:
Base-Base interactions energy: -285.693
where: short stacking energy: -100.398
Base-Backbone interact. energy: 0.879
local terms energy: -117.950545
where:
bonds (distance) C4'-P energy: -18.150
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -22.751
flat angles P-C4'-P energy: -15.944
tors. eta vs tors. theta energy: -32.360
Dist. restrs. and SS energy: 2.323 (S_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: 438
Temperature: 1.285714
Total energy: -324.383747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.383747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.702776 (E_RNA)
where:
Base-Base interactions energy: -239.429
where: short stacking energy: -89.510
Base-Backbone interact. energy: 0.965
local terms energy: -95.238562
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -14.878
flat angles C4'-P-C4' energy: -22.657
flat angles P-C4'-P energy: -13.929
tors. eta vs tors. theta energy: -24.990
Dist. restrs. and SS energy: 9.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -319.048911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.048911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.236502 (E_RNA)
where:
Base-Base interactions energy: -234.346
where: short stacking energy: -82.480
Base-Backbone interact. energy: 6.084
local terms energy: -99.974144
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -23.231
flat angles C4'-P-C4' energy: -17.938
flat angles P-C4'-P energy: -14.655
tors. eta vs tors. theta energy: -23.743
Dist. restrs. and SS energy: 9.188 (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: 4
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -545.173510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.173510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.583125 (E_RNA)
where:
Base-Base interactions energy: -382.561
where: short stacking energy: -143.418
Base-Backbone interact. energy: -0.286
local terms energy: -162.736543
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -33.614
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -48.502
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -518.912312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.912312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.159814 (E_RNA)
where:
Base-Base interactions energy: -372.911
where: short stacking energy: -139.064
Base-Backbone interact. energy: -0.211
local terms energy: -146.037490
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -25.072
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.028571
Total energy: -529.547821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.547821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.634663 (E_RNA)
where:
Base-Base interactions energy: -376.107
where: short stacking energy: -148.060
Base-Backbone interact. energy: -0.001
local terms energy: -153.527117
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -46.382
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -498.405080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.405080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.968706 (E_RNA)
where:
Base-Base interactions energy: -366.751
where: short stacking energy: -134.795
Base-Backbone interact. energy: -0.002
local terms energy: -132.216169
where:
bonds (distance) C4'-P energy: -17.599
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -13.396
tors. eta vs tors. theta energy: -45.841
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -445.048117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.048117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.295693 (E_RNA)
where:
Base-Base interactions energy: -332.525
where: short stacking energy: -122.194
Base-Backbone interact. energy: -0.293
local terms energy: -114.477356
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -12.143
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -34.412
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -396.254493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.254493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.685981 (E_RNA)
where:
Base-Base interactions energy: -283.435
where: short stacking energy: -96.964
Base-Backbone interact. energy: 3.451
local terms energy: -119.702309
where:
bonds (distance) C4'-P energy: -17.362
bonds (distance) P-C4' energy: -31.071
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -26.782
Dist. restrs. and SS energy: 3.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -341.459659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.459659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.536871 (E_RNA)
where:
Base-Base interactions energy: -244.688
where: short stacking energy: -89.808
Base-Backbone interact. energy: -0.817
local terms energy: -103.031438
where:
bonds (distance) C4'-P energy: -16.926
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -19.630
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -24.707
Dist. restrs. and SS energy: 7.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -313.371669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.371669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.020971 (E_RNA)
where:
Base-Base interactions energy: -214.620
where: short stacking energy: -91.585
Base-Backbone interact. energy: 1.067
local terms energy: -113.468136
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -17.947
flat angles C4'-P-C4' energy: -23.798
flat angles P-C4'-P energy: -19.999
tors. eta vs tors. theta energy: -28.754
Dist. restrs. and SS energy: 13.649 (S_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: 440
Temperature: 0.900000
Total energy: -531.201134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.201134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.690026 (E_RNA)
where:
Base-Base interactions energy: -383.172
where: short stacking energy: -144.237
Base-Backbone interact. energy: -0.156
local terms energy: -148.361702
where:
bonds (distance) C4'-P energy: -26.117
bonds (distance) P-C4' energy: -23.124
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -24.513
tors. eta vs tors. theta energy: -46.002
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -517.457197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.457197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.740045 (E_RNA)
where:
Base-Base interactions energy: -376.346
where: short stacking energy: -141.195
Base-Backbone interact. energy: -0.280
local terms energy: -141.114581
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -27.164
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -44.914
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -524.296047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.296047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.764377 (E_RNA)
where:
Base-Base interactions energy: -368.012
where: short stacking energy: -142.541
Base-Backbone interact. energy: -0.049
local terms energy: -156.703788
where:
bonds (distance) C4'-P energy: -25.814
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -47.250
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: 4, replica: 7
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -500.723950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.723950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.989760 (E_RNA)
where:
Base-Base interactions energy: -367.869
where: short stacking energy: -135.899
Base-Backbone interact. energy: -0.003
local terms energy: -133.117928
where:
bonds (distance) C4'-P energy: -16.327
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -26.731
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -44.703
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: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -434.607828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.607828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.383716 (E_RNA)
where:
Base-Base interactions energy: -304.766
where: short stacking energy: -112.790
Base-Backbone interact. energy: -0.245
local terms energy: -132.373104
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -24.886
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -33.031
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -383.277217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.277217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.385582 (E_RNA)
where:
Base-Base interactions energy: -277.581
where: short stacking energy: -92.993
Base-Backbone interact. energy: -0.937
local terms energy: -108.232918
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -23.030
flat angles C4'-P-C4' energy: -22.926
flat angles P-C4'-P energy: -9.103
tors. eta vs tors. theta energy: -27.512
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -333.150892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.150892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.339268 (E_RNA)
where:
Base-Base interactions energy: -242.274
where: short stacking energy: -84.971
Base-Backbone interact. energy: 1.367
local terms energy: -101.431593
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -24.985
flat angles C4'-P-C4' energy: -20.588
flat angles P-C4'-P energy: -9.775
tors. eta vs tors. theta energy: -25.302
Dist. restrs. and SS energy: 9.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -324.113434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.113434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.437058 (E_RNA)
where:
Base-Base interactions energy: -240.848
where: short stacking energy: -95.886
Base-Backbone interact. energy: 1.224
local terms energy: -94.813109
where:
bonds (distance) C4'-P energy: -17.422
bonds (distance) P-C4' energy: -18.328
flat angles C4'-P-C4' energy: -21.006
flat angles P-C4'-P energy: -12.739
tors. eta vs tors. theta energy: -25.318
Dist. restrs. and SS energy: 10.324 (S_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: 441
Temperature: 0.900000
Total energy: -533.499581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.499581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.701055 (E_RNA)
where:
Base-Base interactions energy: -378.727
where: short stacking energy: -146.086
Base-Backbone interact. energy: -0.003
local terms energy: -154.971150
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -25.849
tors. eta vs tors. theta energy: -45.953
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: 5
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -531.729067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.729067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.257991 (E_RNA)
where:
Base-Base interactions energy: -378.225
where: short stacking energy: -139.388
Base-Backbone interact. energy: -0.003
local terms energy: -154.030231
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -515.750850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.750850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.985257 (E_RNA)
where:
Base-Base interactions energy: -366.192
where: short stacking energy: -136.535
Base-Backbone interact. energy: -0.216
local terms energy: -150.453387
where:
bonds (distance) C4'-P energy: -30.402
bonds (distance) P-C4' energy: -23.092
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -44.462
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -455.693879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.693879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.885895 (E_RNA)
where:
Base-Base interactions energy: -342.111
where: short stacking energy: -126.438
Base-Backbone interact. energy: -1.023
local terms energy: -115.752092
where:
bonds (distance) C4'-P energy: -23.140
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -19.568
flat angles P-C4'-P energy: -18.512
tors. eta vs tors. theta energy: -33.573
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -484.493807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.493807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.968314 (E_RNA)
where:
Base-Base interactions energy: -354.052
where: short stacking energy: -133.423
Base-Backbone interact. energy: -0.036
local terms energy: -130.880437
where:
bonds (distance) C4'-P energy: -18.276
bonds (distance) P-C4' energy: -22.937
flat angles C4'-P-C4' energy: -24.636
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 441
Temperature: 1.221429
Total energy: -314.729792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.729792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.357447 (E_RNA)
where:
Base-Base interactions energy: -219.673
where: short stacking energy: -76.332
Base-Backbone interact. energy: -0.852
local terms energy: -102.832375
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -22.439
flat angles C4'-P-C4' energy: -16.700
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -25.827
Dist. restrs. and SS energy: 8.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -408.478850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.478850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.839951 (E_RNA)
where:
Base-Base interactions energy: -308.293
where: short stacking energy: -110.765
Base-Backbone interact. energy: -0.682
local terms energy: -102.865090
where:
bonds (distance) C4'-P energy: -12.281
bonds (distance) P-C4' energy: -19.574
flat angles C4'-P-C4' energy: -22.787
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -30.364
Dist. restrs. and SS energy: 3.361 (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: 1
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -299.332045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.332045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.165607 (E_RNA)
where:
Base-Base interactions energy: -220.802
where: short stacking energy: -86.065
Base-Backbone interact. energy: 0.852
local terms energy: -93.215482
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -18.333
flat angles C4'-P-C4' energy: -20.110
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -22.898
Dist. restrs. and SS energy: 13.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -531.225519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.225519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.713547 (E_RNA)
where:
Base-Base interactions energy: -372.659
where: short stacking energy: -142.903
Base-Backbone interact. energy: -0.123
local terms energy: -158.931474
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -530.149375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.149375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.438557 (E_RNA)
where:
Base-Base interactions energy: -377.756
where: short stacking energy: -145.315
Base-Backbone interact. energy: -0.000
local terms energy: -152.682486
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -46.698
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -520.741727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.741727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.034333 (E_RNA)
where:
Base-Base interactions energy: -375.961
where: short stacking energy: -146.430
Base-Backbone interact. energy: -0.003
local terms energy: -145.070219
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -25.954
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -44.349
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -443.963093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.283559 (E_RNA)
where:
Base-Base interactions energy: -331.901
where: short stacking energy: -119.092
Base-Backbone interact. energy: -0.710
local terms energy: -113.671859
where:
bonds (distance) C4'-P energy: -16.493
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -3.322
tors. eta vs tors. theta energy: -36.428
Dist. restrs. and SS energy: 2.320 (S_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: 442
Temperature: 1.157143
Total energy: -491.829668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.507396 (E_RNA)
where:
Base-Base interactions energy: -360.284
where: short stacking energy: -128.965
Base-Backbone interact. energy: -0.001
local terms energy: -132.222769
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -19.818
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -43.672
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -314.254212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.254212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.433442 (E_RNA)
where:
Base-Base interactions energy: -225.548
where: short stacking energy: -76.621
Base-Backbone interact. energy: -0.778
local terms energy: -96.107809
where:
bonds (distance) C4'-P energy: -22.736
bonds (distance) P-C4' energy: -11.524
flat angles C4'-P-C4' energy: -18.661
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -26.120
Dist. restrs. and SS energy: 8.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -369.677577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.677577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.444698 (E_RNA)
where:
Base-Base interactions energy: -264.520
where: short stacking energy: -101.594
Base-Backbone interact. energy: 0.533
local terms energy: -114.457061
where:
bonds (distance) C4'-P energy: -14.296
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -29.031
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: 8, replica: 1
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -295.998890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.998890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.294313 (E_RNA)
where:
Base-Base interactions energy: -234.541
where: short stacking energy: -77.404
Base-Backbone interact. energy: -0.516
local terms energy: -68.237393
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -8.844
flat angles C4'-P-C4' energy: -19.003
flat angles P-C4'-P energy: -5.232
tors. eta vs tors. theta energy: -16.362
Dist. restrs. and SS energy: 7.295 (S_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: 443
Temperature: 0.900000
Total energy: -537.441992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.441992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.518142 (E_RNA)
where:
Base-Base interactions energy: -386.445
where: short stacking energy: -146.214
Base-Backbone interact. energy: -0.005
local terms energy: -151.067928
where:
bonds (distance) C4'-P energy: -20.947
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -47.733
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -532.184264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.184264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.023954 (E_RNA)
where:
Base-Base interactions energy: -382.347
where: short stacking energy: -144.386
Base-Backbone interact. energy: -0.000
local terms energy: -150.676272
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -44.994
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -517.533913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.533913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.978286 (E_RNA)
where:
Base-Base interactions energy: -362.004
where: short stacking energy: -139.438
Base-Backbone interact. energy: -0.004
local terms energy: -156.164749
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -44.565
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -504.666197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.666197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.232227 (E_RNA)
where:
Base-Base interactions energy: -357.608
where: short stacking energy: -134.041
Base-Backbone interact. energy: -0.003
local terms energy: -147.621669
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -33.310
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -18.934
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -446.525889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.525889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.517135 (E_RNA)
where:
Base-Base interactions energy: -345.396
where: short stacking energy: -124.677
Base-Backbone interact. energy: 2.854
local terms energy: -105.975143
where:
bonds (distance) C4'-P energy: -13.152
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -21.819
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -33.318
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -359.608183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.608183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.136696 (E_RNA)
where:
Base-Base interactions energy: -267.472
where: short stacking energy: -102.073
Base-Backbone interact. energy: -0.821
local terms energy: -98.843630
where:
bonds (distance) C4'-P energy: -21.374
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -19.745
flat angles P-C4'-P energy: -8.624
tors. eta vs tors. theta energy: -23.625
Dist. restrs. and SS energy: 7.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -292.681291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.681291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.647077 (E_RNA)
where:
Base-Base interactions energy: -201.757
where: short stacking energy: -76.586
Base-Backbone interact. energy: 0.238
local terms energy: -103.128216
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -23.426
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -7.899
tors. eta vs tors. theta energy: -20.704
Dist. restrs. and SS energy: 11.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -313.139926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.139926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.535459 (E_RNA)
where:
Base-Base interactions energy: -226.590
where: short stacking energy: -75.257
Base-Backbone interact. energy: 0.245
local terms energy: -98.190358
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -24.550
flat angles C4'-P-C4' energy: -18.251
flat angles P-C4'-P energy: -13.425
tors. eta vs tors. theta energy: -22.781
Dist. restrs. and SS energy: 11.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -545.893052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.893052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.007013 (E_RNA)
where:
Base-Base interactions energy: -383.202
where: short stacking energy: -146.038
Base-Backbone interact. energy: -0.002
local terms energy: -162.802989
where:
bonds (distance) C4'-P energy: -32.554
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -48.390
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -525.434168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.434168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.201145 (E_RNA)
where:
Base-Base interactions energy: -365.211
where: short stacking energy: -143.246
Base-Backbone interact. energy: -0.576
local terms energy: -160.413362
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -25.527
tors. eta vs tors. theta energy: -48.679
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: 3, replica: 7
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -502.426877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.426877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.322641 (E_RNA)
where:
Base-Base interactions energy: -361.070
where: short stacking energy: -142.147
Base-Backbone interact. energy: -0.015
local terms energy: -142.237361
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -22.524
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -46.092
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -504.826008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.826008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.023759 (E_RNA)
where:
Base-Base interactions energy: -370.652
where: short stacking energy: -139.743
Base-Backbone interact. energy: -0.005
local terms energy: -134.366785
where:
bonds (distance) C4'-P energy: -14.929
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -27.430
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -437.517187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.517187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.092942 (E_RNA)
where:
Base-Base interactions energy: -318.158
where: short stacking energy: -115.011
Base-Backbone interact. energy: -0.673
local terms energy: -121.262332
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -23.722
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -31.499
Dist. restrs. and SS energy: 2.576 (S_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: -375.092790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.092790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.744623 (E_RNA)
where:
Base-Base interactions energy: -275.789
where: short stacking energy: -91.951
Base-Backbone interact. energy: 1.429
local terms energy: -109.384099
where:
bonds (distance) C4'-P energy: -18.203
bonds (distance) P-C4' energy: -21.135
flat angles C4'-P-C4' energy: -21.186
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -29.599
Dist. restrs. and SS energy: 8.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -322.460777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.460777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.149368 (E_RNA)
where:
Base-Base interactions energy: -240.410
where: short stacking energy: -81.665
Base-Backbone interact. energy: -0.747
local terms energy: -99.992889
where:
bonds (distance) C4'-P energy: -24.548
bonds (distance) P-C4' energy: -23.935
flat angles C4'-P-C4' energy: -18.747
flat angles P-C4'-P energy: -12.203
tors. eta vs tors. theta energy: -20.561
Dist. restrs. and SS energy: 18.689 (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: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -297.200766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.200766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.852953 (E_RNA)
where:
Base-Base interactions energy: -213.358
where: short stacking energy: -80.821
Base-Backbone interact. energy: 7.650
local terms energy: -100.144616
where:
bonds (distance) C4'-P energy: -17.979
bonds (distance) P-C4' energy: -17.671
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -20.043
Dist. restrs. and SS energy: 8.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -531.264953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.264953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.480317 (E_RNA)
where:
Base-Base interactions energy: -373.619
where: short stacking energy: -138.517
Base-Backbone interact. energy: -0.002
local terms energy: -157.859656
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -532.171248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.171248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.620023 (E_RNA)
where:
Base-Base interactions energy: -377.469
where: short stacking energy: -152.132
Base-Backbone interact. energy: -0.241
local terms energy: -154.909451
where:
bonds (distance) C4'-P energy: -24.801
bonds (distance) P-C4' energy: -27.858
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -49.010
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -501.192701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.192701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.650378 (E_RNA)
where:
Base-Base interactions energy: -361.343
where: short stacking energy: -133.805
Base-Backbone interact. energy: -0.001
local terms energy: -140.306128
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -24.443
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -43.026
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -506.374745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.374745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.526953 (E_RNA)
where:
Base-Base interactions energy: -361.404
where: short stacking energy: -139.755
Base-Backbone interact. energy: -0.005
local terms energy: -145.117089
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -24.908
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -46.438
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -458.485521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.485521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.681400 (E_RNA)
where:
Base-Base interactions energy: -337.804
where: short stacking energy: -121.862
Base-Backbone interact. energy: 2.855
local terms energy: -124.732414
where:
bonds (distance) C4'-P energy: -25.097
bonds (distance) P-C4' energy: -21.713
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -15.947
tors. eta vs tors. theta energy: -34.825
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: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -365.380315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.210792 (E_RNA)
where:
Base-Base interactions energy: -282.411
where: short stacking energy: -103.712
Base-Backbone interact. energy: -0.284
local terms energy: -95.598530
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -23.953
flat angles C4'-P-C4' energy: -18.416
flat angles P-C4'-P energy: -8.496
tors. eta vs tors. theta energy: -27.695
Dist. restrs. and SS energy: 10.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -354.022925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.022925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.125258 (E_RNA)
where:
Base-Base interactions energy: -254.003
where: short stacking energy: -90.576
Base-Backbone interact. energy: 2.442
local terms energy: -105.564185
where:
bonds (distance) C4'-P energy: -16.315
bonds (distance) P-C4' energy: -22.999
flat angles C4'-P-C4' energy: -21.271
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -25.569
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -345.267436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.267436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.324713 (E_RNA)
where:
Base-Base interactions energy: -255.730
where: short stacking energy: -98.601
Base-Backbone interact. energy: 3.015
local terms energy: -100.610033
where:
bonds (distance) C4'-P energy: -22.387
bonds (distance) P-C4' energy: -18.600
flat angles C4'-P-C4' energy: -17.650
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -24.620
Dist. restrs. and SS energy: 8.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -541.555077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.555077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.962088 (E_RNA)
where:
Base-Base interactions energy: -382.070
where: short stacking energy: -145.758
Base-Backbone interact. energy: -0.004
local terms energy: -159.888769
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -29.273
flat angles P-C4'-P energy: -26.905
tors. eta vs tors. theta energy: -46.400
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -531.852162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.852162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.310717 (E_RNA)
where:
Base-Base interactions energy: -381.186
where: short stacking energy: -143.036
Base-Backbone interact. energy: 1.341
local terms energy: -152.466186
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -47.746
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -511.862358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.862358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.232221 (E_RNA)
where:
Base-Base interactions energy: -370.458
where: short stacking energy: -141.280
Base-Backbone interact. energy: -0.011
local terms energy: -141.763254
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -23.649
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -48.802
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 446
Temperature: 1.092857
Total energy: -496.653931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.653931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.761043 (E_RNA)
where:
Base-Base interactions energy: -358.800
where: short stacking energy: -132.709
Base-Backbone interact. energy: -0.004
local terms energy: -137.956927
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -27.414
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -42.090
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -457.093957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.093957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.916532 (E_RNA)
where:
Base-Base interactions energy: -331.084
where: short stacking energy: -123.753
Base-Backbone interact. energy: 2.907
local terms energy: -129.739168
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -27.304
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -35.159
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 446
Temperature: 1.221429
Total energy: -388.866965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.866965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.424744 (E_RNA)
where:
Base-Base interactions energy: -284.653
where: short stacking energy: -98.281
Base-Backbone interact. energy: -0.042
local terms energy: -113.885301
where:
bonds (distance) C4'-P energy: -17.758
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -23.042
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -28.895
Dist. restrs. and SS energy: 3.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.155 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -322.315948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.315948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.191137 (E_RNA)
where:
Base-Base interactions energy: -238.149
where: short stacking energy: -80.287
Base-Backbone interact. energy: 0.466
local terms energy: -92.507901
where:
bonds (distance) C4'-P energy: -14.308
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -10.941
tors. eta vs tors. theta energy: -23.220
Dist. restrs. and SS energy: 7.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -318.528777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.528777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.787346 (E_RNA)
where:
Base-Base interactions energy: -235.772
where: short stacking energy: -81.850
Base-Backbone interact. energy: -0.439
local terms energy: -88.576833
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -17.312
flat angles C4'-P-C4' energy: -11.873
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -18.107
Dist. restrs. and SS energy: 6.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -550.067518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.067518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.488647 (E_RNA)
where:
Base-Base interactions energy: -389.508
where: short stacking energy: -148.538
Base-Backbone interact. energy: -0.020
local terms energy: -160.960551
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -28.362
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -48.296
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: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -520.451777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.451777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.829477 (E_RNA)
where:
Base-Base interactions energy: -372.204
where: short stacking energy: -139.811
Base-Backbone interact. energy: -0.280
local terms energy: -148.345301
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -21.700
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 447
Temperature: 1.028571
Total energy: -509.197473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.197473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.338248 (E_RNA)
where:
Base-Base interactions energy: -368.143
where: short stacking energy: -139.692
Base-Backbone interact. energy: -0.019
local terms energy: -141.176574
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -25.523
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -45.414
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -497.706414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.475256 (E_RNA)
where:
Base-Base interactions energy: -351.643
where: short stacking energy: -134.196
Base-Backbone interact. energy: -0.000
local terms energy: -146.832326
where:
bonds (distance) C4'-P energy: -21.931
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -44.580
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -438.880289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.880289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.951818 (E_RNA)
where:
Base-Base interactions energy: -317.880
where: short stacking energy: -118.960
Base-Backbone interact. energy: -0.583
local terms energy: -124.489406
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -26.229
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -32.829
Dist. restrs. and SS energy: 4.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -377.099504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.099504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.583064 (E_RNA)
where:
Base-Base interactions energy: -287.147
where: short stacking energy: -100.968
Base-Backbone interact. energy: -0.291
local terms energy: -100.692928
where:
bonds (distance) C4'-P energy: -9.218
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -19.934
flat angles P-C4'-P energy: -14.039
tors. eta vs tors. theta energy: -29.178
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.548 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -297.063839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.063839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.023922 (E_RNA)
where:
Base-Base interactions energy: -215.135
where: short stacking energy: -76.413
Base-Backbone interact. energy: 2.022
local terms energy: -96.911047
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -16.741
flat angles P-C4'-P energy: -11.184
tors. eta vs tors. theta energy: -23.442
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: 8, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -307.681264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.681264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.101475 (E_RNA)
where:
Base-Base interactions energy: -217.404
where: short stacking energy: -74.841
Base-Backbone interact. energy: 2.393
local terms energy: -103.090248
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -16.929
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -21.167
Dist. restrs. and SS energy: 10.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -543.084096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.084096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.146172 (E_RNA)
where:
Base-Base interactions energy: -382.985
where: short stacking energy: -143.895
Base-Backbone interact. energy: -0.001
local terms energy: -160.160665
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -48.561
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: 4
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -524.071842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.071842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.763413 (E_RNA)
where:
Base-Base interactions energy: -383.070
where: short stacking energy: -142.449
Base-Backbone interact. energy: -0.008
local terms energy: -141.684503
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -45.330
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: 3, replica: 2
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -508.677010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.677010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.287821 (E_RNA)
where:
Base-Base interactions energy: -359.835
where: short stacking energy: -131.639
Base-Backbone interact. energy: -0.001
local terms energy: -149.451644
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -474.611378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.611378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.269271 (E_RNA)
where:
Base-Base interactions energy: -346.532
where: short stacking energy: -123.616
Base-Backbone interact. energy: -0.001
local terms energy: -128.735893
where:
bonds (distance) C4'-P energy: -20.500
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -40.214
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 448
Temperature: 1.157143
Total energy: -400.364550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.364550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.409537 (E_RNA)
where:
Base-Base interactions energy: -290.651
where: short stacking energy: -112.099
Base-Backbone interact. energy: 0.508
local terms energy: -117.133910
where:
bonds (distance) C4'-P energy: -20.126
bonds (distance) P-C4' energy: -27.559
flat angles C4'-P-C4' energy: -21.093
flat angles P-C4'-P energy: -19.100
tors. eta vs tors. theta energy: -29.255
Dist. restrs. and SS energy: 3.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.867 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -433.563113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.563113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.599709 (E_RNA)
where:
Base-Base interactions energy: -312.558
where: short stacking energy: -108.029
Base-Backbone interact. energy: -0.257
local terms energy: -122.784746
where:
bonds (distance) C4'-P energy: -18.901
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -12.079
tors. eta vs tors. theta energy: -35.521
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -305.484285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.484285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.248015 (E_RNA)
where:
Base-Base interactions energy: -216.742
where: short stacking energy: -69.438
Base-Backbone interact. energy: -0.820
local terms energy: -94.685906
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -23.435
flat angles P-C4'-P energy: -8.350
tors. eta vs tors. theta energy: -21.224
Dist. restrs. and SS energy: 6.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -294.460212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.460212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.987767 (E_RNA)
where:
Base-Base interactions energy: -228.978
where: short stacking energy: -87.382
Base-Backbone interact. energy: 9.549
local terms energy: -87.558631
where:
bonds (distance) C4'-P energy: -15.110
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -19.323
flat angles P-C4'-P energy: -7.465
tors. eta vs tors. theta energy: -22.072
Dist. restrs. and SS energy: 12.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -534.839701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.839701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.018975 (E_RNA)
where:
Base-Base interactions energy: -375.702
where: short stacking energy: -145.158
Base-Backbone interact. energy: -0.001
local terms energy: -159.316373
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -48.279
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: 4
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -529.865045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.865045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.328576 (E_RNA)
where:
Base-Base interactions energy: -375.066
where: short stacking energy: -144.255
Base-Backbone interact. energy: -0.043
local terms energy: -155.220388
where:
bonds (distance) C4'-P energy: -28.679
bonds (distance) P-C4' energy: -23.252
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -47.789
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: 3, replica: 2
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -506.423155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.423155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.854640 (E_RNA)
where:
Base-Base interactions energy: -365.769
where: short stacking energy: -135.629
Base-Backbone interact. energy: -0.142
local terms energy: -140.943436
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -488.946526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.946526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.847904 (E_RNA)
where:
Base-Base interactions energy: -353.921
where: short stacking energy: -132.406
Base-Backbone interact. energy: -0.007
local terms energy: -135.920400
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -17.067
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -41.145
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: 5, replica: 8
=====================================
Write number: 449
Temperature: 1.157143
Total energy: -425.767076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.767076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.599738 (E_RNA)
where:
Base-Base interactions energy: -311.051
where: short stacking energy: -105.748
Base-Backbone interact. energy: -0.032
local terms energy: -117.573740
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -20.653
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -30.974
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -428.157240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.157240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.522234 (E_RNA)
where:
Base-Base interactions energy: -308.216
where: short stacking energy: -106.458
Base-Backbone interact. energy: -0.683
local terms energy: -120.622771
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -21.838
flat angles C4'-P-C4' energy: -20.387
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -31.845
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: 1
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -297.881532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.881532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.603684 (E_RNA)
where:
Base-Base interactions energy: -215.244
where: short stacking energy: -77.932
Base-Backbone interact. energy: -1.109
local terms energy: -93.249836
where:
bonds (distance) C4'-P energy: -17.512
bonds (distance) P-C4' energy: -24.348
flat angles C4'-P-C4' energy: -19.794
flat angles P-C4'-P energy: -7.908
tors. eta vs tors. theta energy: -23.688
Dist. restrs. and SS energy: 11.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -304.613557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.613557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.049601 (E_RNA)
where:
Base-Base interactions energy: -226.459
where: short stacking energy: -74.611
Base-Backbone interact. energy: 0.752
local terms energy: -94.342622
where:
bonds (distance) C4'-P energy: -20.255
bonds (distance) P-C4' energy: -20.218
flat angles C4'-P-C4' energy: -15.777
flat angles P-C4'-P energy: -12.568
tors. eta vs tors. theta energy: -25.525
Dist. restrs. and SS energy: 15.436 (S_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: 450
Temperature: 0.900000
Total energy: -543.615034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.615034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.807018 (E_RNA)
where:
Base-Base interactions energy: -386.028
where: short stacking energy: -147.623
Base-Backbone interact. energy: -0.001
local terms energy: -157.778188
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -48.738
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -526.145037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.145037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.418405 (E_RNA)
where:
Base-Base interactions energy: -371.800
where: short stacking energy: -138.149
Base-Backbone interact. energy: -0.003
local terms energy: -154.615802
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -515.534181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.534181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.724667 (E_RNA)
where:
Base-Base interactions energy: -370.755
where: short stacking energy: -134.734
Base-Backbone interact. energy: -0.058
local terms energy: -144.911576
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -47.581
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -474.098238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.098238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.984353 (E_RNA)
where:
Base-Base interactions energy: -342.071
where: short stacking energy: -129.523
Base-Backbone interact. energy: -0.004
local terms energy: -132.909065
where:
bonds (distance) C4'-P energy: -20.442
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -40.015
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -444.112619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.112619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.408328 (E_RNA)
where:
Base-Base interactions energy: -332.300
where: short stacking energy: -120.683
Base-Backbone interact. energy: 0.621
local terms energy: -118.729212
where:
bonds (distance) C4'-P energy: -17.726
bonds (distance) P-C4' energy: -18.418
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -21.112
tors. eta vs tors. theta energy: -35.196
Dist. restrs. and SS energy: 6.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 450
Temperature: 1.221429
Total energy: -414.292489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.292489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.854855 (E_RNA)
where:
Base-Base interactions energy: -301.759
where: short stacking energy: -104.367
Base-Backbone interact. energy: 0.990
local terms energy: -117.053514
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -22.535
flat angles C4'-P-C4' energy: -26.213
flat angles P-C4'-P energy: -16.662
tors. eta vs tors. theta energy: -34.074
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.285714
Total energy: -314.453764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.453764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.980083 (E_RNA)
where:
Base-Base interactions energy: -233.437
where: short stacking energy: -82.726
Base-Backbone interact. energy: -0.130
local terms energy: -99.412872
where:
bonds (distance) C4'-P energy: -22.968
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -16.980
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -23.574
Dist. restrs. and SS energy: 18.526 (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: 1
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -280.787098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.787098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.142035 (E_RNA)
where:
Base-Base interactions energy: -201.092
where: short stacking energy: -67.335
Base-Backbone interact. energy: 4.553
local terms energy: -98.602466
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -19.043
flat angles C4'-P-C4' energy: -16.155
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -18.768
Dist. restrs. and SS energy: 14.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -542.176769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.176769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.487675 (E_RNA)
where:
Base-Base interactions energy: -391.434
where: short stacking energy: -148.277
Base-Backbone interact. energy: -0.003
local terms energy: -151.051089
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -48.476
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -533.420711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.420711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.122252 (E_RNA)
where:
Base-Base interactions energy: -381.867
where: short stacking energy: -149.391
Base-Backbone interact. energy: -0.038
local terms energy: -152.216948
where:
bonds (distance) C4'-P energy: -22.460
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -47.889
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: 3, replica: 4
=====================================
Write number: 451
Temperature: 1.028571
Total energy: -523.204669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.204669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.696496 (E_RNA)
where:
Base-Base interactions energy: -368.521
where: short stacking energy: -144.816
Base-Backbone interact. energy: -0.008
local terms energy: -155.167426
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -48.613
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -492.722405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.722405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.131377 (E_RNA)
where:
Base-Base interactions energy: -354.189
where: short stacking energy: -131.273
Base-Backbone interact. energy: -0.006
local terms energy: -138.936078
where:
bonds (distance) C4'-P energy: -21.203
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -14.358
tors. eta vs tors. theta energy: -44.645
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -435.864038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.864038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.192472 (E_RNA)
where:
Base-Base interactions energy: -317.867
where: short stacking energy: -108.226
Base-Backbone interact. energy: 0.397
local terms energy: -120.722881
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -22.951
flat angles P-C4'-P energy: -16.646
tors. eta vs tors. theta energy: -35.158
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -419.531972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.531972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.198278 (E_RNA)
where:
Base-Base interactions energy: -288.428
where: short stacking energy: -100.421
Base-Backbone interact. energy: -0.001
local terms energy: -134.973329
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -29.969
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -30.535
Dist. restrs. and SS energy: 3.666 (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: 3
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -338.315816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.315816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.972067 (E_RNA)
where:
Base-Base interactions energy: -246.550
where: short stacking energy: -82.188
Base-Backbone interact. energy: 0.508
local terms energy: -103.929659
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -18.049
flat angles C4'-P-C4' energy: -17.273
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -28.901
Dist. restrs. and SS energy: 11.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -255.086244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.086244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.688860 (E_RNA)
where:
Base-Base interactions energy: -177.908
where: short stacking energy: -69.934
Base-Backbone interact. energy: -0.013
local terms energy: -93.767790
where:
bonds (distance) C4'-P energy: -22.196
bonds (distance) P-C4' energy: -20.015
flat angles C4'-P-C4' energy: -22.454
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -13.622
Dist. restrs. and SS energy: 16.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -525.918204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.918204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.194104 (E_RNA)
where:
Base-Base interactions energy: -379.473
where: short stacking energy: -147.648
Base-Backbone interact. energy: -0.001
local terms energy: -146.720568
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -45.378
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: 5
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -533.961393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.961393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.363557 (E_RNA)
where:
Base-Base interactions energy: -386.181
where: short stacking energy: -149.485
Base-Backbone interact. energy: -0.001
local terms energy: -148.181555
where:
bonds (distance) C4'-P energy: -25.884
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -47.664
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: 7
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -497.919854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.919854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.730172 (E_RNA)
where:
Base-Base interactions energy: -360.036
where: short stacking energy: -136.710
Base-Backbone interact. energy: -0.001
local terms energy: -138.693106
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -43.632
Dist. restrs. and SS energy: 0.810 (S_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: 452
Temperature: 1.092857
Total energy: -501.224258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.224258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.678926 (E_RNA)
where:
Base-Base interactions energy: -364.411
where: short stacking energy: -135.759
Base-Backbone interact. energy: -0.003
local terms energy: -137.264618
where:
bonds (distance) C4'-P energy: -25.128
bonds (distance) P-C4' energy: -19.601
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -46.423
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: 5, replica: 8
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -419.600414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.600414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.536436 (E_RNA)
where:
Base-Base interactions energy: -309.472
where: short stacking energy: -105.702
Base-Backbone interact. energy: -0.153
local terms energy: -111.910684
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -18.588
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -28.907
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -428.881184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.881184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.621545 (E_RNA)
where:
Base-Base interactions energy: -318.447
where: short stacking energy: -114.302
Base-Backbone interact. energy: 1.679
local terms energy: -118.852970
where:
bonds (distance) C4'-P energy: -17.060
bonds (distance) P-C4' energy: -18.197
flat angles C4'-P-C4' energy: -25.716
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -36.144
Dist. restrs. and SS energy: 6.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -333.710983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.710983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.636426 (E_RNA)
where:
Base-Base interactions energy: -234.879
where: short stacking energy: -85.600
Base-Backbone interact. energy: 2.779
local terms energy: -111.537362
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -24.124
flat angles P-C4'-P energy: -14.933
tors. eta vs tors. theta energy: -27.468
Dist. restrs. and SS energy: 9.925 (S_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: 452
Temperature: 1.350000
Total energy: -256.777904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.777904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.708834 (E_RNA)
where:
Base-Base interactions energy: -188.271
where: short stacking energy: -66.083
Base-Backbone interact. energy: 4.339
local terms energy: -92.776246
where:
bonds (distance) C4'-P energy: -23.218
bonds (distance) P-C4' energy: -15.777
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -14.589
Dist. restrs. and SS energy: 19.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -524.509110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.509110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.648224 (E_RNA)
where:
Base-Base interactions energy: -376.368
where: short stacking energy: -145.680
Base-Backbone interact. energy: -0.001
local terms energy: -148.279298
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -28.826
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -45.055
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -540.392936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.392936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.686997 (E_RNA)
where:
Base-Base interactions energy: -384.705
where: short stacking energy: -144.541
Base-Backbone interact. energy: -0.239
local terms energy: -155.742453
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -47.372
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: 7
=====================================
Write number: 453
Temperature: 1.028571
Total energy: -507.501843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.501843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.868469 (E_RNA)
where:
Base-Base interactions energy: -370.857
where: short stacking energy: -133.930
Base-Backbone interact. energy: -0.001
local terms energy: -137.009735
where:
bonds (distance) C4'-P energy: -20.664
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -24.574
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -43.788
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -520.983370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.983370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.082924 (E_RNA)
where:
Base-Base interactions energy: -379.303
where: short stacking energy: -145.102
Base-Backbone interact. energy: -0.002
local terms energy: -141.778233
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -18.627
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -422.090723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.090723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.708802 (E_RNA)
where:
Base-Base interactions energy: -304.398
where: short stacking energy: -117.989
Base-Backbone interact. energy: 0.953
local terms energy: -122.263705
where:
bonds (distance) C4'-P energy: -23.486
bonds (distance) P-C4' energy: -28.114
flat angles C4'-P-C4' energy: -21.217
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -29.280
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: 6, replica: 6
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -433.552944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.552944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.294018 (E_RNA)
where:
Base-Base interactions energy: -307.431
where: short stacking energy: -117.414
Base-Backbone interact. energy: 0.781
local terms energy: -131.644909
where:
bonds (distance) C4'-P energy: -24.241
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -25.147
flat angles P-C4'-P energy: -17.654
tors. eta vs tors. theta energy: -35.986
Dist. restrs. and SS energy: 4.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -335.932313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.932313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.067774 (E_RNA)
where:
Base-Base interactions energy: -244.216
where: short stacking energy: -95.792
Base-Backbone interact. energy: -1.413
local terms energy: -98.438836
where:
bonds (distance) C4'-P energy: -16.257
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -11.102
tors. eta vs tors. theta energy: -24.447
Dist. restrs. and SS energy: 8.135 (S_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: -268.896240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.896240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.643849 (E_RNA)
where:
Base-Base interactions energy: -189.409
where: short stacking energy: -65.119
Base-Backbone interact. energy: -0.674
local terms energy: -90.561340
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -13.175
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -17.192
Dist. restrs. and SS energy: 11.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -537.220015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.220015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.322597 (E_RNA)
where:
Base-Base interactions energy: -388.298
where: short stacking energy: -150.026
Base-Backbone interact. energy: -0.002
local terms energy: -149.022771
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -47.791
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -526.027855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.027855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.255105 (E_RNA)
where:
Base-Base interactions energy: -375.586
where: short stacking energy: -145.999
Base-Backbone interact. energy: -0.044
local terms energy: -150.625705
where:
bonds (distance) C4'-P energy: -23.579
bonds (distance) P-C4' energy: -28.910
flat angles C4'-P-C4' energy: -28.090
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -48.515
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -503.466820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.466820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.745470 (E_RNA)
where:
Base-Base interactions energy: -367.363
where: short stacking energy: -138.953
Base-Backbone interact. energy: -0.001
local terms energy: -136.381857
where:
bonds (distance) C4'-P energy: -10.257
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -45.536
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: 4, replica: 4
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -506.470703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.470703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.639269 (E_RNA)
where:
Base-Base interactions energy: -360.099
where: short stacking energy: -137.540
Base-Backbone interact. energy: -0.241
local terms energy: -146.299722
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -25.776
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -413.902655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.902655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.526037 (E_RNA)
where:
Base-Base interactions energy: -302.287
where: short stacking energy: -112.204
Base-Backbone interact. energy: 0.335
local terms energy: -117.573300
where:
bonds (distance) C4'-P energy: -14.640
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -33.965
Dist. restrs. and SS energy: 5.623 (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: 454
Temperature: 1.221429
Total energy: -411.304809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.304809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.314962 (E_RNA)
where:
Base-Base interactions energy: -298.155
where: short stacking energy: -105.545
Base-Backbone interact. energy: 0.843
local terms energy: -116.003473
where:
bonds (distance) C4'-P energy: -19.250
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -15.039
tors. eta vs tors. theta energy: -32.484
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -329.003995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.003995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.666590 (E_RNA)
where:
Base-Base interactions energy: -236.791
where: short stacking energy: -95.389
Base-Backbone interact. energy: 0.167
local terms energy: -104.042557
where:
bonds (distance) C4'-P energy: -13.777
bonds (distance) P-C4' energy: -21.155
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -14.847
tors. eta vs tors. theta energy: -28.375
Dist. restrs. and SS energy: 11.663 (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: 1
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -297.433174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.433174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.280240 (E_RNA)
where:
Base-Base interactions energy: -200.951
where: short stacking energy: -66.431
Base-Backbone interact. energy: -1.451
local terms energy: -103.878758
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -18.559
flat angles C4'-P-C4' energy: -20.558
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -21.767
Dist. restrs. and SS energy: 8.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -534.191841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.191841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.402424 (E_RNA)
where:
Base-Base interactions energy: -373.404
where: short stacking energy: -142.040
Base-Backbone interact. energy: -0.008
local terms energy: -160.991045
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -24.697
tors. eta vs tors. theta energy: -47.459
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 455
Temperature: 0.964286
Total energy: -526.689433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.689433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.149295 (E_RNA)
where:
Base-Base interactions energy: -374.100
where: short stacking energy: -137.126
Base-Backbone interact. energy: -0.241
local terms energy: -152.807494
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -45.805
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -495.808095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.808095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.081645 (E_RNA)
where:
Base-Base interactions energy: -354.668
where: short stacking energy: -133.290
Base-Backbone interact. energy: -0.005
local terms energy: -141.408496
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -28.190
flat angles C4'-P-C4' energy: -20.850
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -42.960
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -509.303294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.303294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.470627 (E_RNA)
where:
Base-Base interactions energy: -362.249
where: short stacking energy: -133.545
Base-Backbone interact. energy: -0.006
local terms energy: -147.216377
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -48.425
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -410.187576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.187576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.830399 (E_RNA)
where:
Base-Base interactions energy: -288.715
where: short stacking energy: -100.765
Base-Backbone interact. energy: -0.761
local terms energy: -123.355154
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -25.867
flat angles P-C4'-P energy: -20.862
tors. eta vs tors. theta energy: -32.457
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -395.561090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.561090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.416137 (E_RNA)
where:
Base-Base interactions energy: -287.914
where: short stacking energy: -89.866
Base-Backbone interact. energy: -0.483
local terms energy: -111.019387
where:
bonds (distance) C4'-P energy: -19.818
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -20.476
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: -34.457
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -326.045039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.045039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.653204 (E_RNA)
where:
Base-Base interactions energy: -240.175
where: short stacking energy: -94.976
Base-Backbone interact. energy: -1.580
local terms energy: -95.897730
where:
bonds (distance) C4'-P energy: -14.860
bonds (distance) P-C4' energy: -20.322
flat angles C4'-P-C4' energy: -21.859
flat angles P-C4'-P energy: -16.418
tors. eta vs tors. theta energy: -22.438
Dist. restrs. and SS energy: 11.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -297.993234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.993234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.213288 (E_RNA)
where:
Base-Base interactions energy: -218.406
where: short stacking energy: -84.551
Base-Backbone interact. energy: -0.420
local terms energy: -88.387580
where:
bonds (distance) C4'-P energy: -8.594
bonds (distance) P-C4' energy: -21.149
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -14.276
tors. eta vs tors. theta energy: -25.263
Dist. restrs. and SS energy: 9.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -532.366902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.366902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.517419 (E_RNA)
where:
Base-Base interactions energy: -379.299
where: short stacking energy: -143.623
Base-Backbone interact. energy: -0.001
local terms energy: -153.218061
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -44.210
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -523.903926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.903926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.113458 (E_RNA)
where:
Base-Base interactions energy: -377.981
where: short stacking energy: -137.159
Base-Backbone interact. energy: -0.001
local terms energy: -146.131621
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -21.888
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -518.178134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.178134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.382735 (E_RNA)
where:
Base-Base interactions energy: -374.741
where: short stacking energy: -144.776
Base-Backbone interact. energy: -0.002
local terms energy: -143.639743
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -24.372
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -25.557
tors. eta vs tors. theta energy: -47.049
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: 7
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -497.108276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.108276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.450378 (E_RNA)
where:
Base-Base interactions energy: -359.440
where: short stacking energy: -129.641
Base-Backbone interact. energy: -0.006
local terms energy: -138.004521
where:
bonds (distance) C4'-P energy: -25.824
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -20.242
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -42.826
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: 8
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -404.845162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.590659 (E_RNA)
where:
Base-Base interactions energy: -292.934
where: short stacking energy: -100.237
Base-Backbone interact. energy: -0.039
local terms energy: -115.617509
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -21.436
flat angles P-C4'-P energy: -13.983
tors. eta vs tors. theta energy: -30.242
Dist. restrs. and SS energy: 3.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -392.066946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.066946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.098634 (E_RNA)
where:
Base-Base interactions energy: -283.334
where: short stacking energy: -102.150
Base-Backbone interact. energy: 0.124
local terms energy: -110.889275
where:
bonds (distance) C4'-P energy: -11.962
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -25.574
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -29.120
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -327.476919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.313696 (E_RNA)
where:
Base-Base interactions energy: -224.322
where: short stacking energy: -93.074
Base-Backbone interact. energy: -1.449
local terms energy: -110.543003
where:
bonds (distance) C4'-P energy: -18.151
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -14.488
tors. eta vs tors. theta energy: -24.660
Dist. restrs. and SS energy: 8.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -306.661518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.661518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.982379 (E_RNA)
where:
Base-Base interactions energy: -216.474
where: short stacking energy: -77.039
Base-Backbone interact. energy: -0.325
local terms energy: -99.183567
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -20.779
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -9.381
tors. eta vs tors. theta energy: -24.521
Dist. restrs. and SS energy: 9.321 (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: 5
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -531.953887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.953887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.750109 (E_RNA)
where:
Base-Base interactions energy: -381.765
where: short stacking energy: -150.983
Base-Backbone interact. energy: -0.167
local terms energy: -150.817779
where:
bonds (distance) C4'-P energy: -25.858
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -29.240
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -528.696122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.696122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.078817 (E_RNA)
where:
Base-Base interactions energy: -378.221
where: short stacking energy: -144.408
Base-Backbone interact. energy: -0.001
local terms energy: -150.856777
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -28.010
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -49.563
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -517.106824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.832304 (E_RNA)
where:
Base-Base interactions energy: -368.368
where: short stacking energy: -145.123
Base-Backbone interact. energy: -0.290
local terms energy: -149.174973
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -48.335
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: 4, replica: 7
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -480.157683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.157683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.441044 (E_RNA)
where:
Base-Base interactions energy: -346.362
where: short stacking energy: -120.886
Base-Backbone interact. energy: -0.069
local terms energy: -134.169906
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -15.306
tors. eta vs tors. theta energy: -41.624
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -408.309166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.309166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.529165 (E_RNA)
where:
Base-Base interactions energy: -295.876
where: short stacking energy: -108.903
Base-Backbone interact. energy: -0.332
local terms energy: -115.040453
where:
bonds (distance) C4'-P energy: -23.041
bonds (distance) P-C4' energy: -22.112
flat angles C4'-P-C4' energy: -22.325
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -32.759
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -404.493212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.493212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.777782 (E_RNA)
where:
Base-Base interactions energy: -295.057
where: short stacking energy: -104.375
Base-Backbone interact. energy: 5.119
local terms energy: -119.839968
where:
bonds (distance) C4'-P energy: -19.134
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -26.484
flat angles P-C4'-P energy: -19.309
tors. eta vs tors. theta energy: -34.565
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -340.587909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.587909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.867139 (E_RNA)
where:
Base-Base interactions energy: -242.938
where: short stacking energy: -85.876
Base-Backbone interact. energy: 1.259
local terms energy: -113.188453
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -20.946
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -24.717
Dist. restrs. and SS energy: 14.279 (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: 1
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -298.103762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.103762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.406484 (E_RNA)
where:
Base-Base interactions energy: -219.209
where: short stacking energy: -69.121
Base-Backbone interact. energy: 2.236
local terms energy: -88.433655
where:
bonds (distance) C4'-P energy: -18.171
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -18.015
flat angles P-C4'-P energy: -6.008
tors. eta vs tors. theta energy: -16.755
Dist. restrs. and SS energy: 7.303 (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: 458
Temperature: 0.900000
Total energy: -528.370205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.370205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.581509 (E_RNA)
where:
Base-Base interactions energy: -381.216
where: short stacking energy: -142.208
Base-Backbone interact. energy: -0.002
local terms energy: -147.364097
where:
bonds (distance) C4'-P energy: -19.915
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -522.803096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.803096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.279726 (E_RNA)
where:
Base-Base interactions energy: -374.352
where: short stacking energy: -141.131
Base-Backbone interact. energy: -0.001
local terms energy: -148.926512
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -49.054
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -489.452025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.452025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.062699 (E_RNA)
where:
Base-Base interactions energy: -363.055
where: short stacking energy: -134.075
Base-Backbone interact. energy: -0.003
local terms energy: -127.004656
where:
bonds (distance) C4'-P energy: -20.934
bonds (distance) P-C4' energy: -18.898
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -43.439
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -507.745093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.745093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.411697 (E_RNA)
where:
Base-Base interactions energy: -361.001
where: short stacking energy: -133.981
Base-Backbone interact. energy: -0.003
local terms energy: -147.912209
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -24.610
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -47.855
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -416.519636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.519636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.507626 (E_RNA)
where:
Base-Base interactions energy: -298.552
where: short stacking energy: -110.144
Base-Backbone interact. energy: -0.723
local terms energy: -120.398079
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -24.216
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -30.117
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -417.950705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.950705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.345157 (E_RNA)
where:
Base-Base interactions energy: -305.202
where: short stacking energy: -111.385
Base-Backbone interact. energy: -0.150
local terms energy: -116.993462
where:
bonds (distance) C4'-P energy: -19.394
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -24.169
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -30.267
Dist. restrs. and SS energy: 4.394 (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: 3
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -314.849953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.849953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.535648 (E_RNA)
where:
Base-Base interactions energy: -222.305
where: short stacking energy: -82.296
Base-Backbone interact. energy: 1.282
local terms energy: -100.512504
where:
bonds (distance) C4'-P energy: -21.417
bonds (distance) P-C4' energy: -17.821
flat angles C4'-P-C4' energy: -22.436
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -27.822
Dist. restrs. and SS energy: 6.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -290.766632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.766632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.741225 (E_RNA)
where:
Base-Base interactions energy: -193.623
where: short stacking energy: -72.399
Base-Backbone interact. energy: 0.620
local terms energy: -109.236383
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -22.184
flat angles P-C4'-P energy: -11.279
tors. eta vs tors. theta energy: -23.321
Dist. restrs. and SS energy: 10.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -535.048929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.048929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.361178 (E_RNA)
where:
Base-Base interactions energy: -381.363
where: short stacking energy: -145.246
Base-Backbone interact. energy: -0.000
local terms energy: -153.997370
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -30.547
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -522.497539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.497539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.197541 (E_RNA)
where:
Base-Base interactions energy: -369.661
where: short stacking energy: -136.576
Base-Backbone interact. energy: -0.290
local terms energy: -153.247194
where:
bonds (distance) C4'-P energy: -26.282
bonds (distance) P-C4' energy: -24.804
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -26.432
tors. eta vs tors. theta energy: -47.172
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: 3, replica: 7
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -496.044593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.044593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.397098 (E_RNA)
where:
Base-Base interactions energy: -360.887
where: short stacking energy: -137.523
Base-Backbone interact. energy: -0.066
local terms energy: -135.443846
where:
bonds (distance) C4'-P energy: -24.266
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -25.080
flat angles P-C4'-P energy: -15.138
tors. eta vs tors. theta energy: -42.539
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: 4
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -510.048398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.048398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.901396 (E_RNA)
where:
Base-Base interactions energy: -367.798
where: short stacking energy: -139.384
Base-Backbone interact. energy: -0.001
local terms energy: -143.204841
where:
bonds (distance) C4'-P energy: -18.523
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -27.969
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -46.818
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -412.733330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.733330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.918424 (E_RNA)
where:
Base-Base interactions energy: -295.584
where: short stacking energy: -100.757
Base-Backbone interact. energy: 1.355
local terms energy: -123.140070
where:
bonds (distance) C4'-P energy: -23.878
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -29.967
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -422.938616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.938616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.200560 (E_RNA)
where:
Base-Base interactions energy: -314.404
where: short stacking energy: -115.085
Base-Backbone interact. energy: 0.469
local terms energy: -112.265114
where:
bonds (distance) C4'-P energy: -31.179
bonds (distance) P-C4' energy: -13.230
flat angles C4'-P-C4' energy: -24.934
flat angles P-C4'-P energy: -12.776
tors. eta vs tors. theta energy: -30.146
Dist. restrs. and SS energy: 3.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -301.175789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.175789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.600807 (E_RNA)
where:
Base-Base interactions energy: -213.032
where: short stacking energy: -75.050
Base-Backbone interact. energy: 0.094
local terms energy: -99.662162
where:
bonds (distance) C4'-P energy: -20.167
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -12.615
tors. eta vs tors. theta energy: -17.648
Dist. restrs. and SS energy: 11.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -272.011668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.011668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.106359 (E_RNA)
where:
Base-Base interactions energy: -203.966
where: short stacking energy: -75.757
Base-Backbone interact. energy: -0.269
local terms energy: -87.870657
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -8.261
flat angles P-C4'-P energy: -11.126
tors. eta vs tors. theta energy: -23.844
Dist. restrs. and SS energy: 20.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -538.859890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.859890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.387796 (E_RNA)
where:
Base-Base interactions energy: -377.649
where: short stacking energy: -143.663
Base-Backbone interact. energy: -0.122
local terms energy: -161.616211
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -49.467
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: 5
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -536.267853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.267853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.512233 (E_RNA)
where:
Base-Base interactions energy: -382.651
where: short stacking energy: -151.345
Base-Backbone interact. energy: -0.000
local terms energy: -153.860414
where:
bonds (distance) C4'-P energy: -25.603
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -48.238
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -523.079603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.079603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.139821 (E_RNA)
where:
Base-Base interactions energy: -367.617
where: short stacking energy: -134.469
Base-Backbone interact. energy: -0.042
local terms energy: -155.481227
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -21.934
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -484.535149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.535149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.808447 (E_RNA)
where:
Base-Base interactions energy: -355.923
where: short stacking energy: -128.670
Base-Backbone interact. energy: -0.011
local terms energy: -128.873704
where:
bonds (distance) C4'-P energy: -23.914
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -43.006
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -436.226411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.226411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.953726 (E_RNA)
where:
Base-Base interactions energy: -323.267
where: short stacking energy: -114.646
Base-Backbone interact. energy: 1.086
local terms energy: -114.772513
where:
bonds (distance) C4'-P energy: -11.327
bonds (distance) P-C4' energy: -22.853
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: -33.005
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -377.448705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.448705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.442770 (E_RNA)
where:
Base-Base interactions energy: -269.588
where: short stacking energy: -103.257
Base-Backbone interact. energy: -0.836
local terms energy: -113.019242
where:
bonds (distance) C4'-P energy: -13.192
bonds (distance) P-C4' energy: -22.504
flat angles C4'-P-C4' energy: -22.939
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -30.738
Dist. restrs. and SS energy: 5.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -309.548455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.548455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.449645 (E_RNA)
where:
Base-Base interactions energy: -202.996
where: short stacking energy: -86.107
Base-Backbone interact. energy: 3.794
local terms energy: -120.247644
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -24.558
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -23.998
Dist. restrs. and SS energy: 9.901 (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: 460
Temperature: 1.350000
Total energy: -312.649291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.649291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.633658 (E_RNA)
where:
Base-Base interactions energy: -221.508
where: short stacking energy: -74.921
Base-Backbone interact. energy: -0.874
local terms energy: -103.373729
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -20.843
flat angles C4'-P-C4' energy: -22.559
flat angles P-C4'-P energy: -18.345
tors. eta vs tors. theta energy: -23.600
Dist. restrs. and SS energy: 12.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -535.032017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.032017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.363185 (E_RNA)
where:
Base-Base interactions energy: -385.543
where: short stacking energy: -143.808
Base-Backbone interact. energy: -0.239
local terms energy: -149.580649
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -22.554
tors. eta vs tors. theta energy: -48.480
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -524.607528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.607528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.788646 (E_RNA)
where:
Base-Base interactions energy: -383.923
where: short stacking energy: -141.465
Base-Backbone interact. energy: -0.004
local terms energy: -140.862051
where:
bonds (distance) C4'-P energy: -18.707
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -17.634
tors. eta vs tors. theta energy: -45.866
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: 461
Temperature: 1.028571
Total energy: -514.400259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.510403 (E_RNA)
where:
Base-Base interactions energy: -363.131
where: short stacking energy: -139.929
Base-Backbone interact. energy: -0.006
local terms energy: -152.373720
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -482.813857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.813857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.928258 (E_RNA)
where:
Base-Base interactions energy: -365.538
where: short stacking energy: -136.425
Base-Backbone interact. energy: -0.003
local terms energy: -117.387457
where:
bonds (distance) C4'-P energy: -7.934
bonds (distance) P-C4' energy: -20.793
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -43.031
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: 6
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -441.087853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.087853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.351677 (E_RNA)
where:
Base-Base interactions energy: -330.175
where: short stacking energy: -115.328
Base-Backbone interact. energy: 2.295
local terms energy: -114.471884
where:
bonds (distance) C4'-P energy: -15.639
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -14.746
tors. eta vs tors. theta energy: -34.660
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: 6, replica: 8
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -374.576695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.576695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.182325 (E_RNA)
where:
Base-Base interactions energy: -273.283
where: short stacking energy: -92.971
Base-Backbone interact. energy: 0.346
local terms energy: -109.245425
where:
bonds (distance) C4'-P energy: -25.404
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -15.630
flat angles P-C4'-P energy: -13.523
tors. eta vs tors. theta energy: -27.382
Dist. restrs. and SS energy: 7.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -313.054505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.392773 (E_RNA)
where:
Base-Base interactions energy: -231.377
where: short stacking energy: -84.021
Base-Backbone interact. energy: -1.262
local terms energy: -92.753705
where:
bonds (distance) C4'-P energy: -9.768
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -24.398
flat angles P-C4'-P energy: -11.838
tors. eta vs tors. theta energy: -21.399
Dist. restrs. and SS energy: 12.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -299.786955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.786955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.025201 (E_RNA)
where:
Base-Base interactions energy: -216.240
where: short stacking energy: -76.000
Base-Backbone interact. energy: -0.005
local terms energy: -98.780958
where:
bonds (distance) C4'-P energy: -16.757
bonds (distance) P-C4' energy: -23.614
flat angles C4'-P-C4' energy: -20.390
flat angles P-C4'-P energy: -14.210
tors. eta vs tors. theta energy: -23.809
Dist. restrs. and SS energy: 15.238 (S_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: 462
Temperature: 0.900000
Total energy: -527.712669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.712669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.096718 (E_RNA)
where:
Base-Base interactions energy: -375.481
where: short stacking energy: -144.152
Base-Backbone interact. energy: -0.004
local terms energy: -152.612019
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -45.859
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -521.074982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.074982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.382074 (E_RNA)
where:
Base-Base interactions energy: -377.802
where: short stacking energy: -142.815
Base-Backbone interact. energy: -0.003
local terms energy: -143.576374
where:
bonds (distance) C4'-P energy: -22.974
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -45.250
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: 7
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -502.431827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.431827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.756991 (E_RNA)
where:
Base-Base interactions energy: -368.868
where: short stacking energy: -132.018
Base-Backbone interact. energy: -0.009
local terms energy: -133.879889
where:
bonds (distance) C4'-P energy: -24.143
bonds (distance) P-C4' energy: -20.898
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -41.529
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: 462
Temperature: 1.092857
Total energy: -512.879206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.879206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.642859 (E_RNA)
where:
Base-Base interactions energy: -358.395
where: short stacking energy: -137.579
Base-Backbone interact. energy: -0.001
local terms energy: -155.245975
where:
bonds (distance) C4'-P energy: -23.103
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -454.526377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.526377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.346327 (E_RNA)
where:
Base-Base interactions energy: -336.026
where: short stacking energy: -114.191
Base-Backbone interact. energy: -0.396
local terms energy: -118.923864
where:
bonds (distance) C4'-P energy: -13.251
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -32.373
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -383.244575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.244575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.486171 (E_RNA)
where:
Base-Base interactions energy: -261.330
where: short stacking energy: -94.408
Base-Backbone interact. energy: -0.080
local terms energy: -128.075713
where:
bonds (distance) C4'-P energy: -20.115
bonds (distance) P-C4' energy: -30.149
flat angles C4'-P-C4' energy: -24.121
flat angles P-C4'-P energy: -25.391
tors. eta vs tors. theta energy: -28.299
Dist. restrs. and SS energy: 6.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -317.643584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.643584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.917087 (E_RNA)
where:
Base-Base interactions energy: -227.484
where: short stacking energy: -87.151
Base-Backbone interact. energy: 1.406
local terms energy: -102.838391
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -22.924
flat angles P-C4'-P energy: -11.894
tors. eta vs tors. theta energy: -29.701
Dist. restrs. and SS energy: 11.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -293.705805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.705805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.520150 (E_RNA)
where:
Base-Base interactions energy: -231.992
where: short stacking energy: -86.931
Base-Backbone interact. energy: 5.482
local terms energy: -78.010792
where:
bonds (distance) C4'-P energy: -15.485
bonds (distance) P-C4' energy: -14.956
flat angles C4'-P-C4' energy: -12.221
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -23.766
Dist. restrs. and SS energy: 10.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -534.690389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.690389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.923639 (E_RNA)
where:
Base-Base interactions energy: -388.207
where: short stacking energy: -149.370
Base-Backbone interact. energy: -0.165
local terms energy: -147.488064
where:
bonds (distance) C4'-P energy: -25.918
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -25.832
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -47.440
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -536.363645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.363645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.385250 (E_RNA)
where:
Base-Base interactions energy: -384.382
where: short stacking energy: -148.214
Base-Backbone interact. energy: -0.005
local terms energy: -151.998340
where:
bonds (distance) C4'-P energy: -29.688
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -46.821
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: 7
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -497.585999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.585999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.741340 (E_RNA)
where:
Base-Base interactions energy: -361.714
where: short stacking energy: -131.248
Base-Backbone interact. energy: -0.001
local terms energy: -136.026789
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -24.200
flat angles C4'-P-C4' energy: -26.280
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -41.111
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -522.456859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.456859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.930268 (E_RNA)
where:
Base-Base interactions energy: -373.357
where: short stacking energy: -146.363
Base-Backbone interact. energy: -0.001
local terms energy: -149.571845
where:
bonds (distance) C4'-P energy: -31.287
bonds (distance) P-C4' energy: -22.185
flat angles C4'-P-C4' energy: -26.417
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -436.575245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.575245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.192158 (E_RNA)
where:
Base-Base interactions energy: -315.289
where: short stacking energy: -112.908
Base-Backbone interact. energy: 1.421
local terms energy: -123.324560
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -36.250
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -408.184161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.184161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.256141 (E_RNA)
where:
Base-Base interactions energy: -310.013
where: short stacking energy: -104.031
Base-Backbone interact. energy: 0.297
local terms energy: -102.295259
where:
bonds (distance) C4'-P energy: -19.421
bonds (distance) P-C4' energy: -11.961
flat angles C4'-P-C4' energy: -26.893
flat angles P-C4'-P energy: -15.966
tors. eta vs tors. theta energy: -28.054
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -335.101112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.101112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.035074 (E_RNA)
where:
Base-Base interactions energy: -241.154
where: short stacking energy: -91.615
Base-Backbone interact. energy: -0.819
local terms energy: -102.062253
where:
bonds (distance) C4'-P energy: -19.333
bonds (distance) P-C4' energy: -14.018
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -28.279
Dist. restrs. and SS energy: 8.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -310.130614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.130614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.709560 (E_RNA)
where:
Base-Base interactions energy: -230.194
where: short stacking energy: -91.198
Base-Backbone interact. energy: -0.527
local terms energy: -93.988699
where:
bonds (distance) C4'-P energy: -17.932
bonds (distance) P-C4' energy: -16.970
flat angles C4'-P-C4' energy: -22.578
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -21.861
Dist. restrs. and SS energy: 14.579 (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: 4
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -534.249770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.249770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.461445 (E_RNA)
where:
Base-Base interactions energy: -380.745
where: short stacking energy: -146.487
Base-Backbone interact. energy: -0.001
local terms energy: -153.715952
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -46.156
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: 2
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -534.595606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.595606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.879357 (E_RNA)
where:
Base-Base interactions energy: -378.125
where: short stacking energy: -142.402
Base-Backbone interact. energy: -0.000
local terms energy: -156.754127
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -34.252
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -45.799
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -520.947421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.947421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.011752 (E_RNA)
where:
Base-Base interactions energy: -367.719
where: short stacking energy: -141.250
Base-Backbone interact. energy: -0.057
local terms energy: -153.236055
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -46.900
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -495.735479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.735479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.967843 (E_RNA)
where:
Base-Base interactions energy: -358.648
where: short stacking energy: -133.017
Base-Backbone interact. energy: -0.004
local terms energy: -137.315047
where:
bonds (distance) C4'-P energy: -19.174
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -42.059
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -406.021539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.021539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.827057 (E_RNA)
where:
Base-Base interactions energy: -294.480
where: short stacking energy: -107.188
Base-Backbone interact. energy: 4.179
local terms energy: -119.276364
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -26.910
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -403.899556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.899556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.413959 (E_RNA)
where:
Base-Base interactions energy: -306.712
where: short stacking energy: -114.278
Base-Backbone interact. energy: 0.305
local terms energy: -105.007459
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -18.535
flat angles C4'-P-C4' energy: -21.010
flat angles P-C4'-P energy: -6.326
tors. eta vs tors. theta energy: -33.736
Dist. restrs. and SS energy: 7.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -328.498994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.498994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.695547 (E_RNA)
where:
Base-Base interactions energy: -236.614
where: short stacking energy: -91.860
Base-Backbone interact. energy: -0.670
local terms energy: -103.411532
where:
bonds (distance) C4'-P energy: -14.071
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -21.989
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -24.936
Dist. restrs. and SS energy: 12.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -305.728332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.728332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.416883 (E_RNA)
where:
Base-Base interactions energy: -212.060
where: short stacking energy: -78.896
Base-Backbone interact. energy: 1.960
local terms energy: -105.316085
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -31.486
flat angles C4'-P-C4' energy: -13.792
flat angles P-C4'-P energy: -15.009
tors. eta vs tors. theta energy: -19.719
Dist. restrs. and SS energy: 9.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -536.014817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.014817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.354932 (E_RNA)
where:
Base-Base interactions energy: -382.795
where: short stacking energy: -144.396
Base-Backbone interact. energy: -0.041
local terms energy: -153.518622
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -22.547
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -48.691
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: 5
=====================================
Write number: 465
Temperature: 0.964286
Total energy: -521.675494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.675494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.482037 (E_RNA)
where:
Base-Base interactions energy: -372.621
where: short stacking energy: -143.875
Base-Backbone interact. energy: -0.002
local terms energy: -149.858925
where:
bonds (distance) C4'-P energy: -29.330
bonds (distance) P-C4' energy: -22.176
flat angles C4'-P-C4' energy: -26.303
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -48.886
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 465
Temperature: 1.028571
Total energy: -525.818770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.818770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.028417 (E_RNA)
where:
Base-Base interactions energy: -372.433
where: short stacking energy: -139.734
Base-Backbone interact. energy: -0.003
local terms energy: -153.592498
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -49.011
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: 4, replica: 7
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -492.317923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.317923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.440817 (E_RNA)
where:
Base-Base interactions energy: -362.148
where: short stacking energy: -134.156
Base-Backbone interact. energy: -0.123
local terms energy: -130.169333
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -44.350
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: 8
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -402.691335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.691335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.361705 (E_RNA)
where:
Base-Base interactions energy: -297.612
where: short stacking energy: -107.085
Base-Backbone interact. energy: -0.197
local terms energy: -108.689217
where:
bonds (distance) C4'-P energy: -15.054
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -28.576
flat angles P-C4'-P energy: -13.833
tors. eta vs tors. theta energy: -29.288
Dist. restrs. and SS energy: 3.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -414.836612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.836612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.482576 (E_RNA)
where:
Base-Base interactions energy: -306.239
where: short stacking energy: -110.650
Base-Backbone interact. energy: -0.704
local terms energy: -109.539373
where:
bonds (distance) C4'-P energy: -15.386
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -16.579
tors. eta vs tors. theta energy: -31.249
Dist. restrs. and SS energy: 1.646 (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: 3
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -335.039754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.039754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.863238 (E_RNA)
where:
Base-Base interactions energy: -243.622
where: short stacking energy: -91.694
Base-Backbone interact. energy: 4.213
local terms energy: -106.453919
where:
bonds (distance) C4'-P energy: -17.466
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -20.660
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -28.254
Dist. restrs. and SS energy: 10.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -308.437770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.437770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.824067 (E_RNA)
where:
Base-Base interactions energy: -219.570
where: short stacking energy: -63.360
Base-Backbone interact. energy: 1.826
local terms energy: -100.079350
where:
bonds (distance) C4'-P energy: -22.915
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -17.075
flat angles P-C4'-P energy: -12.470
tors. eta vs tors. theta energy: -23.632
Dist. restrs. and SS energy: 9.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -533.280494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.280494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.749490 (E_RNA)
where:
Base-Base interactions energy: -384.945
where: short stacking energy: -147.841
Base-Backbone interact. energy: -0.239
local terms energy: -148.566077
where:
bonds (distance) C4'-P energy: -20.901
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -26.500
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -47.320
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: 2, replica: 5
=====================================
Write number: 466
Temperature: 0.964286
Total energy: -529.617761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.617761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.531407 (E_RNA)
where:
Base-Base interactions energy: -370.617
where: short stacking energy: -144.858
Base-Backbone interact. energy: -0.000
local terms energy: -159.914097
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -21.927
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 466
Temperature: 1.028571
Total energy: -512.558290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.558290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.903052 (E_RNA)
where:
Base-Base interactions energy: -364.646
where: short stacking energy: -135.861
Base-Backbone interact. energy: -0.001
local terms energy: -148.256071
where:
bonds (distance) C4'-P energy: -22.809
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -492.807905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.807905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.370708 (E_RNA)
where:
Base-Base interactions energy: -351.934
where: short stacking energy: -132.375
Base-Backbone interact. energy: -0.003
local terms energy: -141.433617
where:
bonds (distance) C4'-P energy: -21.972
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -27.631
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -43.985
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: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -440.969969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.969969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.035746 (E_RNA)
where:
Base-Base interactions energy: -320.164
where: short stacking energy: -113.951
Base-Backbone interact. energy: -0.459
local terms energy: -121.412795
where:
bonds (distance) C4'-P energy: -15.638
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -24.227
flat angles P-C4'-P energy: -20.653
tors. eta vs tors. theta energy: -33.292
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: 6, replica: 8
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -381.214637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.214637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.578349 (E_RNA)
where:
Base-Base interactions energy: -283.795
where: short stacking energy: -98.414
Base-Backbone interact. energy: 0.374
local terms energy: -102.158290
where:
bonds (distance) C4'-P energy: -18.265
bonds (distance) P-C4' energy: -24.636
flat angles C4'-P-C4' energy: -18.650
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -25.775
Dist. restrs. and SS energy: 4.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 466
Temperature: 1.285714
Total energy: -311.024956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.024956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.746975 (E_RNA)
where:
Base-Base interactions energy: -233.874
where: short stacking energy: -76.532
Base-Backbone interact. energy: 3.104
local terms energy: -91.976613
where:
bonds (distance) C4'-P energy: -11.966
bonds (distance) P-C4' energy: -21.092
flat angles C4'-P-C4' energy: -23.578
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -23.855
Dist. restrs. and SS energy: 11.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -315.508787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.508787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.999053 (E_RNA)
where:
Base-Base interactions energy: -236.315
where: short stacking energy: -95.000
Base-Backbone interact. energy: -1.448
local terms energy: -90.235819
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -20.231
flat angles C4'-P-C4' energy: -16.608
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -21.038
Dist. restrs. and SS energy: 12.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -529.156872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.156872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.403420 (E_RNA)
where:
Base-Base interactions energy: -382.946
where: short stacking energy: -143.820
Base-Backbone interact. energy: -0.002
local terms energy: -146.455129
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -48.492
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 467
Temperature: 0.964286
Total energy: -531.061370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.061370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.189644 (E_RNA)
where:
Base-Base interactions energy: -378.334
where: short stacking energy: -144.131
Base-Backbone interact. energy: -0.239
local terms energy: -152.616401
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -28.180
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -46.023
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -519.444439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.444439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.861926 (E_RNA)
where:
Base-Base interactions energy: -370.926
where: short stacking energy: -145.498
Base-Backbone interact. energy: -0.001
local terms energy: -148.934610
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -26.288
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -47.264
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: 7
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -494.972855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.972855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.569075 (E_RNA)
where:
Base-Base interactions energy: -362.375
where: short stacking energy: -137.808
Base-Backbone interact. energy: -0.001
local terms energy: -133.192403
where:
bonds (distance) C4'-P energy: -20.496
bonds (distance) P-C4' energy: -20.540
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -43.214
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -433.306555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.306555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.968952 (E_RNA)
where:
Base-Base interactions energy: -311.811
where: short stacking energy: -107.155
Base-Backbone interact. energy: -1.186
local terms energy: -121.972584
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -16.823
flat angles C4'-P-C4' energy: -25.747
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -34.567
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 467
Temperature: 1.221429
Total energy: -382.281878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.281878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.783922 (E_RNA)
where:
Base-Base interactions energy: -277.599
where: short stacking energy: -98.797
Base-Backbone interact. energy: -0.565
local terms energy: -108.618971
where:
bonds (distance) C4'-P energy: -22.059
bonds (distance) P-C4' energy: -21.764
flat angles C4'-P-C4' energy: -21.420
flat angles P-C4'-P energy: -15.484
tors. eta vs tors. theta energy: -27.892
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: 7, replica: 1
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -319.645164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.645164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.468687 (E_RNA)
where:
Base-Base interactions energy: -233.302
where: short stacking energy: -89.981
Base-Backbone interact. energy: 4.243
local terms energy: -101.409874
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -15.072
flat angles C4'-P-C4' energy: -25.955
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -19.541
Dist. restrs. and SS energy: 10.824 (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: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -318.727438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.727438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.584640 (E_RNA)
where:
Base-Base interactions energy: -218.556
where: short stacking energy: -85.363
Base-Backbone interact. energy: 0.741
local terms energy: -107.769744
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -21.591
flat angles P-C4'-P energy: -10.860
tors. eta vs tors. theta energy: -27.074
Dist. restrs. and SS energy: 6.857 (S_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: 468
Temperature: 0.900000
Total energy: -535.388986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.388986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.466358 (E_RNA)
where:
Base-Base interactions energy: -383.966
where: short stacking energy: -146.900
Base-Backbone interact. energy: -0.002
local terms energy: -151.497764
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -26.742
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -48.435
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -512.633809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.633809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.837104 (E_RNA)
where:
Base-Base interactions energy: -371.501
where: short stacking energy: -144.491
Base-Backbone interact. energy: -0.002
local terms energy: -141.346261
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -20.273
tors. eta vs tors. theta energy: -45.490
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -529.701734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.701734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.907883 (E_RNA)
where:
Base-Base interactions energy: -378.115
where: short stacking energy: -142.773
Base-Backbone interact. energy: -0.002
local terms energy: -151.790721
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -23.024
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -47.643
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -491.212561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.212561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.369794 (E_RNA)
where:
Base-Base interactions energy: -358.485
where: short stacking energy: -124.129
Base-Backbone interact. energy: -0.002
local terms energy: -132.883504
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -26.086
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -42.628
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: 6
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -464.554907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.554907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.491313 (E_RNA)
where:
Base-Base interactions energy: -326.449
where: short stacking energy: -112.175
Base-Backbone interact. energy: 1.424
local terms energy: -140.466328
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -26.143
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -35.299
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -387.212666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.212666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.270765 (E_RNA)
where:
Base-Base interactions energy: -279.980
where: short stacking energy: -95.558
Base-Backbone interact. energy: 1.765
local terms energy: -114.054800
where:
bonds (distance) C4'-P energy: -22.987
bonds (distance) P-C4' energy: -24.384
flat angles C4'-P-C4' energy: -17.933
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -25.864
Dist. restrs. and SS energy: 5.058 (S_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: 468
Temperature: 1.285714
Total energy: -332.486651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.486651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.344911 (E_RNA)
where:
Base-Base interactions energy: -238.071
where: short stacking energy: -92.957
Base-Backbone interact. energy: 1.140
local terms energy: -109.413697
where:
bonds (distance) C4'-P energy: -26.067
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -21.737
flat angles P-C4'-P energy: -11.987
tors. eta vs tors. theta energy: -24.427
Dist. restrs. and SS energy: 13.858 (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: 1
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -324.044008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.044008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.911435 (E_RNA)
where:
Base-Base interactions energy: -217.185
where: short stacking energy: -77.775
Base-Backbone interact. energy: -1.197
local terms energy: -118.529429
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -11.400
tors. eta vs tors. theta energy: -25.296
Dist. restrs. and SS energy: 12.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -531.413059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.413059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.580886 (E_RNA)
where:
Base-Base interactions energy: -376.303
where: short stacking energy: -143.820
Base-Backbone interact. energy: 1.374
local terms energy: -157.740293
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -47.838
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -525.884420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.884420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.218135 (E_RNA)
where:
Base-Base interactions energy: -374.106
where: short stacking energy: -143.467
Base-Backbone interact. energy: -0.280
local terms energy: -152.684295
where:
bonds (distance) C4'-P energy: -21.464
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -520.831608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.831608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.230755 (E_RNA)
where:
Base-Base interactions energy: -367.676
where: short stacking energy: -140.901
Base-Backbone interact. energy: -0.003
local terms energy: -153.551368
where:
bonds (distance) C4'-P energy: -21.778
bonds (distance) P-C4' energy: -29.416
flat angles C4'-P-C4' energy: -29.555
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -48.996
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -482.832451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.832451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.388918 (E_RNA)
where:
Base-Base interactions energy: -348.150
where: short stacking energy: -124.063
Base-Backbone interact. energy: 0.575
local terms energy: -135.814157
where:
bonds (distance) C4'-P energy: -27.930
bonds (distance) P-C4' energy: -20.064
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -37.925
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: 7
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -490.259554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.259554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.843175 (E_RNA)
where:
Base-Base interactions energy: -360.642
where: short stacking energy: -133.544
Base-Backbone interact. energy: -0.002
local terms energy: -130.198866
where:
bonds (distance) C4'-P energy: -21.604
bonds (distance) P-C4' energy: -20.090
flat angles C4'-P-C4' energy: -25.147
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -43.370
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: 6, replica: 8
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -397.644544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.644544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.408867 (E_RNA)
where:
Base-Base interactions energy: -299.379
where: short stacking energy: -105.330
Base-Backbone interact. energy: 4.146
local terms energy: -106.289052
where:
bonds (distance) C4'-P energy: -23.929
bonds (distance) P-C4' energy: -17.266
flat angles C4'-P-C4' energy: -22.505
flat angles P-C4'-P energy: -14.152
tors. eta vs tors. theta energy: -28.437
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -324.954064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.954064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.640386 (E_RNA)
where:
Base-Base interactions energy: -232.353
where: short stacking energy: -80.840
Base-Backbone interact. energy: -1.035
local terms energy: -101.252465
where:
bonds (distance) C4'-P energy: -20.044
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -17.844
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -25.080
Dist. restrs. and SS energy: 9.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -309.097272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.097272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.532486 (E_RNA)
where:
Base-Base interactions energy: -227.700
where: short stacking energy: -87.818
Base-Backbone interact. energy: 2.059
local terms energy: -91.891694
where:
bonds (distance) C4'-P energy: -15.551
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -16.639
flat angles P-C4'-P energy: -14.728
tors. eta vs tors. theta energy: -23.197
Dist. restrs. and SS energy: 8.435 (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: 4
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -541.165447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.165447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.311462 (E_RNA)
where:
Base-Base interactions energy: -384.287
where: short stacking energy: -147.326
Base-Backbone interact. energy: -0.003
local terms energy: -157.129789
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -27.247
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -520.731731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.731731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.535344 (E_RNA)
where:
Base-Base interactions energy: -367.774
where: short stacking energy: -141.920
Base-Backbone interact. energy: -0.001
local terms energy: -153.759740
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -45.548
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -519.451896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.451896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.870637 (E_RNA)
where:
Base-Base interactions energy: -369.762
where: short stacking energy: -142.920
Base-Backbone interact. energy: -0.000
local terms energy: -150.108368
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -20.751
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -47.564
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -459.417192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.417192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.497664 (E_RNA)
where:
Base-Base interactions energy: -332.849
where: short stacking energy: -122.773
Base-Backbone interact. energy: 1.666
local terms energy: -129.314226
where:
bonds (distance) C4'-P energy: -14.435
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -38.173
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -480.115714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.115714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.766784 (E_RNA)
where:
Base-Base interactions energy: -345.892
where: short stacking energy: -130.423
Base-Backbone interact. energy: -0.131
local terms energy: -134.744342
where:
bonds (distance) C4'-P energy: -22.813
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -25.534
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -44.659
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.221429
Total energy: -413.328931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.328931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.294120 (E_RNA)
where:
Base-Base interactions energy: -302.797
where: short stacking energy: -110.253
Base-Backbone interact. energy: 3.076
local terms energy: -115.573121
where:
bonds (distance) C4'-P energy: -17.741
bonds (distance) P-C4' energy: -19.123
flat angles C4'-P-C4' energy: -27.962
flat angles P-C4'-P energy: -18.570
tors. eta vs tors. theta energy: -32.177
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -331.211281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.211281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.393183 (E_RNA)
where:
Base-Base interactions energy: -243.250
where: short stacking energy: -86.079
Base-Backbone interact. energy: -0.845
local terms energy: -95.298059
where:
bonds (distance) C4'-P energy: -17.358
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -16.130
flat angles P-C4'-P energy: -7.992
tors. eta vs tors. theta energy: -24.537
Dist. restrs. and SS energy: 8.182 (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: 1
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -287.006783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.006783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.378860 (E_RNA)
where:
Base-Base interactions energy: -212.820
where: short stacking energy: -74.215
Base-Backbone interact. energy: -0.416
local terms energy: -88.142761
where:
bonds (distance) C4'-P energy: -13.851
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -16.393
flat angles P-C4'-P energy: -15.841
tors. eta vs tors. theta energy: -18.206
Dist. restrs. and SS energy: 14.372 (S_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: 471
Temperature: 0.900000
Total energy: -530.409324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.409324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.140605 (E_RNA)
where:
Base-Base interactions energy: -383.111
where: short stacking energy: -147.869
Base-Backbone interact. energy: -0.043
local terms energy: -147.986947
where:
bonds (distance) C4'-P energy: -23.335
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -48.475
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: 2, replica: 5
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -538.804470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.804470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.172243 (E_RNA)
where:
Base-Base interactions energy: -386.872
where: short stacking energy: -151.600
Base-Backbone interact. energy: -0.001
local terms energy: -152.298291
where:
bonds (distance) C4'-P energy: -28.896
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -517.532863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.532863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.707265 (E_RNA)
where:
Base-Base interactions energy: -377.834
where: short stacking energy: -146.943
Base-Backbone interact. energy: -0.032
local terms energy: -139.841348
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -18.581
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -494.772190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.772190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.914575 (E_RNA)
where:
Base-Base interactions energy: -360.461
where: short stacking energy: -138.290
Base-Backbone interact. energy: -0.003
local terms energy: -134.451103
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -22.746
flat angles C4'-P-C4' energy: -24.299
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -42.651
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 471
Temperature: 1.157143
Total energy: -466.134821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.134821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.951278 (E_RNA)
where:
Base-Base interactions energy: -332.675
where: short stacking energy: -119.218
Base-Backbone interact. energy: -0.551
local terms energy: -133.725550
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -35.274
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: 6, replica: 8
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -399.798693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.798693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.220760 (E_RNA)
where:
Base-Base interactions energy: -292.784
where: short stacking energy: -105.973
Base-Backbone interact. energy: -1.154
local terms energy: -109.282645
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -20.059
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -29.027
Dist. restrs. and SS energy: 3.422 (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: 3
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -326.381955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.381955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.328412 (E_RNA)
where:
Base-Base interactions energy: -249.865
where: short stacking energy: -87.143
Base-Backbone interact. energy: -0.279
local terms energy: -89.184343
where:
bonds (distance) C4'-P energy: -15.301
bonds (distance) P-C4' energy: -20.987
flat angles C4'-P-C4' energy: -15.675
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -24.455
Dist. restrs. and SS energy: 12.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -295.343408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.343408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.402186 (E_RNA)
where:
Base-Base interactions energy: -201.836
where: short stacking energy: -69.392
Base-Backbone interact. energy: 1.542
local terms energy: -105.107860
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -21.722
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -19.712
Dist. restrs. and SS energy: 10.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -543.106361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.106361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.639539 (E_RNA)
where:
Base-Base interactions energy: -383.922
where: short stacking energy: -143.729
Base-Backbone interact. energy: -0.001
local terms energy: -159.716370
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -25.107
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -524.814497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.814497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.413314 (E_RNA)
where:
Base-Base interactions energy: -380.200
where: short stacking energy: -143.776
Base-Backbone interact. energy: -0.006
local terms energy: -145.207300
where:
bonds (distance) C4'-P energy: -22.805
bonds (distance) P-C4' energy: -26.183
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -20.256
tors. eta vs tors. theta energy: -48.082
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: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -523.412233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.412233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.663812 (E_RNA)
where:
Base-Base interactions energy: -366.966
where: short stacking energy: -138.041
Base-Backbone interact. energy: -0.019
local terms energy: -157.678655
where:
bonds (distance) C4'-P energy: -24.304
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -46.942
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -491.290862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.701016 (E_RNA)
where:
Base-Base interactions energy: -358.317
where: short stacking energy: -131.418
Base-Backbone interact. energy: -0.003
local terms energy: -133.380215
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -25.924
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -44.005
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: 6
=====================================
Write number: 472
Temperature: 1.157143
Total energy: -450.632569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.632569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.555030 (E_RNA)
where:
Base-Base interactions energy: -326.767
where: short stacking energy: -118.198
Base-Backbone interact. energy: 1.220
local terms energy: -127.008056
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -28.091
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -34.366
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: 6, replica: 8
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -408.505422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.505422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.642549 (E_RNA)
where:
Base-Base interactions energy: -289.545
where: short stacking energy: -106.636
Base-Backbone interact. energy: -0.182
local terms energy: -120.916149
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -23.481
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -14.500
tors. eta vs tors. theta energy: -32.059
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 472
Temperature: 1.285714
Total energy: -298.907054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.907054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.348163 (E_RNA)
where:
Base-Base interactions energy: -216.265
where: short stacking energy: -75.450
Base-Backbone interact. energy: -0.126
local terms energy: -90.956959
where:
bonds (distance) C4'-P energy: -19.305
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -22.989
flat angles P-C4'-P energy: -6.977
tors. eta vs tors. theta energy: -20.762
Dist. restrs. and SS energy: 8.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -296.553628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.553628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.066094 (E_RNA)
where:
Base-Base interactions energy: -226.261
where: short stacking energy: -81.670
Base-Backbone interact. energy: 3.149
local terms energy: -91.953553
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -18.475
flat angles P-C4'-P energy: -6.467
tors. eta vs tors. theta energy: -22.225
Dist. restrs. and SS energy: 18.512 (S_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: 473
Temperature: 0.900000
Total energy: -533.604164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.604164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.064612 (E_RNA)
where:
Base-Base interactions energy: -373.101
where: short stacking energy: -144.324
Base-Backbone interact. energy: -0.123
local terms energy: -160.840499
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -49.664
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -526.112775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.112775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.791043 (E_RNA)
where:
Base-Base interactions energy: -373.182
where: short stacking energy: -142.547
Base-Backbone interact. energy: -0.004
local terms energy: -153.956050
where:
bonds (distance) C4'-P energy: -23.761
bonds (distance) P-C4' energy: -28.747
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.678 (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: 473
Temperature: 1.028571
Total energy: -523.892057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.892057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.159140 (E_RNA)
where:
Base-Base interactions energy: -376.659
where: short stacking energy: -141.606
Base-Backbone interact. energy: -0.013
local terms energy: -147.486613
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -48.173
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: 473
Temperature: 1.092857
Total energy: -491.168236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.168236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.891010 (E_RNA)
where:
Base-Base interactions energy: -356.138
where: short stacking energy: -135.517
Base-Backbone interact. energy: -0.117
local terms energy: -135.636439
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -25.075
flat angles C4'-P-C4' energy: -22.641
flat angles P-C4'-P energy: -17.644
tors. eta vs tors. theta energy: -44.562
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -442.950440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.950440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.085269 (E_RNA)
where:
Base-Base interactions energy: -327.334
where: short stacking energy: -119.904
Base-Backbone interact. energy: -0.683
local terms energy: -116.068735
where:
bonds (distance) C4'-P energy: -17.591
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -31.018
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -416.129688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.129688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.087592 (E_RNA)
where:
Base-Base interactions energy: -310.193
where: short stacking energy: -107.934
Base-Backbone interact. energy: 1.610
local terms energy: -112.503944
where:
bonds (distance) C4'-P energy: -16.673
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -12.099
tors. eta vs tors. theta energy: -30.770
Dist. restrs. and SS energy: 4.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -255.669817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.669817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.625483 (E_RNA)
where:
Base-Base interactions energy: -180.602
where: short stacking energy: -58.559
Base-Backbone interact. energy: -0.462
local terms energy: -84.561400
where:
bonds (distance) C4'-P energy: -18.038
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -24.295
flat angles P-C4'-P energy: -8.197
tors. eta vs tors. theta energy: -11.409
Dist. restrs. and SS energy: 9.956 (S_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: 473
Temperature: 1.350000
Total energy: -273.727336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.727336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.588373 (E_RNA)
where:
Base-Base interactions energy: -210.760
where: short stacking energy: -79.944
Base-Backbone interact. energy: -0.548
local terms energy: -84.280038
where:
bonds (distance) C4'-P energy: -17.986
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -14.224
flat angles P-C4'-P energy: -10.967
tors. eta vs tors. theta energy: -14.390
Dist. restrs. and SS energy: 21.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -536.758011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.758011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.006684 (E_RNA)
where:
Base-Base interactions energy: -385.386
where: short stacking energy: -150.246
Base-Backbone interact. energy: -0.317
local terms energy: -153.103169
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -30.090
flat angles P-C4'-P energy: -21.112
tors. eta vs tors. theta energy: -49.130
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -519.078408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.078408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.271751 (E_RNA)
where:
Base-Base interactions energy: -372.438
where: short stacking energy: -137.851
Base-Backbone interact. energy: -0.019
local terms energy: -146.814872
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -48.743
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: 474
Temperature: 1.028571
Total energy: -512.573751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.573751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.978625 (E_RNA)
where:
Base-Base interactions energy: -380.077
where: short stacking energy: -143.725
Base-Backbone interact. energy: -0.414
local terms energy: -132.487630
where:
bonds (distance) C4'-P energy: -11.672
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -505.918245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.918245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.354368 (E_RNA)
where:
Base-Base interactions energy: -363.938
where: short stacking energy: -135.553
Base-Backbone interact. energy: -0.000
local terms energy: -142.416280
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -23.080
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -44.622
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: 6
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -442.299124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.299124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.968927 (E_RNA)
where:
Base-Base interactions energy: -320.563
where: short stacking energy: -114.697
Base-Backbone interact. energy: -0.774
local terms energy: -123.631282
where:
bonds (distance) C4'-P energy: -22.188
bonds (distance) P-C4' energy: -20.180
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -32.888
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -413.284443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.284443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.609020 (E_RNA)
where:
Base-Base interactions energy: -299.303
where: short stacking energy: -103.189
Base-Backbone interact. energy: -0.838
local terms energy: -120.095848
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -22.432
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -11.813
tors. eta vs tors. theta energy: -30.906
Dist. restrs. and SS energy: 6.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -282.382717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.382717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.983042 (E_RNA)
where:
Base-Base interactions energy: -189.129
where: short stacking energy: -76.865
Base-Backbone interact. energy: 0.195
local terms energy: -101.049386
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -19.294
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -12.586
tors. eta vs tors. theta energy: -18.218
Dist. restrs. and SS energy: 7.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -297.971871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.971871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.028797 (E_RNA)
where:
Base-Base interactions energy: -218.844
where: short stacking energy: -86.156
Base-Backbone interact. energy: -1.852
local terms energy: -89.333090
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -18.279
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -13.082
tors. eta vs tors. theta energy: -24.144
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: 2
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -534.842578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.842578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.004621 (E_RNA)
where:
Base-Base interactions energy: -386.387
where: short stacking energy: -146.860
Base-Backbone interact. energy: -0.002
local terms energy: -150.203155
where:
bonds (distance) C4'-P energy: -22.482
bonds (distance) P-C4' energy: -32.305
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -17.378
tors. eta vs tors. theta energy: -49.297
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -527.284807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.284807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.958812 (E_RNA)
where:
Base-Base interactions energy: -375.781
where: short stacking energy: -144.577
Base-Backbone interact. energy: -0.004
local terms energy: -152.173141
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -47.698
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: 3, replica: 5
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -520.488992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.488992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.162256 (E_RNA)
where:
Base-Base interactions energy: -370.564
where: short stacking energy: -143.917
Base-Backbone interact. energy: -0.075
local terms energy: -150.523255
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -22.731
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -47.786
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: 6
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -468.191199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.191199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.128488 (E_RNA)
where:
Base-Base interactions energy: -334.951
where: short stacking energy: -118.306
Base-Backbone interact. energy: -0.327
local terms energy: -136.851008
where:
bonds (distance) C4'-P energy: -20.649
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -31.314
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: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -481.267015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.267015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.665640 (E_RNA)
where:
Base-Base interactions energy: -343.787
where: short stacking energy: -133.259
Base-Backbone interact. energy: -0.011
local terms energy: -137.868215
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -27.594
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -41.561
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -389.563626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.563626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.876087 (E_RNA)
where:
Base-Base interactions energy: -287.554
where: short stacking energy: -94.788
Base-Backbone interact. energy: 0.319
local terms energy: -105.641302
where:
bonds (distance) C4'-P energy: -19.069
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -20.179
flat angles P-C4'-P energy: -15.525
tors. eta vs tors. theta energy: -31.899
Dist. restrs. and SS energy: 3.312 (S_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: 475
Temperature: 1.285714
Total energy: -289.613677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.613677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.848257 (E_RNA)
where:
Base-Base interactions energy: -197.364
where: short stacking energy: -67.929
Base-Backbone interact. energy: -0.698
local terms energy: -104.786202
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -23.784
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -21.671
Dist. restrs. and SS energy: 13.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -293.016307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.016307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.743908 (E_RNA)
where:
Base-Base interactions energy: -210.447
where: short stacking energy: -79.646
Base-Backbone interact. energy: 0.259
local terms energy: -96.555637
where:
bonds (distance) C4'-P energy: -11.702
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -19.120
flat angles P-C4'-P energy: -12.269
tors. eta vs tors. theta energy: -24.317
Dist. restrs. and SS energy: 13.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -529.803086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.803086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.034408 (E_RNA)
where:
Base-Base interactions energy: -382.602
where: short stacking energy: -144.291
Base-Backbone interact. energy: -0.003
local terms energy: -148.315371
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -19.500
tors. eta vs tors. theta energy: -48.706
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -522.323210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.323210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.827762 (E_RNA)
where:
Base-Base interactions energy: -372.357
where: short stacking energy: -140.265
Base-Backbone interact. energy: -0.004
local terms energy: -150.467221
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -26.347
flat angles P-C4'-P energy: -20.805
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -514.718979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.718979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.848613 (E_RNA)
where:
Base-Base interactions energy: -374.640
where: short stacking energy: -141.360
Base-Backbone interact. energy: -0.002
local terms energy: -140.206461
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -23.557
flat angles C4'-P-C4' energy: -27.198
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -432.711124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.711124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.811558 (E_RNA)
where:
Base-Base interactions energy: -318.671
where: short stacking energy: -111.199
Base-Backbone interact. energy: -2.575
local terms energy: -113.566020
where:
bonds (distance) C4'-P energy: -19.396
bonds (distance) P-C4' energy: -17.318
flat angles C4'-P-C4' energy: -25.376
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -32.590
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -476.580531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.580531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.395512 (E_RNA)
where:
Base-Base interactions energy: -345.914
where: short stacking energy: -129.128
Base-Backbone interact. energy: -0.005
local terms energy: -131.477101
where:
bonds (distance) C4'-P energy: -22.305
bonds (distance) P-C4' energy: -18.966
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -17.906
tors. eta vs tors. theta energy: -42.931
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: 6, replica: 8
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -397.851995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.851995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.457588 (E_RNA)
where:
Base-Base interactions energy: -296.687
where: short stacking energy: -98.132
Base-Backbone interact. energy: -0.038
local terms energy: -103.731836
where:
bonds (distance) C4'-P energy: -17.219
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -15.698
flat angles P-C4'-P energy: -15.428
tors. eta vs tors. theta energy: -29.283
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -296.611741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.611741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.737324 (E_RNA)
where:
Base-Base interactions energy: -217.484
where: short stacking energy: -80.608
Base-Backbone interact. energy: -0.140
local terms energy: -96.112701
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -20.484
flat angles C4'-P-C4' energy: -20.865
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -20.457
Dist. restrs. and SS energy: 17.126 (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: 476
Temperature: 1.350000
Total energy: -271.141011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.141011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.357009 (E_RNA)
where:
Base-Base interactions energy: -198.998
where: short stacking energy: -65.994
Base-Backbone interact. energy: 3.145
local terms energy: -88.504005
where:
bonds (distance) C4'-P energy: -23.016
bonds (distance) P-C4' energy: -20.580
flat angles C4'-P-C4' energy: -18.607
flat angles P-C4'-P energy: -9.948
tors. eta vs tors. theta energy: -16.352
Dist. restrs. and SS energy: 13.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -533.074783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.074783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.463123 (E_RNA)
where:
Base-Base interactions energy: -383.396
where: short stacking energy: -141.207
Base-Backbone interact. energy: -0.013
local terms energy: -150.054327
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -26.786
flat angles C4'-P-C4' energy: -25.189
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -534.505481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.505481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.828875 (E_RNA)
where:
Base-Base interactions energy: -393.793
where: short stacking energy: -147.209
Base-Backbone interact. energy: -0.001
local terms energy: -141.035336
where:
bonds (distance) C4'-P energy: -25.155
bonds (distance) P-C4' energy: -20.065
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -46.312
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -525.187718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.187718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.429527 (E_RNA)
where:
Base-Base interactions energy: -377.043
where: short stacking energy: -142.613
Base-Backbone interact. energy: -0.037
local terms energy: -148.349487
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -28.318
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -48.917
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -491.590463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.590463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.876887 (E_RNA)
where:
Base-Base interactions energy: -350.212
where: short stacking energy: -128.923
Base-Backbone interact. energy: -0.002
local terms energy: -141.662426
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -26.141
flat angles P-C4'-P energy: -17.769
tors. eta vs tors. theta energy: -45.397
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -453.225752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.225752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.453353 (E_RNA)
where:
Base-Base interactions energy: -337.881
where: short stacking energy: -127.017
Base-Backbone interact. energy: -0.985
local terms energy: -116.587516
where:
bonds (distance) C4'-P energy: -12.536
bonds (distance) P-C4' energy: -24.364
flat angles C4'-P-C4' energy: -22.248
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -37.079
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -406.488013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.488013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.468046 (E_RNA)
where:
Base-Base interactions energy: -290.870
where: short stacking energy: -97.737
Base-Backbone interact. energy: -0.263
local terms energy: -116.455326
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -24.044
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: -29.271
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 477
Temperature: 1.285714
Total energy: -347.633841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.567762 (E_RNA)
where:
Base-Base interactions energy: -240.314
where: short stacking energy: -89.010
Base-Backbone interact. energy: -1.136
local terms energy: -117.117574
where:
bonds (distance) C4'-P energy: -22.681
bonds (distance) P-C4' energy: -21.242
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -26.896
Dist. restrs. and SS energy: 10.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -285.775324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.775324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.927469 (E_RNA)
where:
Base-Base interactions energy: -201.416
where: short stacking energy: -75.179
Base-Backbone interact. energy: -1.689
local terms energy: -98.822048
where:
bonds (distance) C4'-P energy: -11.257
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -23.711
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -20.281
Dist. restrs. and SS energy: 16.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -533.757934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.757934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.195820 (E_RNA)
where:
Base-Base interactions energy: -385.364
where: short stacking energy: -149.107
Base-Backbone interact. energy: -0.003
local terms energy: -148.828824
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -25.710
flat angles P-C4'-P energy: -18.205
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -523.596043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.596043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.170824 (E_RNA)
where:
Base-Base interactions energy: -370.030
where: short stacking energy: -139.706
Base-Backbone interact. energy: -0.003
local terms energy: -154.138093
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -33.634
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -48.156
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -502.738756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.738756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.217952 (E_RNA)
where:
Base-Base interactions energy: -365.535
where: short stacking energy: -140.337
Base-Backbone interact. energy: -0.039
local terms energy: -137.644080
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -22.133
flat angles C4'-P-C4' energy: -25.970
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -42.961
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: 5
=====================================
Write number: 478
Temperature: 1.092857
Total energy: -518.903568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.903568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.095911 (E_RNA)
where:
Base-Base interactions energy: -378.062
where: short stacking energy: -146.297
Base-Backbone interact. energy: -0.002
local terms energy: -141.031535
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -25.023
flat angles C4'-P-C4' energy: -24.121
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -47.637
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -408.758457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.758457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.825299 (E_RNA)
where:
Base-Base interactions energy: -305.667
where: short stacking energy: -107.356
Base-Backbone interact. energy: -0.400
local terms energy: -108.884624
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -17.945
flat angles C4'-P-C4' energy: -18.424
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -34.124
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -441.132837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.132837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.380421 (E_RNA)
where:
Base-Base interactions energy: -320.865
where: short stacking energy: -125.583
Base-Backbone interact. energy: 0.457
local terms energy: -125.973304
where:
bonds (distance) C4'-P energy: -21.081
bonds (distance) P-C4' energy: -21.695
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -36.754
Dist. restrs. and SS energy: 5.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 478
Temperature: 1.285714
Total energy: -293.351636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.351636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.898102 (E_RNA)
where:
Base-Base interactions energy: -198.011
where: short stacking energy: -83.414
Base-Backbone interact. energy: -1.109
local terms energy: -104.778435
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -21.565
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -20.296
Dist. restrs. and SS energy: 10.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -313.609716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.609716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.652288 (E_RNA)
where:
Base-Base interactions energy: -227.383
where: short stacking energy: -77.552
Base-Backbone interact. energy: -0.776
local terms energy: -93.493493
where:
bonds (distance) C4'-P energy: -19.348
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -17.522
flat angles P-C4'-P energy: -5.014
tors. eta vs tors. theta energy: -22.070
Dist. restrs. and SS energy: 8.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -539.681772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.681772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.999789 (E_RNA)
where:
Base-Base interactions energy: -380.333
where: short stacking energy: -139.427
Base-Backbone interact. energy: -0.005
local terms energy: -160.602044
where:
bonds (distance) C4'-P energy: -24.311
bonds (distance) P-C4' energy: -32.912
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -44.492
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -519.435680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.435680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.048752 (E_RNA)
where:
Base-Base interactions energy: -372.508
where: short stacking energy: -137.381
Base-Backbone interact. energy: -0.042
local terms energy: -147.498757
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -24.988
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -42.227
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 479
Temperature: 1.028571
Total energy: -517.054665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.054665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.962775 (E_RNA)
where:
Base-Base interactions energy: -368.590
where: short stacking energy: -140.430
Base-Backbone interact. energy: -0.592
local terms energy: -148.780605
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -46.631
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -494.899157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.899157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.376703 (E_RNA)
where:
Base-Base interactions energy: -364.704
where: short stacking energy: -138.902
Base-Backbone interact. energy: -0.002
local terms energy: -130.671156
where:
bonds (distance) C4'-P energy: -18.977
bonds (distance) P-C4' energy: -23.601
flat angles C4'-P-C4' energy: -22.549
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 479
Temperature: 1.157143
Total energy: -431.281833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.281833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.891361 (E_RNA)
where:
Base-Base interactions energy: -313.215
where: short stacking energy: -111.141
Base-Backbone interact. energy: 0.325
local terms energy: -120.775686
where:
bonds (distance) C4'-P energy: -17.723
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -31.303
Dist. restrs. and SS energy: 1.610 (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: 6
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -433.737509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.737509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.442437 (E_RNA)
where:
Base-Base interactions energy: -321.919
where: short stacking energy: -112.040
Base-Backbone interact. energy: -1.774
local terms energy: -113.749095
where:
bonds (distance) C4'-P energy: -12.328
bonds (distance) P-C4' energy: -23.475
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -37.720
Dist. restrs. and SS energy: 3.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -314.660526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.549532 (E_RNA)
where:
Base-Base interactions energy: -224.884
where: short stacking energy: -91.856
Base-Backbone interact. energy: -0.334
local terms energy: -98.331283
where:
bonds (distance) C4'-P energy: -22.149
bonds (distance) P-C4' energy: -19.044
flat angles C4'-P-C4' energy: -13.093
flat angles P-C4'-P energy: -17.778
tors. eta vs tors. theta energy: -26.268
Dist. restrs. and SS energy: 8.889 (S_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: 479
Temperature: 1.350000
Total energy: -318.260566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.260566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.830307 (E_RNA)
where:
Base-Base interactions energy: -225.596
where: short stacking energy: -79.353
Base-Backbone interact. energy: -0.069
local terms energy: -101.165582
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -23.543
flat angles C4'-P-C4' energy: -13.669
flat angles P-C4'-P energy: -14.075
tors. eta vs tors. theta energy: -25.807
Dist. restrs. and SS energy: 8.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -542.814550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.814550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.982935 (E_RNA)
where:
Base-Base interactions energy: -382.363
where: short stacking energy: -145.227
Base-Backbone interact. energy: -0.004
local terms energy: -162.064103
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -506.481499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.481499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.687527 (E_RNA)
where:
Base-Base interactions energy: -365.083
where: short stacking energy: -139.042
Base-Backbone interact. energy: -0.064
local terms energy: -141.540680
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -29.865
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -40.878
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: 4
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -513.019088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.019088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.258955 (E_RNA)
where:
Base-Base interactions energy: -374.688
where: short stacking energy: -141.863
Base-Backbone interact. energy: -0.023
local terms energy: -138.547421
where:
bonds (distance) C4'-P energy: -22.441
bonds (distance) P-C4' energy: -14.154
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -46.190
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -511.100313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.100313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.251571 (E_RNA)
where:
Base-Base interactions energy: -373.048
where: short stacking energy: -146.862
Base-Backbone interact. energy: -0.002
local terms energy: -139.201231
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -22.474
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -45.504
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -426.156027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.091076 (E_RNA)
where:
Base-Base interactions energy: -305.427
where: short stacking energy: -106.527
Base-Backbone interact. energy: 0.762
local terms energy: -123.426596
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -14.045
tors. eta vs tors. theta energy: -34.769
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -404.917619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.917619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.088086 (E_RNA)
where:
Base-Base interactions energy: -292.563
where: short stacking energy: -100.418
Base-Backbone interact. energy: -0.018
local terms energy: -117.760995
where:
bonds (distance) C4'-P energy: -24.740
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -27.089
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -28.194
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -335.421284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.421284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.562571 (E_RNA)
where:
Base-Base interactions energy: -239.498
where: short stacking energy: -86.607
Base-Backbone interact. energy: -0.324
local terms energy: -101.740840
where:
bonds (distance) C4'-P energy: -16.376
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -25.654
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -22.938
Dist. restrs. and SS energy: 6.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -290.209281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.209281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.132693 (E_RNA)
where:
Base-Base interactions energy: -198.681
where: short stacking energy: -82.478
Base-Backbone interact. energy: -1.067
local terms energy: -107.445107
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -23.489
flat angles C4'-P-C4' energy: -20.309
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -23.421
Dist. restrs. and SS energy: 14.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -546.314454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.314454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.582608 (E_RNA)
where:
Base-Base interactions energy: -384.759
where: short stacking energy: -148.560
Base-Backbone interact. energy: -0.001
local terms energy: -161.823283
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -29.784
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -49.273
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: 2, replica: 4
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -536.935733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.935733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.141345 (E_RNA)
where:
Base-Base interactions energy: -379.298
where: short stacking energy: -143.309
Base-Backbone interact. energy: -0.001
local terms energy: -157.842235
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -49.512
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: 7
=====================================
Write number: 481
Temperature: 1.028571
Total energy: -504.583682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.583682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.888016 (E_RNA)
where:
Base-Base interactions energy: -369.023
where: short stacking energy: -136.220
Base-Backbone interact. energy: -0.005
local terms energy: -135.859678
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -26.045
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -41.645
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: 481
Temperature: 1.092857
Total energy: -497.998866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.998866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.198995 (E_RNA)
where:
Base-Base interactions energy: -368.937
where: short stacking energy: -140.895
Base-Backbone interact. energy: -0.044
local terms energy: -129.217329
where:
bonds (distance) C4'-P energy: -21.016
bonds (distance) P-C4' energy: -18.077
flat angles C4'-P-C4' energy: -25.372
flat angles P-C4'-P energy: -17.673
tors. eta vs tors. theta energy: -47.079
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -422.978015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.978015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.553288 (E_RNA)
where:
Base-Base interactions energy: -314.337
where: short stacking energy: -111.228
Base-Backbone interact. energy: -1.116
local terms energy: -113.099806
where:
bonds (distance) C4'-P energy: -24.419
bonds (distance) P-C4' energy: -26.609
flat angles C4'-P-C4' energy: -22.408
flat angles P-C4'-P energy: -11.621
tors. eta vs tors. theta energy: -28.043
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: 6, replica: 8
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -397.201615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.341303 (E_RNA)
where:
Base-Base interactions energy: -283.634
where: short stacking energy: -95.443
Base-Backbone interact. energy: -0.214
local terms energy: -116.492980
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -25.559
flat angles C4'-P-C4' energy: -24.960
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -29.481
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -329.355603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.355603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.625109 (E_RNA)
where:
Base-Base interactions energy: -231.474
where: short stacking energy: -93.948
Base-Backbone interact. energy: -1.054
local terms energy: -108.096974
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -7.529
tors. eta vs tors. theta energy: -25.209
Dist. restrs. and SS energy: 11.270 (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: 3
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -284.356625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.356625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.185210 (E_RNA)
where:
Base-Base interactions energy: -202.791
where: short stacking energy: -74.873
Base-Backbone interact. energy: 2.534
local terms energy: -99.928145
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -13.173
tors. eta vs tors. theta energy: -16.938
Dist. restrs. and SS energy: 15.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -530.950207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.950207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.389724 (E_RNA)
where:
Base-Base interactions energy: -383.030
where: short stacking energy: -147.017
Base-Backbone interact. energy: -0.000
local terms energy: -148.359094
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -23.095
tors. eta vs tors. theta energy: -49.935
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -532.434739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.434739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.604643 (E_RNA)
where:
Base-Base interactions energy: -378.111
where: short stacking energy: -145.838
Base-Backbone interact. energy: -0.003
local terms energy: -154.490277
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -49.133
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -507.481516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.481516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.666081 (E_RNA)
where:
Base-Base interactions energy: -367.052
where: short stacking energy: -136.214
Base-Backbone interact. energy: -0.012
local terms energy: -140.602622
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -24.717
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -43.981
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -505.118263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.118263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.851755 (E_RNA)
where:
Base-Base interactions energy: -368.059
where: short stacking energy: -143.314
Base-Backbone interact. energy: -0.053
local terms energy: -137.739892
where:
bonds (distance) C4'-P energy: -20.725
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -16.214
tors. eta vs tors. theta energy: -47.855
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: 482
Temperature: 1.157143
Total energy: -415.518478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.518478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.526305 (E_RNA)
where:
Base-Base interactions energy: -300.821
where: short stacking energy: -112.944
Base-Backbone interact. energy: -0.117
local terms energy: -119.671878
where:
bonds (distance) C4'-P energy: -22.341
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -13.895
tors. eta vs tors. theta energy: -32.805
Dist. restrs. and SS energy: 5.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -413.566102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.566102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.574725 (E_RNA)
where:
Base-Base interactions energy: -300.432
where: short stacking energy: -111.584
Base-Backbone interact. energy: 3.071
local terms energy: -120.213677
where:
bonds (distance) C4'-P energy: -20.280
bonds (distance) P-C4' energy: -18.364
flat angles C4'-P-C4' energy: -23.440
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -32.628
Dist. restrs. and SS energy: 4.009 (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: 1
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -308.699261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.699261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.132583 (E_RNA)
where:
Base-Base interactions energy: -217.944
where: short stacking energy: -79.164
Base-Backbone interact. energy: -0.771
local terms energy: -99.417119
where:
bonds (distance) C4'-P energy: -19.038
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -25.792
flat angles P-C4'-P energy: -11.495
tors. eta vs tors. theta energy: -21.542
Dist. restrs. and SS energy: 9.433 (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: 3
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -255.999359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.999359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.581345 (E_RNA)
where:
Base-Base interactions energy: -171.985
where: short stacking energy: -56.617
Base-Backbone interact. energy: 0.523
local terms energy: -95.119644
where:
bonds (distance) C4'-P energy: -20.776
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -19.271
flat angles P-C4'-P energy: -12.526
tors. eta vs tors. theta energy: -16.694
Dist. restrs. and SS energy: 10.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -536.073181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.073181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.549103 (E_RNA)
where:
Base-Base interactions energy: -389.101
where: short stacking energy: -150.615
Base-Backbone interact. energy: -0.129
local terms energy: -147.319234
where:
bonds (distance) C4'-P energy: -21.051
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -49.429
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: 2
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -515.531600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.531600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.696564 (E_RNA)
where:
Base-Base interactions energy: -369.576
where: short stacking energy: -140.388
Base-Backbone interact. energy: -0.001
local terms energy: -146.398591
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -507.852203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.852203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.323653 (E_RNA)
where:
Base-Base interactions energy: -362.477
where: short stacking energy: -136.589
Base-Backbone interact. energy: -0.010
local terms energy: -145.836399
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -43.903
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -504.511459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.511459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.692469 (E_RNA)
where:
Base-Base interactions energy: -357.543
where: short stacking energy: -130.733
Base-Backbone interact. energy: -0.001
local terms energy: -147.148045
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -23.274
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -420.379818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.379818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.645106 (E_RNA)
where:
Base-Base interactions energy: -300.766
where: short stacking energy: -103.879
Base-Backbone interact. energy: 0.259
local terms energy: -121.708333
where:
bonds (distance) C4'-P energy: -29.077
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -19.247
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -28.766
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -443.275421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.275421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.448514 (E_RNA)
where:
Base-Base interactions energy: -326.430
where: short stacking energy: -120.485
Base-Backbone interact. energy: -0.476
local terms energy: -120.542512
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -12.689
tors. eta vs tors. theta energy: -37.141
Dist. restrs. and SS energy: 4.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -330.117967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.117967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.020956 (E_RNA)
where:
Base-Base interactions energy: -247.870
where: short stacking energy: -83.037
Base-Backbone interact. energy: 1.499
local terms energy: -91.649264
where:
bonds (distance) C4'-P energy: -18.444
bonds (distance) P-C4' energy: -25.607
flat angles C4'-P-C4' energy: -16.842
flat angles P-C4'-P energy: -12.299
tors. eta vs tors. theta energy: -18.457
Dist. restrs. and SS energy: 7.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -273.982318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.982318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.179505 (E_RNA)
where:
Base-Base interactions energy: -184.771
where: short stacking energy: -66.076
Base-Backbone interact. energy: 0.366
local terms energy: -102.030190
where:
bonds (distance) C4'-P energy: -22.785
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -18.476
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -20.227
Dist. restrs. and SS energy: 12.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -546.967108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.967108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.201249 (E_RNA)
where:
Base-Base interactions energy: -392.836
where: short stacking energy: -146.935
Base-Backbone interact. energy: -0.041
local terms energy: -154.323272
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -28.147
flat angles P-C4'-P energy: -26.256
tors. eta vs tors. theta energy: -47.318
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -533.034888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.034888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.354210 (E_RNA)
where:
Base-Base interactions energy: -382.073
where: short stacking energy: -145.746
Base-Backbone interact. energy: -0.002
local terms energy: -151.613663
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -49.297
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -511.128753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.128753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.917897 (E_RNA)
where:
Base-Base interactions energy: -364.229
where: short stacking energy: -135.947
Base-Backbone interact. energy: -0.503
local terms energy: -147.185409
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -23.932
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -43.612
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: 7
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -500.360584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.360584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.447380 (E_RNA)
where:
Base-Base interactions energy: -360.548
where: short stacking energy: -130.292
Base-Backbone interact. energy: -0.006
local terms energy: -139.893993
where:
bonds (distance) C4'-P energy: -25.720
bonds (distance) P-C4' energy: -21.655
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -17.696
tors. eta vs tors. theta energy: -44.768
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -453.612308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.612308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.147526 (E_RNA)
where:
Base-Base interactions energy: -336.404
where: short stacking energy: -124.171
Base-Backbone interact. energy: -0.061
local terms energy: -117.682633
where:
bonds (distance) C4'-P energy: -13.506
bonds (distance) P-C4' energy: -23.876
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -33.131
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -406.678071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.678071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.163702 (E_RNA)
where:
Base-Base interactions energy: -300.761
where: short stacking energy: -104.575
Base-Backbone interact. energy: 0.969
local terms energy: -111.371194
where:
bonds (distance) C4'-P energy: -19.504
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -17.666
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -33.302
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -361.341950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.341950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.491861 (E_RNA)
where:
Base-Base interactions energy: -261.275
where: short stacking energy: -86.566
Base-Backbone interact. energy: 2.042
local terms energy: -107.259419
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -21.925
flat angles C4'-P-C4' energy: -25.961
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -23.006
Dist. restrs. and SS energy: 5.150 (S_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: 484
Temperature: 1.350000
Total energy: -274.823648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.823648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.563270 (E_RNA)
where:
Base-Base interactions energy: -192.506
where: short stacking energy: -66.897
Base-Backbone interact. energy: 0.601
local terms energy: -95.202946
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -23.755
flat angles C4'-P-C4' energy: -14.162
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -24.377
Dist. restrs. and SS energy: 11.740 (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: 4
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -537.615725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.615725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.757961 (E_RNA)
where:
Base-Base interactions energy: -386.016
where: short stacking energy: -145.557
Base-Backbone interact. energy: -0.001
local terms energy: -151.741455
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -46.155
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -525.338755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.338755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.462682 (E_RNA)
where:
Base-Base interactions energy: -374.195
where: short stacking energy: -135.892
Base-Backbone interact. energy: -0.013
local terms energy: -151.711624
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -26.430
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -47.072
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -502.345526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.345526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.141944 (E_RNA)
where:
Base-Base interactions energy: -361.899
where: short stacking energy: -136.598
Base-Backbone interact. energy: -0.287
local terms energy: -140.955843
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -43.066
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -497.677181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.677181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.998774 (E_RNA)
where:
Base-Base interactions energy: -359.415
where: short stacking energy: -130.571
Base-Backbone interact. energy: -0.005
local terms energy: -138.578579
where:
bonds (distance) C4'-P energy: -25.583
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -25.554
flat angles P-C4'-P energy: -16.240
tors. eta vs tors. theta energy: -43.245
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -440.463708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.463708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.522016 (E_RNA)
where:
Base-Base interactions energy: -327.443
where: short stacking energy: -115.995
Base-Backbone interact. energy: -0.041
local terms energy: -114.037980
where:
bonds (distance) C4'-P energy: -14.548
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -19.638
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -34.342
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: 6, replica: 8
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -422.196384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.196384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.239367 (E_RNA)
where:
Base-Base interactions energy: -300.214
where: short stacking energy: -104.612
Base-Backbone interact. energy: -0.403
local terms energy: -122.992432
where:
bonds (distance) C4'-P energy: -11.988
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -37.031
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -330.125933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.658033 (E_RNA)
where:
Base-Base interactions energy: -246.950
where: short stacking energy: -87.232
Base-Backbone interact. energy: 0.269
local terms energy: -93.977100
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -21.871
flat angles C4'-P-C4' energy: -20.635
flat angles P-C4'-P energy: -7.420
tors. eta vs tors. theta energy: -22.360
Dist. restrs. and SS energy: 10.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -288.948025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.948025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.324732 (E_RNA)
where:
Base-Base interactions energy: -219.305
where: short stacking energy: -76.976
Base-Backbone interact. energy: -0.281
local terms energy: -88.739217
where:
bonds (distance) C4'-P energy: -21.501
bonds (distance) P-C4' energy: -22.804
flat angles C4'-P-C4' energy: -21.103
flat angles P-C4'-P energy: -4.615
tors. eta vs tors. theta energy: -18.716
Dist. restrs. and SS energy: 19.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -535.007402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.007402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.415736 (E_RNA)
where:
Base-Base interactions energy: -377.484
where: short stacking energy: -147.246
Base-Backbone interact. energy: -0.001
local terms energy: -157.930087
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -47.699
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: 2, replica: 2
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -528.410787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.410787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.867904 (E_RNA)
where:
Base-Base interactions energy: -374.250
where: short stacking energy: -141.729
Base-Backbone interact. energy: -0.617
local terms energy: -154.749289
where:
bonds (distance) C4'-P energy: -24.706
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -47.451
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -513.365037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.365037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.564250 (E_RNA)
where:
Base-Base interactions energy: -375.596
where: short stacking energy: -143.144
Base-Backbone interact. energy: -0.017
local terms energy: -137.951783
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -19.842
flat angles C4'-P-C4' energy: -25.924
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -45.356
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -490.295385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.667488 (E_RNA)
where:
Base-Base interactions energy: -351.715
where: short stacking energy: -125.061
Base-Backbone interact. energy: -0.001
local terms energy: -138.951493
where:
bonds (distance) C4'-P energy: -29.192
bonds (distance) P-C4' energy: -23.226
flat angles C4'-P-C4' energy: -23.888
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -44.811
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -437.944860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.944860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.088332 (E_RNA)
where:
Base-Base interactions energy: -317.430
where: short stacking energy: -115.224
Base-Backbone interact. energy: 1.153
local terms energy: -122.811202
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -25.465
flat angles C4'-P-C4' energy: -24.356
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -34.214
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -424.723089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.723089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.223830 (E_RNA)
where:
Base-Base interactions energy: -317.687
where: short stacking energy: -115.391
Base-Backbone interact. energy: 0.253
local terms energy: -108.789923
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -10.739
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -10.461
tors. eta vs tors. theta energy: -34.526
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -334.082873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.082873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.429332 (E_RNA)
where:
Base-Base interactions energy: -251.715
where: short stacking energy: -93.586
Base-Backbone interact. energy: -0.891
local terms energy: -89.823665
where:
bonds (distance) C4'-P energy: -14.355
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -19.451
flat angles P-C4'-P energy: -5.219
tors. eta vs tors. theta energy: -23.390
Dist. restrs. and SS energy: 8.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -259.948744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.948744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.143041 (E_RNA)
where:
Base-Base interactions energy: -182.361
where: short stacking energy: -70.350
Base-Backbone interact. energy: 0.310
local terms energy: -97.102445
where:
bonds (distance) C4'-P energy: -22.724
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -22.869
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -19.110
Dist. restrs. and SS energy: 19.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -531.205519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.205519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.242733 (E_RNA)
where:
Base-Base interactions energy: -383.620
where: short stacking energy: -146.220
Base-Backbone interact. energy: -0.001
local terms energy: -147.622422
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -48.102
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: 487
Temperature: 0.964286
Total energy: -515.211520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.366405 (E_RNA)
where:
Base-Base interactions energy: -376.034
where: short stacking energy: -144.352
Base-Backbone interact. energy: -0.050
local terms energy: -139.283025
where:
bonds (distance) C4'-P energy: -19.338
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -43.467
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -522.477831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.477831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.180218 (E_RNA)
where:
Base-Base interactions energy: -378.185
where: short stacking energy: -147.974
Base-Backbone interact. energy: -0.002
local terms energy: -144.992555
where:
bonds (distance) C4'-P energy: -21.361
bonds (distance) P-C4' energy: -25.813
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -499.207407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.207407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.411120 (E_RNA)
where:
Base-Base interactions energy: -363.410
where: short stacking energy: -137.997
Base-Backbone interact. energy: -0.001
local terms energy: -135.999942
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -25.303
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -45.737
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -443.992385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.992385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.928046 (E_RNA)
where:
Base-Base interactions energy: -321.891
where: short stacking energy: -113.951
Base-Backbone interact. energy: 0.107
local terms energy: -125.143300
where:
bonds (distance) C4'-P energy: -20.697
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -23.732
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -35.264
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -421.517743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.395713 (E_RNA)
where:
Base-Base interactions energy: -302.830
where: short stacking energy: -112.071
Base-Backbone interact. energy: -0.583
local terms energy: -120.982956
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -20.852
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -32.381
Dist. restrs. and SS energy: 2.878 (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: 1
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -313.019667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.019667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.697130 (E_RNA)
where:
Base-Base interactions energy: -221.238
where: short stacking energy: -72.295
Base-Backbone interact. energy: -0.380
local terms energy: -100.079214
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -17.863
flat angles P-C4'-P energy: -9.648
tors. eta vs tors. theta energy: -21.277
Dist. restrs. and SS energy: 8.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -251.550585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.550585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.660068 (E_RNA)
where:
Base-Base interactions energy: -171.426
where: short stacking energy: -58.739
Base-Backbone interact. energy: -0.515
local terms energy: -94.361082
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -18.549
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -15.029
Dist. restrs. and SS energy: 12.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -541.915771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.915771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.165094 (E_RNA)
where:
Base-Base interactions energy: -391.588
where: short stacking energy: -150.641
Base-Backbone interact. energy: -0.001
local terms energy: -150.576383
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -22.977
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -25.559
tors. eta vs tors. theta energy: -48.205
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: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -506.314020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.314020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.710207 (E_RNA)
where:
Base-Base interactions energy: -375.645
where: short stacking energy: -143.717
Base-Backbone interact. energy: -0.005
local terms energy: -131.060237
where:
bonds (distance) C4'-P energy: -18.057
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -23.099
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -40.792
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -527.273478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.273478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.509060 (E_RNA)
where:
Base-Base interactions energy: -377.122
where: short stacking energy: -147.502
Base-Backbone interact. energy: -0.001
local terms energy: -150.586152
where:
bonds (distance) C4'-P energy: -20.702
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -49.003
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -500.083547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.083547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.538034 (E_RNA)
where:
Base-Base interactions energy: -363.007
where: short stacking energy: -134.939
Base-Backbone interact. energy: -0.010
local terms energy: -137.520324
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -21.330
flat angles C4'-P-C4' energy: -23.040
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -45.676
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -425.757592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.757592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.205907 (E_RNA)
where:
Base-Base interactions energy: -309.369
where: short stacking energy: -113.712
Base-Backbone interact. energy: -0.695
local terms energy: -117.141690
where:
bonds (distance) C4'-P energy: -15.582
bonds (distance) P-C4' energy: -26.362
flat angles C4'-P-C4' energy: -23.701
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -36.012
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -430.128893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.128893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.821560 (E_RNA)
where:
Base-Base interactions energy: -319.656
where: short stacking energy: -118.013
Base-Backbone interact. energy: 0.707
local terms energy: -113.872962
where:
bonds (distance) C4'-P energy: -10.680
bonds (distance) P-C4' energy: -25.225
flat angles C4'-P-C4' energy: -22.635
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -34.122
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: 1
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -313.490240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.490240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.527762 (E_RNA)
where:
Base-Base interactions energy: -220.243
where: short stacking energy: -83.940
Base-Backbone interact. energy: -1.335
local terms energy: -102.950045
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -18.110
flat angles P-C4'-P energy: -12.191
tors. eta vs tors. theta energy: -27.683
Dist. restrs. and SS energy: 11.038 (S_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: 488
Temperature: 1.350000
Total energy: -299.453619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.453619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.358106 (E_RNA)
where:
Base-Base interactions energy: -222.212
where: short stacking energy: -78.057
Base-Backbone interact. energy: -0.156
local terms energy: -83.989569
where:
bonds (distance) C4'-P energy: -12.871
bonds (distance) P-C4' energy: -16.084
flat angles C4'-P-C4' energy: -23.496
flat angles P-C4'-P energy: -8.786
tors. eta vs tors. theta energy: -22.752
Dist. restrs. and SS energy: 6.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -533.792165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.792165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.122631 (E_RNA)
where:
Base-Base interactions energy: -381.576
where: short stacking energy: -148.979
Base-Backbone interact. energy: -0.002
local terms energy: -152.545068
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -28.885
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -47.136
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -507.886670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.886670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.044934 (E_RNA)
where:
Base-Base interactions energy: -367.668
where: short stacking energy: -138.819
Base-Backbone interact. energy: -0.044
local terms energy: -140.332754
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -22.748
flat angles C4'-P-C4' energy: -22.956
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 489
Temperature: 1.028571
Total energy: -528.720274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.720274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.864390 (E_RNA)
where:
Base-Base interactions energy: -384.584
where: short stacking energy: -145.909
Base-Backbone interact. energy: -0.001
local terms energy: -144.597955
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -49.490
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -501.435656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.435656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.823731 (E_RNA)
where:
Base-Base interactions energy: -366.589
where: short stacking energy: -138.506
Base-Backbone interact. energy: -0.009
local terms energy: -135.225646
where:
bonds (distance) C4'-P energy: -24.675
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -21.480
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -45.228
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -437.113754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.113754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.357553 (E_RNA)
where:
Base-Base interactions energy: -323.878
where: short stacking energy: -114.978
Base-Backbone interact. energy: -0.897
local terms energy: -113.582131
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -19.870
flat angles C4'-P-C4' energy: -23.816
flat angles P-C4'-P energy: -9.952
tors. eta vs tors. theta energy: -36.077
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -391.500435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.081538 (E_RNA)
where:
Base-Base interactions energy: -306.366
where: short stacking energy: -110.608
Base-Backbone interact. energy: 0.104
local terms energy: -92.819752
where:
bonds (distance) C4'-P energy: -9.080
bonds (distance) P-C4' energy: -20.313
flat angles C4'-P-C4' energy: -19.268
flat angles P-C4'-P energy: -12.996
tors. eta vs tors. theta energy: -31.163
Dist. restrs. and SS energy: 7.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 489
Temperature: 1.285714
Total energy: -307.661540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.661540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.581468 (E_RNA)
where:
Base-Base interactions energy: -211.893
where: short stacking energy: -84.518
Base-Backbone interact. energy: -0.247
local terms energy: -106.442114
where:
bonds (distance) C4'-P energy: -20.404
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -22.115
flat angles P-C4'-P energy: -13.694
tors. eta vs tors. theta energy: -26.078
Dist. restrs. and SS energy: 10.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -274.699588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.699588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.368889 (E_RNA)
where:
Base-Base interactions energy: -212.492
where: short stacking energy: -70.580
Base-Backbone interact. energy: -0.425
local terms energy: -79.452018
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -9.351
flat angles C4'-P-C4' energy: -21.969
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -15.483
Dist. restrs. and SS energy: 17.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -531.412720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.412720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.684815 (E_RNA)
where:
Base-Base interactions energy: -375.480
where: short stacking energy: -144.693
Base-Backbone interact. energy: -0.002
local terms energy: -156.202769
where:
bonds (distance) C4'-P energy: -31.275
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -47.212
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: 490
Temperature: 0.964286
Total energy: -521.821439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.821439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.254297 (E_RNA)
where:
Base-Base interactions energy: -370.390
where: short stacking energy: -140.439
Base-Backbone interact. energy: -0.161
local terms energy: -151.704019
where:
bonds (distance) C4'-P energy: -24.387
bonds (distance) P-C4' energy: -27.622
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -23.183
tors. eta vs tors. theta energy: -47.062
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -530.583234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.583234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.305132 (E_RNA)
where:
Base-Base interactions energy: -381.977
where: short stacking energy: -145.617
Base-Backbone interact. energy: -0.000
local terms energy: -150.088725
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -22.835
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -49.508
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -497.242111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.242111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.412877 (E_RNA)
where:
Base-Base interactions energy: -357.933
where: short stacking energy: -130.317
Base-Backbone interact. energy: -0.276
local terms energy: -139.203331
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -25.537
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -46.065
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: 6
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -425.551758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.551758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.601243 (E_RNA)
where:
Base-Base interactions energy: -313.399
where: short stacking energy: -117.577
Base-Backbone interact. energy: -2.191
local terms energy: -118.011994
where:
bonds (distance) C4'-P energy: -15.775
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -21.902
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -33.451
Dist. restrs. and SS energy: 8.049 (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: 8
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -439.011943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.215907 (E_RNA)
where:
Base-Base interactions energy: -324.875
where: short stacking energy: -118.025
Base-Backbone interact. energy: -0.487
local terms energy: -114.853629
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -24.519
flat angles C4'-P-C4' energy: -22.259
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -36.211
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -305.715850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.715850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.307237 (E_RNA)
where:
Base-Base interactions energy: -222.719
where: short stacking energy: -74.859
Base-Backbone interact. energy: -0.019
local terms energy: -90.569748
where:
bonds (distance) C4'-P energy: -19.005
bonds (distance) P-C4' energy: -17.609
flat angles C4'-P-C4' energy: -17.575
flat angles P-C4'-P energy: -14.940
tors. eta vs tors. theta energy: -21.440
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: 8, replica: 1
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -290.590045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.590045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.084131 (E_RNA)
where:
Base-Base interactions energy: -210.344
where: short stacking energy: -72.960
Base-Backbone interact. energy: 2.260
local terms energy: -93.999987
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -21.101
flat angles C4'-P-C4' energy: -22.048
flat angles P-C4'-P energy: -10.460
tors. eta vs tors. theta energy: -20.575
Dist. restrs. and SS energy: 11.494 (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: 4
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -529.480376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.480376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.842004 (E_RNA)
where:
Base-Base interactions energy: -384.229
where: short stacking energy: -146.731
Base-Backbone interact. energy: -0.001
local terms energy: -145.612317
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -25.433
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -46.299
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: 2
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -520.644467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.644467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.292255 (E_RNA)
where:
Base-Base interactions energy: -376.713
where: short stacking energy: -146.053
Base-Backbone interact. energy: -0.003
local terms energy: -144.855575
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -516.987105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.987105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.222653 (E_RNA)
where:
Base-Base interactions energy: -373.587
where: short stacking energy: -134.757
Base-Backbone interact. energy: -0.000
local terms energy: -143.634933
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -493.298801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.298801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.770516 (E_RNA)
where:
Base-Base interactions energy: -361.717
where: short stacking energy: -134.142
Base-Backbone interact. energy: -0.003
local terms energy: -132.050480
where:
bonds (distance) C4'-P energy: -15.747
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -26.067
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -46.091
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: 5, replica: 6
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -440.613544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.346419 (E_RNA)
where:
Base-Base interactions energy: -311.517
where: short stacking energy: -115.730
Base-Backbone interact. energy: -0.956
local terms energy: -134.874248
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -34.290
Dist. restrs. and SS energy: 6.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -435.353414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.353414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.887159 (E_RNA)
where:
Base-Base interactions energy: -309.756
where: short stacking energy: -112.323
Base-Backbone interact. energy: -0.382
local terms energy: -126.748667
where:
bonds (distance) C4'-P energy: -21.411
bonds (distance) P-C4' energy: -23.304
flat angles C4'-P-C4' energy: -26.326
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -36.347
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: 491
Temperature: 1.285714
Total energy: -310.213990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.213990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.952884 (E_RNA)
where:
Base-Base interactions energy: -215.998
where: short stacking energy: -71.335
Base-Backbone interact. energy: 0.310
local terms energy: -107.265013
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -19.350
flat angles P-C4'-P energy: -10.615
tors. eta vs tors. theta energy: -23.113
Dist. restrs. and SS energy: 12.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -296.478951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.478951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.853300 (E_RNA)
where:
Base-Base interactions energy: -197.398
where: short stacking energy: -76.076
Base-Backbone interact. energy: 0.020
local terms energy: -111.475455
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -20.685
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -24.357
Dist. restrs. and SS energy: 12.374 (S_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: 492
Temperature: 0.900000
Total energy: -535.245584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.245584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.413705 (E_RNA)
where:
Base-Base interactions energy: -384.633
where: short stacking energy: -145.261
Base-Backbone interact. energy: -0.001
local terms energy: -151.676843
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -26.313
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -48.536
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -527.700113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.700113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.100401 (E_RNA)
where:
Base-Base interactions energy: -378.928
where: short stacking energy: -145.344
Base-Backbone interact. energy: -0.000
local terms energy: -149.172159
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -46.929
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -522.505733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.505733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.025224 (E_RNA)
where:
Base-Base interactions energy: -371.975
where: short stacking energy: -137.050
Base-Backbone interact. energy: -0.002
local terms energy: -151.047388
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -504.915003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.915003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.237640 (E_RNA)
where:
Base-Base interactions energy: -360.928
where: short stacking energy: -141.271
Base-Backbone interact. energy: -0.013
local terms energy: -144.295994
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -45.523
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -436.316198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.316198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.167613 (E_RNA)
where:
Base-Base interactions energy: -321.331
where: short stacking energy: -114.823
Base-Backbone interact. energy: 1.829
local terms energy: -121.665836
where:
bonds (distance) C4'-P energy: -18.893
bonds (distance) P-C4' energy: -28.470
flat angles C4'-P-C4' energy: -20.054
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -32.952
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: 6, replica: 6
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -430.743302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.743302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.960315 (E_RNA)
where:
Base-Base interactions energy: -313.349
where: short stacking energy: -114.389
Base-Backbone interact. energy: 3.874
local terms energy: -123.486078
where:
bonds (distance) C4'-P energy: -20.177
bonds (distance) P-C4' energy: -19.364
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -36.262
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -326.240734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.240734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.494597 (E_RNA)
where:
Base-Base interactions energy: -232.533
where: short stacking energy: -70.848
Base-Backbone interact. energy: -0.128
local terms energy: -109.156105
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -18.319
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -20.589
Dist. restrs. and SS energy: 15.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -237.378807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.378807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.249520 (E_RNA)
where:
Base-Base interactions energy: -168.015
where: short stacking energy: -61.999
Base-Backbone interact. energy: 0.194
local terms energy: -82.923285
where:
bonds (distance) C4'-P energy: -13.989
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -18.137
flat angles P-C4'-P energy: -11.198
tors. eta vs tors. theta energy: -15.214
Dist. restrs. and SS energy: 12.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -531.344086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.344086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.858955 (E_RNA)
where:
Base-Base interactions energy: -377.959
where: short stacking energy: -144.673
Base-Backbone interact. energy: -0.126
local terms energy: -155.567641
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -26.493
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -50.368
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -525.396259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.396259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.599185 (E_RNA)
where:
Base-Base interactions energy: -377.126
where: short stacking energy: -147.509
Base-Backbone interact. energy: -0.001
local terms energy: -148.472256
where:
bonds (distance) C4'-P energy: -23.696
bonds (distance) P-C4' energy: -24.924
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -47.061
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -506.713181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.713181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.960880 (E_RNA)
where:
Base-Base interactions energy: -363.806
where: short stacking energy: -139.699
Base-Backbone interact. energy: -0.007
local terms energy: -143.147076
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -45.918
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -495.148615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.148615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.278184 (E_RNA)
where:
Base-Base interactions energy: -355.990
where: short stacking energy: -137.153
Base-Backbone interact. energy: -0.006
local terms energy: -140.282943
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -16.281
tors. eta vs tors. theta energy: -43.535
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -445.207361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.207361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.119351 (E_RNA)
where:
Base-Base interactions energy: -328.816
where: short stacking energy: -112.074
Base-Backbone interact. energy: 1.255
local terms energy: -119.794500
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -33.323
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -424.169839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.169839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.719643 (E_RNA)
where:
Base-Base interactions energy: -307.887
where: short stacking energy: -107.751
Base-Backbone interact. energy: 0.328
local terms energy: -119.160329
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -24.921
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -31.369
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: 7, replica: 3
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -308.684840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.684840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.477297 (E_RNA)
where:
Base-Base interactions energy: -219.108
where: short stacking energy: -75.726
Base-Backbone interact. energy: 0.395
local terms energy: -98.069027
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -18.628
flat angles P-C4'-P energy: -8.045
tors. eta vs tors. theta energy: -22.645
Dist. restrs. and SS energy: 7.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -302.156414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.156414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.844733 (E_RNA)
where:
Base-Base interactions energy: -218.316
where: short stacking energy: -84.021
Base-Backbone interact. energy: -0.307
local terms energy: -93.221067
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -20.367
flat angles C4'-P-C4' energy: -20.479
flat angles P-C4'-P energy: -8.622
tors. eta vs tors. theta energy: -22.466
Dist. restrs. and SS energy: 9.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -521.675907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.675907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.287028 (E_RNA)
where:
Base-Base interactions energy: -369.967
where: short stacking energy: -142.907
Base-Backbone interact. energy: -0.003
local terms energy: -152.450500
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -47.656
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -515.677600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.677600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.932302 (E_RNA)
where:
Base-Base interactions energy: -373.362
where: short stacking energy: -144.217
Base-Backbone interact. energy: -0.001
local terms energy: -142.597720
where:
bonds (distance) C4'-P energy: -19.225
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -15.653
tors. eta vs tors. theta energy: -47.352
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -514.703784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.703784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.113658 (E_RNA)
where:
Base-Base interactions energy: -369.770
where: short stacking energy: -141.236
Base-Backbone interact. energy: -0.011
local terms energy: -145.332836
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -18.231
tors. eta vs tors. theta energy: -47.112
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: 4, replica: 5
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -497.107426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.107426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.518589 (E_RNA)
where:
Base-Base interactions energy: -362.572
where: short stacking energy: -138.040
Base-Backbone interact. energy: -0.002
local terms energy: -134.945003
where:
bonds (distance) C4'-P energy: -20.619
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -28.668
flat angles P-C4'-P energy: -17.996
tors. eta vs tors. theta energy: -42.937
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -436.304126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.304126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.616345 (E_RNA)
where:
Base-Base interactions energy: -306.848
where: short stacking energy: -111.890
Base-Backbone interact. energy: -1.187
local terms energy: -132.581373
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -23.753
flat angles C4'-P-C4' energy: -26.579
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -34.616
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: 6, replica: 8
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -438.913975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.913975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.495221 (E_RNA)
where:
Base-Base interactions energy: -321.147
where: short stacking energy: -110.652
Base-Backbone interact. energy: -0.462
local terms energy: -118.885614
where:
bonds (distance) C4'-P energy: -17.073
bonds (distance) P-C4' energy: -21.472
flat angles C4'-P-C4' energy: -26.042
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -34.291
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -325.546113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.546113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.760643 (E_RNA)
where:
Base-Base interactions energy: -228.594
where: short stacking energy: -82.368
Base-Backbone interact. energy: 2.137
local terms energy: -108.341654
where:
bonds (distance) C4'-P energy: -25.766
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -19.864
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -19.698
Dist. restrs. and SS energy: 8.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -297.124516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.124516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.331961 (E_RNA)
where:
Base-Base interactions energy: -209.785
where: short stacking energy: -77.919
Base-Backbone interact. energy: 1.213
local terms energy: -94.866010
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -16.048
flat angles C4'-P-C4' energy: -23.841
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -22.346
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -535.239776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.239776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.416212 (E_RNA)
where:
Base-Base interactions energy: -389.462
where: short stacking energy: -154.348
Base-Backbone interact. energy: -0.000
local terms energy: -146.181485
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -21.946
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -45.747
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -507.299128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.299128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.689327 (E_RNA)
where:
Base-Base interactions energy: -371.978
where: short stacking energy: -139.127
Base-Backbone interact. energy: -0.015
local terms energy: -135.695950
where:
bonds (distance) C4'-P energy: -19.473
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -25.147
flat angles P-C4'-P energy: -16.604
tors. eta vs tors. theta energy: -47.415
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -512.765078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.765078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.324835 (E_RNA)
where:
Base-Base interactions energy: -378.961
where: short stacking energy: -147.604
Base-Backbone interact. energy: -0.123
local terms energy: -134.602969
where:
bonds (distance) C4'-P energy: -19.767
bonds (distance) P-C4' energy: -21.665
flat angles C4'-P-C4' energy: -28.024
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -46.249
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -506.528889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.528889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.896691 (E_RNA)
where:
Base-Base interactions energy: -363.294
where: short stacking energy: -138.439
Base-Backbone interact. energy: -0.001
local terms energy: -143.601975
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -46.359
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: 5, replica: 6
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -443.503898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.503898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.454420 (E_RNA)
where:
Base-Base interactions energy: -315.681
where: short stacking energy: -116.317
Base-Backbone interact. energy: 0.143
local terms energy: -130.916542
where:
bonds (distance) C4'-P energy: -20.911
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -28.707
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -35.417
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -432.813907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.813907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.561598 (E_RNA)
where:
Base-Base interactions energy: -327.216
where: short stacking energy: -109.393
Base-Backbone interact. energy: 1.577
local terms energy: -108.921852
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -24.181
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -6.496
tors. eta vs tors. theta energy: -33.813
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -327.130087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.130087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.964680 (E_RNA)
where:
Base-Base interactions energy: -239.377
where: short stacking energy: -85.559
Base-Backbone interact. energy: 0.158
local terms energy: -94.831360
where:
bonds (distance) C4'-P energy: -12.607
bonds (distance) P-C4' energy: -17.352
flat angles C4'-P-C4' energy: -21.435
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -24.010
Dist. restrs. and SS energy: 5.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -295.820474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.820474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.362730 (E_RNA)
where:
Base-Base interactions energy: -211.198
where: short stacking energy: -76.456
Base-Backbone interact. energy: -0.504
local terms energy: -94.660134
where:
bonds (distance) C4'-P energy: -20.779
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -18.863
flat angles P-C4'-P energy: -10.745
tors. eta vs tors. theta energy: -22.383
Dist. restrs. and SS energy: 10.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -538.254544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.254544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.451793 (E_RNA)
where:
Base-Base interactions energy: -385.580
where: short stacking energy: -146.367
Base-Backbone interact. energy: -0.001
local terms energy: -152.870890
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -28.689
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -46.138
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: 496
Temperature: 0.964286
Total energy: -520.706229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.706229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.938289 (E_RNA)
where:
Base-Base interactions energy: -374.286
where: short stacking energy: -146.404
Base-Backbone interact. energy: 0.564
local terms energy: -147.216459
where:
bonds (distance) C4'-P energy: -27.372
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -26.537
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -47.476
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: 2
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -520.049140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.049140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.374891 (E_RNA)
where:
Base-Base interactions energy: -370.645
where: short stacking energy: -138.837
Base-Backbone interact. energy: -0.001
local terms energy: -149.743752
where:
bonds (distance) C4'-P energy: -23.447
bonds (distance) P-C4' energy: -28.612
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -494.034331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.034331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.517050 (E_RNA)
where:
Base-Base interactions energy: -358.523
where: short stacking energy: -131.793
Base-Backbone interact. energy: -0.002
local terms energy: -135.991553
where:
bonds (distance) C4'-P energy: -22.809
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -23.081
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -45.483
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -450.488644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.488644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.293471 (E_RNA)
where:
Base-Base interactions energy: -333.482
where: short stacking energy: -120.802
Base-Backbone interact. energy: 4.533
local terms energy: -127.344412
where:
bonds (distance) C4'-P energy: -25.997
bonds (distance) P-C4' energy: -23.923
flat angles C4'-P-C4' energy: -24.487
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -35.637
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: 6, replica: 8
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -434.338411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.338411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.201634 (E_RNA)
where:
Base-Base interactions energy: -316.697
where: short stacking energy: -116.241
Base-Backbone interact. energy: -0.315
local terms energy: -123.189247
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -24.715
flat angles C4'-P-C4' energy: -23.945
flat angles P-C4'-P energy: -19.138
tors. eta vs tors. theta energy: -29.291
Dist. restrs. and SS energy: 5.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -294.615740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.615740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.383651 (E_RNA)
where:
Base-Base interactions energy: -199.966
where: short stacking energy: -79.127
Base-Backbone interact. energy: -0.995
local terms energy: -106.422805
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -24.389
flat angles P-C4'-P energy: -14.923
tors. eta vs tors. theta energy: -25.621
Dist. restrs. and SS energy: 12.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -290.666616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.666616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.252005 (E_RNA)
where:
Base-Base interactions energy: -215.257
where: short stacking energy: -74.736
Base-Backbone interact. energy: -0.139
local terms energy: -90.855180
where:
bonds (distance) C4'-P energy: -17.372
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -19.347
flat angles P-C4'-P energy: -11.379
tors. eta vs tors. theta energy: -20.566
Dist. restrs. and SS energy: 15.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -540.599144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.599144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.736520 (E_RNA)
where:
Base-Base interactions energy: -386.670
where: short stacking energy: -148.361
Base-Backbone interact. energy: -0.125
local terms energy: -153.941422
where:
bonds (distance) C4'-P energy: -22.073
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -34.359
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -47.188
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -529.339942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.339942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.642453 (E_RNA)
where:
Base-Base interactions energy: -378.302
where: short stacking energy: -145.402
Base-Backbone interact. energy: 0.859
local terms energy: -152.199344
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -45.975
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -520.566661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.566661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.706847 (E_RNA)
where:
Base-Base interactions energy: -371.787
where: short stacking energy: -142.817
Base-Backbone interact. energy: -0.001
local terms energy: -149.843063
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -49.075
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -500.359132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.359132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.649092 (E_RNA)
where:
Base-Base interactions energy: -364.359
where: short stacking energy: -135.542
Base-Backbone interact. energy: -0.001
local terms energy: -136.288448
where:
bonds (distance) C4'-P energy: -16.697
bonds (distance) P-C4' energy: -18.161
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -47.753
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: 6
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -453.724650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.724650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.741759 (E_RNA)
where:
Base-Base interactions energy: -330.181
where: short stacking energy: -118.140
Base-Backbone interact. energy: -0.249
local terms energy: -124.311450
where:
bonds (distance) C4'-P energy: -20.077
bonds (distance) P-C4' energy: -20.913
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -37.580
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: 8
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -419.550749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.550749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.532960 (E_RNA)
where:
Base-Base interactions energy: -304.327
where: short stacking energy: -101.100
Base-Backbone interact. energy: 0.172
local terms energy: -118.378672
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -20.331
flat angles P-C4'-P energy: -17.040
tors. eta vs tors. theta energy: -31.249
Dist. restrs. and SS energy: 2.982 (S_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: 497
Temperature: 1.285714
Total energy: -312.650078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.650078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.539248 (E_RNA)
where:
Base-Base interactions energy: -221.347
where: short stacking energy: -85.390
Base-Backbone interact. energy: 0.223
local terms energy: -104.414726
where:
bonds (distance) C4'-P energy: -19.680
bonds (distance) P-C4' energy: -32.356
flat angles C4'-P-C4' energy: -18.204
flat angles P-C4'-P energy: -15.442
tors. eta vs tors. theta energy: -18.733
Dist. restrs. and SS energy: 12.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -290.746465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.746465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.511540 (E_RNA)
where:
Base-Base interactions energy: -205.923
where: short stacking energy: -78.268
Base-Backbone interact. energy: 1.072
local terms energy: -103.660466
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -23.929
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -18.522
Dist. restrs. and SS energy: 17.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -541.768172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.768172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.922919 (E_RNA)
where:
Base-Base interactions energy: -385.314
where: short stacking energy: -149.515
Base-Backbone interact. energy: -0.005
local terms energy: -156.603300
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -46.808
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -526.102122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.102122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.382535 (E_RNA)
where:
Base-Base interactions energy: -377.273
where: short stacking energy: -146.666
Base-Backbone interact. energy: -0.017
local terms energy: -149.093147
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -44.648
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -512.464401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.464401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.799965 (E_RNA)
where:
Base-Base interactions energy: -373.104
where: short stacking energy: -137.684
Base-Backbone interact. energy: -0.041
local terms energy: -139.654467
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -23.789
flat angles C4'-P-C4' energy: -22.227
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -45.574
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: 4, replica: 5
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -483.948260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.948260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.621613 (E_RNA)
where:
Base-Base interactions energy: -354.133
where: short stacking energy: -130.554
Base-Backbone interact. energy: -0.003
local terms energy: -130.484714
where:
bonds (distance) C4'-P energy: -20.215
bonds (distance) P-C4' energy: -22.844
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -44.722
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: 6
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -426.474851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.474851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.468940 (E_RNA)
where:
Base-Base interactions energy: -321.701
where: short stacking energy: -116.977
Base-Backbone interact. energy: 0.784
local terms energy: -110.552592
where:
bonds (distance) C4'-P energy: -11.288
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -35.932
Dist. restrs. and SS energy: 4.994 (S_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: 498
Temperature: 1.221429
Total energy: -421.974068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.974068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.073430 (E_RNA)
where:
Base-Base interactions energy: -309.756
where: short stacking energy: -110.172
Base-Backbone interact. energy: -0.729
local terms energy: -113.588479
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -22.726
flat angles C4'-P-C4' energy: -18.132
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -32.830
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -281.669739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.669739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.726468 (E_RNA)
where:
Base-Base interactions energy: -207.470
where: short stacking energy: -78.831
Base-Backbone interact. energy: 3.411
local terms energy: -98.667028
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -18.971
flat angles P-C4'-P energy: -13.692
tors. eta vs tors. theta energy: -17.232
Dist. restrs. and SS energy: 21.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -289.858253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.858253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.543332 (E_RNA)
where:
Base-Base interactions energy: -218.787
where: short stacking energy: -85.885
Base-Backbone interact. energy: 0.162
local terms energy: -89.919062
where:
bonds (distance) C4'-P energy: -16.311
bonds (distance) P-C4' energy: -18.403
flat angles C4'-P-C4' energy: -18.535
flat angles P-C4'-P energy: -11.998
tors. eta vs tors. theta energy: -24.672
Dist. restrs. and SS energy: 18.685 (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: 4
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -533.414829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.414829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.511823 (E_RNA)
where:
Base-Base interactions energy: -380.502
where: short stacking energy: -145.907
Base-Backbone interact. energy: -0.001
local terms energy: -153.008163
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -26.724
tors. eta vs tors. theta energy: -45.979
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -530.639335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.639335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.173536 (E_RNA)
where:
Base-Base interactions energy: -381.320
where: short stacking energy: -147.583
Base-Backbone interact. energy: -0.027
local terms energy: -149.825833
where:
bonds (distance) C4'-P energy: -25.069
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -48.194
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: 2
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -519.243660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.243660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.516935 (E_RNA)
where:
Base-Base interactions energy: -370.597
where: short stacking energy: -141.730
Base-Backbone interact. energy: -0.291
local terms energy: -148.993877
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -497.542029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.542029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.539187 (E_RNA)
where:
Base-Base interactions energy: -354.312
where: short stacking energy: -139.153
Base-Backbone interact. energy: -0.004
local terms energy: -144.222779
where:
bonds (distance) C4'-P energy: -17.821
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -47.277
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: 5, replica: 6
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -446.770816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.770816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.764438 (E_RNA)
where:
Base-Base interactions energy: -329.706
where: short stacking energy: -117.242
Base-Backbone interact. energy: 0.030
local terms energy: -119.087919
where:
bonds (distance) C4'-P energy: -14.362
bonds (distance) P-C4' energy: -24.080
flat angles C4'-P-C4' energy: -24.555
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -35.631
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 499
Temperature: 1.221429
Total energy: -420.565931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.565931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.242635 (E_RNA)
where:
Base-Base interactions energy: -308.727
where: short stacking energy: -116.665
Base-Backbone interact. energy: 0.021
local terms energy: -115.536212
where:
bonds (distance) C4'-P energy: -14.686
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -10.298
tors. eta vs tors. theta energy: -31.391
Dist. restrs. and SS energy: 3.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -302.783401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.783401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.550844 (E_RNA)
where:
Base-Base interactions energy: -209.834
where: short stacking energy: -76.087
Base-Backbone interact. energy: -0.253
local terms energy: -106.463000
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -14.105
tors. eta vs tors. theta energy: -16.819
Dist. restrs. and SS energy: 13.767 (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: 3
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -293.922036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.922036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.829955 (E_RNA)
where:
Base-Base interactions energy: -221.230
where: short stacking energy: -89.922
Base-Backbone interact. energy: -0.744
local terms energy: -81.856265
where:
bonds (distance) C4'-P energy: -11.600
bonds (distance) P-C4' energy: -19.544
flat angles C4'-P-C4' energy: -16.600
flat angles P-C4'-P energy: -13.121
tors. eta vs tors. theta energy: -20.991
Dist. restrs. and SS energy: 9.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -531.395212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.395212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.767804 (E_RNA)
where:
Base-Base interactions energy: -378.486
where: short stacking energy: -141.206
Base-Backbone interact. energy: -0.166
local terms energy: -153.116634
where:
bonds (distance) C4'-P energy: -26.039
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -48.268
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: 2, replica: 4
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -525.053560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.053560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.219855 (E_RNA)
where:
Base-Base interactions energy: -370.450
where: short stacking energy: -145.618
Base-Backbone interact. energy: -0.002
local terms energy: -154.767747
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -48.084
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -510.557028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.557028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.855090 (E_RNA)
where:
Base-Base interactions energy: -363.926
where: short stacking energy: -143.702
Base-Backbone interact. energy: -0.009
local terms energy: -147.547974
where:
bonds (distance) C4'-P energy: -20.806
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -26.319
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -47.305
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -494.518527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.518527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.276604 (E_RNA)
where:
Base-Base interactions energy: -352.927
where: short stacking energy: -131.451
Base-Backbone interact. energy: -0.005
local terms energy: -142.345352
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -459.992130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.992130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.173440 (E_RNA)
where:
Base-Base interactions energy: -335.449
where: short stacking energy: -126.313
Base-Backbone interact. energy: 3.184
local terms energy: -131.909139
where:
bonds (distance) C4'-P energy: -14.511
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -37.184
Dist. restrs. and SS energy: 4.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -406.979349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.979349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.986996 (E_RNA)
where:
Base-Base interactions energy: -297.053
where: short stacking energy: -109.182
Base-Backbone interact. energy: 0.374
local terms energy: -115.308345
where:
bonds (distance) C4'-P energy: -23.132
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -25.419
flat angles P-C4'-P energy: -13.360
tors. eta vs tors. theta energy: -29.000
Dist. restrs. and SS energy: 5.008 (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: 3
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -277.221062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.221062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.427696 (E_RNA)
where:
Base-Base interactions energy: -202.013
where: short stacking energy: -85.888
Base-Backbone interact. energy: 1.543
local terms energy: -92.153508
where:
bonds (distance) C4'-P energy: -15.516
bonds (distance) P-C4' energy: -22.297
flat angles C4'-P-C4' energy: -18.879
flat angles P-C4'-P energy: -10.320
tors. eta vs tors. theta energy: -25.142
Dist. restrs. and SS energy: 15.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -271.760903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.760903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.356421 (E_RNA)
where:
Base-Base interactions energy: -183.396
where: short stacking energy: -63.572
Base-Backbone interact. energy: 1.095
local terms energy: -103.055159
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -17.449
flat angles P-C4'-P energy: -17.639
tors. eta vs tors. theta energy: -21.500
Dist. restrs. and SS energy: 13.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -524.402568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.402568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.772183 (E_RNA)
where:
Base-Base interactions energy: -373.201
where: short stacking energy: -138.690
Base-Backbone interact. energy: -0.014
local terms energy: -151.557428
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -49.074
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -526.452060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.452060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.809790 (E_RNA)
where:
Base-Base interactions energy: -380.942
where: short stacking energy: -151.393
Base-Backbone interact. energy: -0.002
local terms energy: -145.866032
where:
bonds (distance) C4'-P energy: -25.674
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -44.673
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: 2
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -501.005608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.005608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.550465 (E_RNA)
where:
Base-Base interactions energy: -360.725
where: short stacking energy: -136.041
Base-Backbone interact. energy: -0.031
local terms energy: -140.794522
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -44.889
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -499.830584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.830584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.338832 (E_RNA)
where:
Base-Base interactions energy: -349.129
where: short stacking energy: -135.105
Base-Backbone interact. energy: -0.001
local terms energy: -151.209270
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -28.940
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -17.792
tors. eta vs tors. theta energy: -45.250
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: 6
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -437.258342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.258342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.819851 (E_RNA)
where:
Base-Base interactions energy: -326.356
where: short stacking energy: -119.609
Base-Backbone interact. energy: 2.295
local terms energy: -116.758867
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -21.760
flat angles C4'-P-C4' energy: -23.177
flat angles P-C4'-P energy: -19.290
tors. eta vs tors. theta energy: -34.550
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: 6, replica: 8
=====================================
Write number: 501
Temperature: 1.221429
Total energy: -415.773154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.773154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.465651 (E_RNA)
where:
Base-Base interactions energy: -303.509
where: short stacking energy: -118.350
Base-Backbone interact. energy: 2.183
local terms energy: -119.140497
where:
bonds (distance) C4'-P energy: -15.188
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -12.532
tors. eta vs tors. theta energy: -35.432
Dist. restrs. and SS energy: 4.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -286.927084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.927084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.722849 (E_RNA)
where:
Base-Base interactions energy: -201.790
where: short stacking energy: -71.697
Base-Backbone interact. energy: -1.399
local terms energy: -96.534046
where:
bonds (distance) C4'-P energy: -15.925
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -18.271
flat angles P-C4'-P energy: -12.879
tors. eta vs tors. theta energy: -25.184
Dist. restrs. and SS energy: 12.796 (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: 1
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -295.857978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.857978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.884651 (E_RNA)
where:
Base-Base interactions energy: -211.445
where: short stacking energy: -76.611
Base-Backbone interact. energy: -0.545
local terms energy: -94.894772
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -19.388
flat angles C4'-P-C4' energy: -24.331
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -16.263
Dist. restrs. and SS energy: 11.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
replica 4 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 1524443
moves confirmed later: 1547661
all moves confirmed: 3072104
percent of confirmed moves: 3.840130
current total energy: -486.689955
recalc. total energy: -486.689955
replica 7 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 1497632
moves confirmed later: 1516622
all moves confirmed: 3014254
percent of confirmed moves: 3.767818
current total energy: -502.057909
recalc. total energy: -502.057909
replica 2 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 1558799
moves confirmed later: 1582535
all moves confirmed: 3141334
percent of confirmed moves: 3.926668
current total energy: -483.152744
recalc. total energy: -483.152744
replica 5 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 1500160
moves confirmed later: 1522105
all moves confirmed: 3022265
percent of confirmed moves: 3.777831
current total energy: -470.483539
recalc. total energy: -470.483539
replica 8 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 2079276
moves confirmed later: 2111615
all moves confirmed: 4190891
percent of confirmed moves: 5.238614
current total energy: -394.737044
recalc. total energy: -394.737044
replica 6 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 1731992
moves confirmed later: 1759618
all moves confirmed: 3491610
percent of confirmed moves: 4.364513
current total energy: -403.535632
recalc. total energy: -403.535632
replica 3 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 2203058
moves confirmed later: 2236162
all moves confirmed: 4439220
percent of confirmed moves: 5.549025
current total energy: -249.416761
recalc. total energy: -249.416761
replica 1 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 2047042
moves confirmed later: 2079873
all moves confirmed: 4126915
percent of confirmed moves: 5.158644
current total energy: -215.182356
recalc. total energy: -215.182356
out arg RESULTS//1/Two-chained_RNA-5c857229_01
Time of doing 800000 iterations: 571.283 seconds